@MOLECULE 91865970 459 495 1 SMALL USER_CHARGES @ATOM 1 S1 -10.7669 -5.1961 -44.2510 S.3 1 noname 0.0308 2 S2 -7.3358 -8.4175 -51.7305 S.2 1 noname -0.0057 3 S3 -10.1774 -18.1049 -50.8419 S.2 1 noname -0.0057 4 S4 -11.8516 -11.1507 -49.0271 S.2 1 noname -0.0057 5 S5 -5.2858 -2.9552 -43.7679 S.2 1 noname -0.0057 6 S6 -12.5430 -17.3619 -45.2559 S.2 1 noname -0.0057 7 S7 0.4132 2.3547 -48.1157 S.2 1 noname -0.0057 8 S8 1.4526 2.1251 -42.2567 S.2 1 noname -0.0057 9 S9 5.5724 -2.9253 -25.6715 S.2 1 noname -0.0057 10 S10 1.3129 2.6554 -31.2835 S.2 1 noname -0.0057 11 S11 5.7749 -3.1248 -36.4362 S.2 1 noname -0.0057 12 S12 -15.0832 -10.6485 -43.5020 S.2 1 noname -0.0057 13 S13 1.2829 2.9391 -20.3777 S.2 1 noname -0.0057 14 P1 -8.6685 -9.7537 -51.2636 P 1 noname -0.0429 15 P2 -10.2339 -16.7065 -49.4936 P 1 noname -0.0429 16 P3 -9.7801 -5.8657 -45.8265 P 1 noname 0.0092 17 P4 -12.9298 -12.3060 -47.9033 P 1 noname -0.0429 18 P5 -6.4197 -1.7165 -44.7473 P 1 noname -0.0429 19 P6 -12.6881 -15.9429 -43.9380 P 1 noname -0.0429 20 P7 -0.6885 0.9182 -47.4065 P 1 noname -0.0429 21 P8 2.7726 1.1645 -43.3129 P 1 noname -0.0429 22 P9 4.3444 -1.9363 -26.8082 P 1 noname -0.0429 23 P10 2.5568 1.6399 -32.3746 P 1 noname -0.0429 24 P11 4.5477 -2.2112 -37.6349 P 1 noname -0.0429 25 P12 -16.2046 -11.8294 -42.4426 P 1 noname -0.0429 26 P13 2.4988 1.8709 -21.4504 P 1 noname -0.0429 27 O1 -7.2635 -12.9070 -48.7475 O.3 1 noname -0.3511 28 O2 -11.9833 -6.5009 -49.5957 O.3 1 noname -0.3511 29 O3 -15.1065 -16.6935 -48.2346 O.3 1 noname -0.3511 30 O4 -9.6896 -1.5432 -48.3305 O.3 1 noname -0.3511 31 O5 -11.2483 -11.2928 -43.2676 O.3 1 noname -0.3511 32 O6 -9.1432 -15.5970 -49.8820 O.3 1 noname -0.1884 33 O7 -9.6137 -9.2214 -50.0856 O.3 1 noname -0.1884 34 O8 -13.2284 -13.6360 -48.7447 O.3 1 noname -0.1884 35 O9 -9.0209 -4.6708 -46.5817 O.3 1 noname -0.1705 36 O10 3.0204 -2.2737 -46.8242 O.3 1 noname -0.3511 37 O11 -3.4986 2.2408 -44.3028 O.3 1 noname -0.3536 38 O12 -7.8951 -11.0586 -50.7859 O.3 1 noname -0.1907 39 O13 -11.8371 -14.6781 -44.4317 O.3 1 noname -0.1884 40 O14 -11.6603 -16.0122 -49.4571 O.3 1 noname -0.1907 41 O15 -10.8201 -6.5434 -46.8250 O.3 1 noname -0.1728 42 O16 -17.3305 -16.6689 -42.3546 O.3 1 noname -0.3511 43 O17 -5.5629 -0.5412 -45.4144 O.3 1 noname -0.1884 44 O18 -12.1451 -12.7155 -46.5873 O.3 1 noname -0.1907 45 O19 0.1646 -0.0685 -46.4827 O.3 1 noname -0.1884 46 O20 -7.1435 -2.5331 -45.8949 O.3 1 noname -0.1907 47 O21 6.1020 1.3813 -28.9790 O.3 1 noname -0.3537 48 O22 6.2884 1.0891 -39.8754 O.3 1 noname -0.3536 49 O23 0.8304 -1.5276 -23.4321 O.3 1 noname -0.3511 50 O24 0.8478 -1.7758 -34.4203 O.3 1 noname -0.3536 51 O25 3.7623 0.3145 -42.3849 O.3 1 noname -0.1884 52 O26 -1.8441 1.5846 -46.5481 O.3 1 noname -0.1907 53 O27 -16.1478 -13.2940 -43.0916 O.3 1 noname -0.1884 54 O28 -14.1924 -15.4643 -43.7925 O.3 1 noname -0.1907 55 O29 3.4958 0.7244 -31.4864 O.3 1 noname -0.1884 56 O30 3.3825 -0.9916 -25.9470 O.3 1 noname -0.1884 57 O31 2.0004 0.1710 -44.2719 O.3 1 noname -0.1907 58 O32 3.5284 -1.2693 -36.8369 O.3 1 noname -0.1884 59 O33 5.1971 -1.0353 -27.7848 O.3 1 noname -0.1907 60 O34 -9.5301 -10.0864 -52.5472 O.3 1 noname -0.2029 61 O35 5.4083 -1.3248 -38.6239 O.3 1 noname -0.1907 62 O36 -9.8409 -17.3099 -48.0869 O.3 1 noname -0.2029 63 O37 1.7239 0.7023 -33.3338 O.3 1 noname -0.1907 64 O38 -14.2979 -11.5859 -47.5743 O.3 1 noname -0.2029 65 O39 6.1631 3.0115 -19.2634 O.3 1 noname -0.3512 66 O40 1.6450 0.9047 -22.3535 O.3 1 noname -0.1907 67 O41 -8.7879 -6.8471 -45.3680 O.2 1 noname -0.2211 68 O42 3.4581 0.9745 -20.5318 O.3 1 noname -0.1884 69 O43 -7.5032 -1.1217 -43.7601 O.3 1 noname -0.2029 70 O44 -12.0826 -16.4368 -42.5632 O.3 1 noname -0.2029 71 O45 -15.5739 -9.9386 -37.8372 O.3 1 noname -0.3537 72 O46 -15.6982 -11.9302 -40.9444 O.3 1 noname -0.1907 73 O47 -1.3291 0.1157 -48.6085 O.3 1 noname -0.2029 74 O48 3.5861 2.2040 -44.1845 O.3 1 noname -0.2029 75 O49 3.4924 -2.9603 -27.6629 O.3 1 noname -0.2029 76 O50 3.4203 2.6391 -33.2416 O.3 1 noname -0.2029 77 O51 3.7506 -3.2893 -38.4736 O.3 1 noname -0.2029 78 O52 -17.7038 -11.3312 -42.4894 O.3 1 noname -0.2029 79 O53 -14.4030 -13.2232 -38.7678 O.3 1 noname -0.3900 80 O54 3.2976 2.8363 -22.4202 O.3 1 noname -0.2029 81 O55 -5.3845 0.4331 -41.3331 O.2 1 noname -0.2488 82 O56 7.3241 2.7341 -21.9774 O.3 1 noname -0.3934 83 O57 -3.4997 -14.6477 -43.8052 O.2 1 noname -0.2752 84 O58 -13.9527 -2.1144 -53.8794 O.2 1 noname -0.2752 85 O59 4.8428 4.6027 -30.8861 O.2 1 noname -0.2798 86 O60 -15.3690 1.6131 -47.2457 O.2 1 noname -0.2752 87 O61 4.9569 4.2660 -41.8062 O.2 1 noname -0.2488 88 O62 2.2349 -5.1105 -36.0240 O.2 1 noname -0.2488 89 O63 6.4628 -3.5674 -52.0779 O.2 1 noname -0.2752 90 O64 6.0301 7.3768 -27.4999 O.2 1 noname -0.2887 91 O65 -12.3187 -10.6815 -35.6328 O.2 1 noname -0.2798 92 O66 8.4845 3.7684 -13.2256 O.2 1 noname -0.2752 93 O67 -11.8613 -6.3106 -34.4986 O.2 1 noname -0.2887 94 N1 -6.9348 -13.3065 -46.4297 N.3 1 noname 0.0254 95 N2 -12.6904 -5.9493 -51.8185 N.3 1 noname 0.0254 96 N3 -17.1931 -16.0156 -47.1272 N.3 1 noname 0.0247 97 N4 -11.9962 -1.3321 -47.9229 N.3 1 noname 0.0254 98 N5 -10.8964 -11.4512 -40.8288 N.3 1 noname 0.0247 99 N6 3.0761 -2.8346 -49.1575 N.3 1 noname 0.0254 100 N7 -3.9584 2.1258 -41.9381 N.3 1 noname 0.0543 101 N8 -18.8225 -16.3640 -40.5881 N.3 1 noname 0.0247 102 N9 0.2373 -3.8454 -23.7504 N.3 1 noname 0.0247 103 N10 6.2752 3.7727 -29.2966 N.3 1 noname 0.0361 104 N11 6.4010 3.4880 -40.2019 N.3 1 noname 0.0543 105 N12 0.7377 -4.1944 -34.5446 N.3 1 noname 0.0543 106 N13 -5.8852 -13.0233 -44.4823 N.2 1 noname -0.1980 107 N14 -12.6553 -4.7648 -53.7273 N.2 1 noname -0.1980 108 N15 -18.8944 -15.7295 -45.6862 N.2 1 noname -0.2174 109 N16 -13.3170 -0.3389 -46.4056 N.2 1 noname -0.1980 110 N17 -5.4532 -15.0685 -47.3289 N.2 1 noname -0.2035 111 N18 -13.9605 -4.3146 -50.4764 N.2 1 noname -0.2035 112 N19 -10.8244 -11.2226 -38.5955 N.2 1 noname -0.2174 113 N20 -17.0658 -18.4769 -46.9480 N.2 1 noname -0.2443 114 N21 -12.8895 -0.1677 -49.9074 N.2 1 noname -0.2035 115 N22 6.4991 2.2254 -16.9686 N.3 1 noname 0.0254 116 N23 3.7032 -2.8442 -51.3129 N.2 1 noname -0.1980 117 N24 -11.3861 -9.0843 -41.3542 N.2 1 noname -0.2443 118 N25 -3.7183 -15.6628 -45.8434 N.3 1 noname 0.0507 119 N26 -14.5513 -2.3767 -51.6873 N.3 1 noname 0.0507 120 N27 5.2555 -3.5152 -48.2123 N.2 1 noname -0.2035 121 N28 -18.9654 -16.5338 -38.3613 N.2 1 noname -0.2174 122 N29 -14.6412 1.3279 -49.3951 N.3 1 noname 0.0507 123 N30 -14.1129 -9.3017 -36.0062 N.3 1 noname 0.0361 124 N31 -0.0464 -6.0577 -23.5300 N.2 1 noname -0.2174 125 N32 5.4270 6.0071 -29.1959 N.3 1 noname 0.0797 126 N33 -3.8396 1.0786 -39.7923 N.2 1 noname -0.1588 127 N34 -20.0182 -18.4498 -41.1354 N.2 1 noname -0.2443 128 N35 -18.6467 -19.3803 -45.4445 N.2 1 noname -0.2576 129 N36 -0.6435 -3.1993 -21.5368 N.2 1 noname -0.2443 130 N37 6.9139 -3.8612 -49.8548 N.3 1 noname 0.0507 131 N38 -11.5195 -7.7185 -39.4322 N.2 1 noname -0.2576 132 N39 5.5000 5.7027 -40.1285 N.2 1 noname -0.1588 133 N40 -20.1677 -18.0276 -44.2408 N.3 1 noname -0.1031 134 N41 1.6628 -6.3715 -34.2223 N.2 1 noname -0.1588 135 N42 -3.9037 -16.7332 -47.9358 N.3 1 noname -0.1233 136 N43 -15.1871 -2.6014 -49.4284 N.3 1 noname -0.1233 137 N44 -11.2365 -8.5783 -37.2505 N.3 1 noname -0.1031 138 N45 -13.9158 1.0745 -51.6235 N.3 1 noname -0.1233 139 N46 6.9083 1.8702 -14.8109 N.2 1 noname -0.1980 140 N47 -20.7334 -19.6365 -39.2254 N.2 1 noname -0.2576 141 N48 7.8106 4.3168 -17.1701 N.2 1 noname -0.2035 142 N49 -1.5074 -5.0297 -20.3245 N.2 1 noname -0.2576 143 N50 -2.2542 1.7337 -38.2022 N.3 1 noname -0.1313 144 N51 7.4236 -4.1735 -47.5744 N.3 1 noname -0.1233 145 N52 -20.3273 -18.8646 -37.0268 N.3 1 noname -0.1031 146 N53 -12.0719 -8.4923 -35.0609 N.3 1 noname 0.0797 147 N54 -1.4267 -7.2470 -21.1447 N.3 1 noname -0.1031 148 N55 6.0534 7.1864 -38.4078 N.3 1 noname -0.1313 149 N56 8.7124 5.0569 -15.0978 N.3 1 noname 0.0507 150 N57 1.0850 -7.6758 -32.3688 N.3 1 noname -0.1313 151 N58 9.0555 6.3032 -17.0606 N.3 1 noname -0.1233 152 C1 -9.1815 -14.3303 -49.1747 C.3 1 noname 0.1037 153 C2 -10.3905 -8.0252 -50.3329 C.3 1 noname 0.1037 154 C3 -8.1610 -13.3240 -49.7912 C.3 1 noname 0.1114 155 C4 -11.1102 -7.5122 -49.0689 C.3 1 noname 0.1115 156 C5 -13.9725 -14.6719 -48.0665 C.3 1 noname 0.1037 157 C6 -8.7246 -14.4201 -47.7115 C.3 1 noname 0.0207 158 C7 -11.6183 -8.2010 -51.2350 C.3 1 noname 0.0207 159 C8 -14.0056 -15.9993 -48.8551 C.3 1 noname 0.1114 160 C9 -7.9012 -13.1482 -47.4883 C.3 1 noname 0.1330 161 C10 -12.5253 -7.0083 -50.8367 C.3 1 noname 0.1330 162 C11 -9.7715 -3.4862 -46.9337 C.3 1 noname 0.1045 163 C12 -15.4697 -14.3720 -47.9747 C.3 1 noname 0.0207 164 C13 -8.8467 -2.4647 -47.6312 C.3 1 noname 0.1115 165 C14 -16.1848 -15.7318 -48.1339 C.3 1 noname 0.1330 166 C15 -10.8645 -3.6061 -48.0087 C.3 1 noname 0.0207 167 C16 -12.0464 -13.4454 -43.6937 C.3 1 noname 0.1037 168 C17 -10.9706 -2.1582 -48.5322 C.3 1 noname 0.1330 169 C18 -11.3476 -12.2363 -44.3549 C.3 1 noname 0.1114 170 C19 -11.4152 -13.4318 -42.2979 C.3 1 noname 0.0207 171 C20 -10.7464 -12.0506 -42.1415 C.3 1 noname 0.1330 172 C21 -8.8226 -12.0925 -50.4547 C.3 1 noname 0.0892 173 C22 -10.1393 -6.9678 -48.0112 C.3 1 noname 0.0900 174 C23 1.3121 -0.7139 -47.0762 C.3 1 noname 0.1037 175 C24 -4.8118 0.3062 -44.5244 C.3 1 noname 0.1034 176 C25 -12.6796 -16.7905 -48.8172 C.3 1 noname 0.0892 177 C26 2.1344 -1.4832 -46.0248 C.3 1 noname 0.1114 178 C27 -3.8887 1.2718 -45.2876 C.3 1 noname 0.1111 179 C28 0.9976 -1.8735 -48.0252 C.3 1 noname 0.0207 180 C29 -5.6323 1.3591 -43.7695 C.3 1 noname 0.0179 181 C30 2.2652 -2.7616 -47.9547 C.3 1 noname 0.1330 182 C31 -7.9706 -1.6598 -46.6614 C.3 1 noname 0.0892 183 C32 -4.5236 2.3269 -43.2810 C.3 1 noname 0.1256 184 C33 -12.0911 -11.6844 -45.5919 C.3 1 noname 0.0892 185 C34 -16.6558 -14.3952 -42.2970 C.3 1 noname 0.1037 186 C35 -16.4364 -15.7558 -42.9983 C.3 1 noname 0.1114 187 C36 -18.1826 -14.4307 -42.1413 C.3 1 noname 0.0207 188 C37 -18.4887 -15.9290 -41.9271 C.3 1 noname 0.1330 189 C38 4.5691 1.0628 -41.4556 C.3 1 noname 0.1034 190 C39 4.3688 1.4139 -30.5417 C.3 1 noname 0.1034 191 C40 5.1919 0.4844 -29.6054 C.3 1 noname 0.1111 192 C41 2.5578 -1.6488 -24.9702 C.3 1 noname 0.1037 193 C42 5.3866 0.1686 -40.5101 C.3 1 noname 0.1111 194 C43 1.7224 -0.6628 -24.1443 C.3 1 noname 0.1114 195 C44 5.5770 2.1311 -31.1664 C.3 1 noname 0.0179 196 C45 2.6458 -1.9232 -35.9091 C.3 1 noname 0.1034 197 C46 5.7605 1.8101 -42.0678 C.3 1 noname 0.0179 198 C47 1.4024 -2.4726 -25.5407 C.3 1 noname 0.0207 199 C48 -2.6554 0.5969 -45.9111 C.3 1 noname 0.0892 200 C49 6.4256 2.4435 -29.9088 C.3 1 noname 0.1251 201 C50 1.8006 -0.9370 -35.0899 C.3 1 noname 0.1111 202 C51 2.9221 -0.5704 -45.0743 C.3 1 noname 0.0892 203 C52 0.4122 -2.5439 -24.3603 C.3 1 noname 0.1330 204 C53 6.5903 2.1589 -40.8054 C.3 1 noname 0.1256 205 C54 1.4646 -2.6844 -36.5255 C.3 1 noname 0.0179 206 C55 -14.9976 -16.3023 -42.9648 C.3 1 noname 0.0892 207 C56 0.5933 -2.9239 -35.2648 C.3 1 noname 0.1256 208 C57 -5.8887 -14.1580 -46.4037 C.2 1 noname 0.0396 209 C58 -13.3451 -4.7918 -51.6020 C.2 1 noname 0.0396 210 C59 -17.5458 -17.2285 -46.6576 C.2 1 noname 0.1237 211 C60 -6.9132 -12.6201 -45.2585 C.2 1 noname -0.0205 212 C61 4.3243 -0.2465 -28.5868 C.3 1 noname 0.0892 213 C62 -12.2803 -5.9065 -53.1183 C.2 1 noname -0.0205 214 C63 -12.8089 -0.4807 -48.5773 C.2 1 noname 0.0396 215 C64 4.5426 -0.5650 -39.4653 C.3 1 noname 0.0892 216 C65 -18.0426 -15.1256 -46.5365 C.2 1 noname -0.0368 217 C66 2.6123 -0.1255 -34.0820 C.3 1 noname 0.0892 218 C67 2.5467 0.1445 -23.1519 C.3 1 noname 0.0892 219 C68 -11.1482 -10.1592 -40.5405 C.2 1 noname 0.1237 220 C69 -12.3101 -1.2116 -46.6026 C.2 1 noname -0.0205 221 C70 -5.2487 -13.9728 -45.1757 C.2 1 noname 0.0953 222 C71 -13.3155 -4.0690 -52.7994 C.2 1 noname 0.0953 223 C72 4.3279 1.7423 -19.6990 C.3 1 noname 0.1037 224 C73 -10.6980 -12.0737 -39.6314 C.2 1 noname -0.0368 225 C74 -18.5996 -17.0290 -45.7577 C.2 1 noname 0.0252 226 C75 5.1160 0.9154 -18.6993 C.3 1 noname 0.0207 227 C76 5.4676 2.5208 -20.4081 C.3 1 noname 0.1102 228 C77 4.3755 -3.1906 -49.2102 C.2 1 noname 0.0396 229 C78 -13.6335 0.1171 -47.6194 C.2 1 noname 0.0953 230 C79 6.2599 1.9100 -18.3502 C.3 1 noname 0.1330 231 C80 2.6907 -2.6344 -50.4495 C.2 1 noname -0.0205 232 C81 -11.0884 -10.0362 -39.1474 C.2 1 noname 0.0252 233 C82 -19.4870 -17.4999 -40.3049 C.2 1 noname 0.1237 234 C83 -15.6914 -11.0921 -38.6832 C.3 1 noname 0.1099 235 C84 -2.8993 2.9450 -41.5531 C.2 1 noname -0.0523 236 C85 -14.4067 -11.8642 -38.3486 C.3 1 noname 0.0864 237 C86 -18.5116 -15.7919 -39.3919 C.2 1 noname -0.0368 238 C87 -4.4306 1.1809 -41.0273 C.2 1 noname 0.1019 239 C88 4.7475 -3.1928 -50.5584 C.2 1 noname 0.0953 240 C89 -0.2941 -4.0693 -22.5363 C.2 1 noname 0.1237 241 C90 -14.3859 -11.7549 -36.8317 C.3 1 noname 0.0167 242 C91 -14.9848 -10.3433 -36.5686 C.3 1 noname 0.1250 243 C92 -4.1155 -14.7629 -44.8868 C.2 1 noname 0.0884 244 C93 -13.9460 -2.8080 -52.8395 C.2 1 noname 0.0884 245 C94 6.9816 4.0284 -28.1245 C.2 1 noname -0.0377 246 C95 -15.8266 -10.7265 -40.1786 C.3 1 noname 0.0891 247 C96 0.4075 -5.0710 -24.3240 C.2 1 noname -0.0368 248 C97 5.4881 4.7934 -29.8326 C.2 1 noname 0.0298 249 C98 -19.1659 -18.1533 -45.1219 C.2 1 noname 0.0729 250 C99 6.3544 1.8175 -21.4915 C.3 1 noname 0.0721 251 C100 -19.5660 -17.5921 -38.9129 C.2 1 noname 0.0252 252 C101 -14.5940 1.0548 -48.0520 C.2 1 noname 0.0884 253 C102 7.0939 3.7724 -39.0282 C.2 1 noname -0.0523 254 C103 -4.3529 -15.8341 -47.0496 C.2 1 noname -0.0771 255 C104 5.5927 4.4833 -40.7522 C.2 1 noname 0.1019 256 C105 -14.5746 -3.0918 -50.5147 C.2 1 noname -0.0771 257 C106 -0.0061 -4.3747 -33.3800 C.2 1 noname -0.0523 258 C107 -11.2823 -8.7618 -38.5771 C.2 1 noname 0.0729 259 C108 -0.5109 -5.4464 -22.4368 C.2 1 noname 0.0252 260 C109 1.5735 -5.2278 -34.9698 C.2 1 noname 0.1019 261 C110 -13.8161 0.7489 -50.3275 C.2 1 noname -0.0771 262 C111 -2.2517 2.8763 -40.2878 C.2 1 noname -0.0084 263 C112 6.9503 5.2681 -27.4257 C.2 1 noname 0.0437 264 C113 6.0724 -3.5448 -50.8906 C.2 1 noname 0.0884 265 C114 -17.6206 -19.5705 -46.3374 C.2 1 noname 0.0503 266 C115 7.2355 3.2595 -16.5217 C.2 1 noname 0.0396 267 C116 -2.7888 1.8862 -39.4214 C.2 1 noname -0.0358 268 C117 -11.5757 -7.8466 -40.7980 C.2 1 noname 0.0503 269 C118 6.1250 6.2515 -28.0358 C.2 1 noname 0.0638 270 C119 7.0298 5.0190 -38.3423 C.2 1 noname -0.0084 271 C120 6.5428 -3.8544 -48.5326 C.2 1 noname -0.0771 272 C121 -20.2173 -18.7114 -38.3534 C.2 1 noname 0.0729 273 C122 6.3081 1.3950 -15.9107 C.2 1 noname -0.0205 274 C123 0.0538 -5.5423 -32.5700 C.2 1 noname -0.0084 275 C124 -1.1601 -5.9417 -21.2887 C.2 1 noname 0.0729 276 C125 7.4703 3.0287 -15.1649 C.2 1 noname 0.0953 277 C126 6.1857 5.9762 -38.9678 C.2 1 noname -0.0358 278 C127 7.6977 5.5078 -26.1946 C.3 1 noname -0.0339 279 C128 0.9429 -6.5372 -33.0609 C.2 1 noname -0.0358 280 C129 -20.6522 -19.5351 -40.5928 C.2 1 noname 0.0503 281 C130 -14.6312 -8.0138 -35.8876 C.2 1 noname -0.0377 282 C131 -12.8105 -9.5342 -35.5668 C.2 1 noname 0.0298 283 C132 -1.2556 -3.6823 -20.4126 C.2 1 noname 0.0503 284 C133 -13.9086 -6.9026 -35.3689 C.2 1 noname 0.0437 285 C134 8.2386 3.9498 -14.4377 C.2 1 noname 0.0884 286 C135 8.5297 5.2334 -16.4485 C.2 1 noname -0.0771 287 C136 -12.5845 -7.2189 -34.9618 C.2 1 noname 0.0638 288 C137 -14.4758 -5.5613 -35.2647 C.3 1 noname -0.0339 289 H1 -10.1961 -13.9170 -49.1773 H 1 noname 0.0642 290 H2 -9.7672 -7.2192 -50.7408 H 1 noname 0.0642 291 H3 -7.5564 -13.8134 -50.5593 H 1 noname 0.0656 292 H4 -11.6990 -8.2943 -48.5729 H 1 noname 0.0656 293 H5 -13.5937 -14.8614 -47.0549 H 1 noname 0.0642 294 H6 -9.5963 -14.4081 -47.0572 H 1 noname 0.0338 295 H7 -8.0817 -15.2916 -47.5879 H 1 noname 0.0338 296 H8 -12.1196 -9.1369 -50.9882 H 1 noname 0.0338 297 H9 -11.3725 -8.2180 -52.2968 H 1 noname 0.0338 298 H10 -14.2272 -15.8310 -49.9186 H 1 noname 0.0656 299 H11 -8.5993 -12.3234 -47.2896 H 1 noname 0.0824 300 H12 -13.5149 -7.4198 -50.6187 H 1 noname 0.0824 301 H13 -10.2051 -3.0397 -46.0340 H 1 noname 0.0643 302 H14 -15.6972 -13.9544 -46.9939 H 1 noname 0.0338 303 H15 -15.8099 -13.7040 -48.7661 H 1 noname 0.0338 304 H16 -8.1877 -2.9629 -48.3531 H 1 noname 0.0656 305 H17 -16.6979 -15.7185 -49.1008 H 1 noname 0.0824 306 H18 -11.8057 -3.8927 -47.5396 H 1 noname 0.0338 307 H19 -10.5281 -4.2662 -48.8082 H 1 noname 0.0338 308 H20 -13.1102 -13.2114 -43.5709 H 1 noname 0.0642 309 H21 -11.1332 -2.2303 -49.6110 H 1 noname 0.0824 310 H22 -10.3400 -12.5023 -44.7008 H 1 noname 0.0656 311 H23 -12.1954 -13.5450 -41.5452 H 1 noname 0.0338 312 H24 -10.6534 -14.2024 -42.1795 H 1 noname 0.0338 313 H25 -9.6702 -12.1860 -42.2975 H 1 noname 0.0824 314 H26 -9.5914 -11.6927 -49.7933 H 1 noname 0.0604 315 H27 -9.3668 -12.4010 -51.3473 H 1 noname 0.0604 316 H28 -9.4108 -7.7375 -47.7563 H 1 noname 0.0604 317 H29 -9.5508 -6.1479 -48.4230 H 1 noname 0.0604 318 H30 1.9653 0.0011 -47.5924 H 1 noname 0.0642 319 H31 -4.2179 -0.2819 -43.8128 H 1 noname 0.0642 320 H32 -12.3974 -16.9773 -47.7811 H 1 noname 0.0604 321 H33 -12.7654 -17.7384 -49.3485 H 1 noname 0.0604 322 H34 1.5058 -2.1362 -45.4016 H 1 noname 0.0656 323 H35 -4.4262 1.7711 -46.1066 H 1 noname 0.0656 324 H36 0.1415 -2.4314 -47.6459 H 1 noname 0.0338 325 H37 0.7621 -1.5450 -49.0375 H 1 noname 0.0338 326 H38 -6.1147 0.8954 -42.9090 H 1 noname 0.0335 327 H39 -6.3034 1.8744 -44.4566 H 1 noname 0.0335 328 H40 1.9369 -3.7755 -47.7120 H 1 noname 0.0824 329 H41 -8.6069 -1.0812 -45.9918 H 1 noname 0.0604 330 H42 -7.3400 -0.9543 -47.2026 H 1 noname 0.0604 331 H43 -4.9610 3.3292 -43.3362 H 1 noname 0.0788 332 H44 -13.1043 -11.3987 -45.3093 H 1 noname 0.0604 333 H45 -11.5813 -10.8171 -46.0115 H 1 noname 0.0604 334 H46 -16.1974 -14.4239 -41.3008 H 1 noname 0.0642 335 H47 -16.7054 -15.6882 -44.0526 H 1 noname 0.0656 336 H48 -18.4703 -13.8703 -41.2518 H 1 noname 0.0338 337 H49 -18.6518 -14.0905 -43.0645 H 1 noname 0.0338 338 H50 -19.3198 -16.1587 -42.5999 H 1 noname 0.0824 339 H51 3.9536 1.7516 -40.8604 H 1 noname 0.0642 340 H52 3.7890 2.1201 -29.9235 H 1 noname 0.0642 341 H53 5.7112 -0.2904 -30.1903 H 1 noname 0.0656 342 H54 3.1556 -2.2724 -24.2929 H 1 noname 0.0642 343 H55 5.9450 -0.6057 -41.0580 H 1 noname 0.0656 344 H56 1.1743 0.0564 -24.7740 H 1 noname 0.0656 345 H57 5.2488 3.0642 -31.6242 H 1 noname 0.0335 346 H58 6.1177 1.4526 -31.8263 H 1 noname 0.0335 347 H59 3.2145 -2.5625 -35.2191 H 1 noname 0.0642 348 H60 5.4103 2.7292 -42.5378 H 1 noname 0.0335 349 H61 6.3279 1.1432 -42.7170 H 1 noname 0.0335 350 H62 0.9434 -1.9308 -26.3677 H 1 noname 0.0338 351 H63 1.7104 -3.4528 -25.9048 H 1 noname 0.0338 352 H64 -2.0786 0.1015 -45.1301 H 1 noname 0.0604 353 H65 -2.9460 -0.1514 -46.6484 H 1 noname 0.0604 354 H66 7.4681 2.2967 -30.2077 H 1 noname 0.0788 355 H67 1.2879 -0.2056 -35.7315 H 1 noname 0.0656 356 H68 3.5574 -1.1783 -44.4302 H 1 noname 0.0604 357 H69 3.5677 0.1139 -45.6247 H 1 noname 0.0604 358 H70 -0.5641 -2.2324 -24.7363 H 1 noname 0.0824 359 H71 7.6391 2.0440 -41.0971 H 1 noname 0.0788 360 H72 0.9321 -2.0309 -37.2164 H 1 noname 0.0335 361 H73 1.7501 -3.5981 -37.0467 H 1 noname 0.0335 362 H74 -14.6213 -16.2725 -41.9423 H 1 noname 0.0604 363 H75 -14.9416 -17.3189 -43.3541 H 1 noname 0.0604 364 H76 -0.4340 -2.8267 -35.6056 H 1 noname 0.0788 365 H77 -7.5840 -11.8965 -44.9998 H 1 noname 0.1016 366 H78 3.8113 0.4811 -27.9578 H 1 noname 0.0604 367 H79 3.5979 -0.9040 -29.0644 H 1 noname 0.0604 368 H80 -11.7524 -6.6502 -53.5750 H 1 noname 0.1016 369 H81 3.9970 0.1618 -38.8635 H 1 noname 0.0604 370 H82 3.8309 -1.2444 -39.9343 H 1 noname 0.0604 371 H83 -18.0333 -14.1219 -46.7177 H 1 noname 0.1016 372 H84 3.1339 -0.8029 -33.4059 H 1 noname 0.0604 373 H85 3.3508 0.5029 -34.5798 H 1 noname 0.0604 374 H86 3.1137 -0.5336 -22.5140 H 1 noname 0.0604 375 H87 3.2457 0.8122 -23.6555 H 1 noname 0.0604 376 H88 -11.8397 -1.7205 -45.8542 H 1 noname 0.1016 377 H89 3.7277 2.3913 -19.0400 H 1 noname 0.0642 378 H90 -10.4799 -13.0652 -39.5324 H 1 noname 0.1016 379 H91 4.5060 0.7379 -17.8136 H 1 noname 0.0338 380 H92 5.5341 -0.0039 -19.1094 H 1 noname 0.0338 381 H93 5.0767 3.3924 -20.9079 H 1 noname 0.0656 382 H94 7.1990 1.4709 -18.6614 H 1 noname 0.0824 383 H95 1.7492 -2.3589 -50.7289 H 1 noname 0.1016 384 H96 -8.9449 -10.4339 -53.2523 H 1 noname 0.2259 385 H97 -8.9353 -17.6819 -48.1324 H 1 noname 0.2259 386 H98 -16.5864 -11.6662 -38.4080 H 1 noname 0.0656 387 H99 -2.5664 3.6395 -42.2218 H 1 noname 0.0759 388 H100 -13.5359 -11.3497 -38.7543 H 1 noname 0.0630 389 H101 -11.5671 -4.3648 -44.9754 H 1 noname 0.1179 390 H102 -18.0010 -14.9150 -39.2888 H 1 noname 0.1016 391 H103 -14.7775 -11.3990 -48.4082 H 1 noname 0.2259 392 H104 -15.0416 -12.5132 -36.4037 H 1 noname 0.0335 393 H105 -13.3916 -11.8863 -36.4049 H 1 noname 0.0335 394 H106 -15.8091 -10.5122 -35.8660 H 1 noname 0.0788 395 H107 7.5586 3.2793 -27.7419 H 1 noname 0.0762 396 H108 -16.8070 -10.2850 -40.3574 H 1 noname 0.0604 397 H109 -15.0445 -10.0376 -40.4974 H 1 noname 0.0604 398 H110 0.8270 -5.2211 -25.2415 H 1 noname 0.1016 399 H111 6.8571 0.9582 -21.0477 H 1 noname 0.0591 400 H112 5.7245 1.4839 -22.3161 H 1 noname 0.0591 401 H113 -8.0474 -1.8504 -43.3949 H 1 noname 0.2259 402 H114 7.6854 3.0409 -38.6341 H 1 noname 0.0759 403 H115 -11.1394 -16.6722 -42.6875 H 1 noname 0.2259 404 H116 -0.6321 -3.6231 -33.0907 H 1 noname 0.0759 405 H117 -1.8818 0.7198 -49.1470 H 1 noname 0.2259 406 H118 -2.9411 -16.2122 -45.6563 H 1 noname 0.1400 407 H119 -14.9908 -1.5121 -51.7011 H 1 noname 0.1400 408 H120 -1.4735 3.4819 -40.0267 H 1 noname 0.0666 409 H121 2.9717 2.6836 -44.7786 H 1 noname 0.2259 410 H122 -15.2985 1.9701 -49.7057 H 1 noname 0.1400 411 H123 -17.2777 -20.5091 -46.5421 H 1 noname 0.1062 412 H124 4.8774 6.7114 -29.5737 H 1 noname 0.1418 413 H125 4.0923 -3.5014 -28.2176 H 1 noname 0.2259 414 H126 2.8289 3.1652 -33.8195 H 1 noname 0.2259 415 H127 4.3810 -3.8295 -38.9943 H 1 noname 0.2259 416 H128 -11.7556 -7.0345 -41.3884 H 1 noname 0.1062 417 H129 7.5428 5.2075 -37.4811 H 1 noname 0.0666 418 H130 5.7778 0.5245 -15.9486 H 1 noname 0.1016 419 H131 -18.0194 -11.3317 -43.4172 H 1 noname 0.2259 420 H132 7.8279 -4.1050 -50.0695 H 1 noname 0.1400 421 H133 -0.4911 -5.6555 -31.7152 H 1 noname 0.0666 422 H134 -13.5523 -13.6401 -38.5169 H 1 noname 0.2105 423 H135 -20.4217 -18.9044 -43.9127 H 1 noname 0.1258 424 H136 -19.8774 -17.4759 -43.4977 H 1 noname 0.1258 425 H137 7.3741 4.8017 -25.4298 H 1 noname 0.0282 426 H138 7.5142 6.5256 -25.8504 H 1 noname 0.0282 427 H139 8.7628 5.3749 -26.3845 H 1 noname 0.0282 428 H140 2.6670 3.3097 -23.0021 H 1 noname 0.2259 429 H141 -4.4679 -16.7193 -48.7247 H 1 noname 0.1268 430 H142 -3.9255 -17.6178 -47.5383 H 1 noname 0.1268 431 H143 -15.1055 -3.2342 -48.6979 H 1 noname 0.1268 432 H144 -16.1254 -2.4538 -49.6252 H 1 noname 0.1268 433 H145 7.8788 2.2942 -22.6550 H 1 noname 0.2101 434 H146 -11.3917 -7.6424 -37.0480 H 1 noname 0.1258 435 H147 -11.9206 -9.1189 -36.8255 H 1 noname 0.1258 436 H148 -21.0565 -20.2545 -41.1923 H 1 noname 0.1062 437 H149 -15.5918 -7.8570 -36.1927 H 1 noname 0.0762 438 H150 -13.2608 0.5732 -52.1341 H 1 noname 0.1268 439 H151 -14.8066 0.8615 -51.9428 H 1 noname 0.1268 440 H152 -1.5199 -3.0536 -19.6541 H 1 noname 0.1062 441 H153 -2.7214 1.0266 -37.7304 H 1 noname 0.1257 442 H154 -2.3378 2.5633 -37.7064 H 1 noname 0.1257 443 H155 6.9928 -4.1162 -46.7072 H 1 noname 0.1268 444 H156 8.1720 -3.5573 -47.6050 H 1 noname 0.1268 445 H157 -20.8027 -19.6880 -36.8347 H 1 noname 0.1258 446 H158 -20.8163 -18.1144 -36.6541 H 1 noname 0.1258 447 H159 -11.1633 -8.6589 -34.7649 H 1 noname 0.1418 448 H160 -1.8737 -7.3941 -20.2965 H 1 noname 0.1258 449 H161 -2.0015 -7.5413 -21.8684 H 1 noname 0.1258 450 H162 5.4510 7.7262 -38.9431 H 1 noname 0.1257 451 H163 5.6926 7.0906 -37.5125 H 1 noname 0.1257 452 H164 9.1905 5.7350 -14.5954 H 1 noname 0.1400 453 H165 1.7188 -8.2531 -32.8226 H 1 noname 0.1257 454 H166 1.4116 -7.4741 -31.4780 H 1 noname 0.1257 455 H167 -15.3549 -5.5875 -34.6207 H 1 noname 0.0282 456 H168 -14.7619 -5.2098 -36.2559 H 1 noname 0.0282 457 H169 -13.7340 -4.8852 -34.8395 H 1 noname 0.0282 458 H170 8.8353 6.2761 -18.0049 H 1 noname 0.1268 459 H171 8.6924 7.1119 -16.6670 H 1 noname 0.1268 @BOND 1 1 16 1 2 1 389 1 3 2 14 2 4 3 15 2 5 4 17 2 6 5 18 2 7 6 19 2 8 7 20 2 9 8 21 2 10 9 22 2 11 10 23 2 12 11 24 2 13 12 25 2 14 13 26 2 15 14 33 1 16 14 38 1 17 14 60 1 18 15 32 1 19 15 40 1 20 15 62 1 21 16 35 1 22 16 41 1 23 16 67 2 24 17 34 1 25 17 44 1 26 17 64 1 27 18 43 1 28 18 46 1 29 18 69 1 30 19 39 1 31 19 54 1 32 19 70 1 33 20 45 1 34 20 52 1 35 20 73 1 36 21 51 1 37 21 57 1 38 21 74 1 39 22 56 1 40 22 59 1 41 22 75 1 42 23 55 1 43 23 63 1 44 23 76 1 45 24 58 1 46 24 61 1 47 24 77 1 48 25 53 1 49 25 72 1 50 25 78 1 51 26 66 1 52 26 68 1 53 26 80 1 54 27 154 1 55 27 160 1 56 28 155 1 57 28 161 1 58 29 159 1 59 29 165 1 60 30 164 1 61 30 168 1 62 31 169 1 63 31 171 1 64 32 152 1 65 33 153 1 66 34 156 1 67 35 162 1 68 36 177 1 69 36 181 1 70 37 178 1 71 37 183 1 72 38 172 1 73 39 167 1 74 40 176 1 75 41 173 1 76 42 186 1 77 42 188 1 78 43 175 1 79 44 184 1 80 45 174 1 81 46 182 1 82 47 191 1 83 47 200 1 84 48 193 1 85 48 204 1 86 49 194 1 87 49 203 1 88 50 201 1 89 50 207 1 90 51 189 1 91 52 199 1 92 53 185 1 93 54 206 1 94 55 190 1 95 56 192 1 96 57 202 1 97 58 196 1 98 59 212 1 99 60 384 1 100 61 215 1 101 62 385 1 102 63 217 1 103 64 391 1 104 65 227 1 105 65 230 1 106 66 218 1 107 68 223 1 108 69 401 1 109 70 403 1 110 71 234 1 111 71 242 1 112 72 246 1 113 73 405 1 114 74 409 1 115 75 413 1 116 76 414 1 117 77 415 1 118 78 419 1 119 79 236 1 120 79 422 1 121 80 428 1 122 81 238 2 123 82 250 1 124 82 433 1 125 83 243 2 126 84 244 2 127 85 248 2 128 86 252 2 129 87 255 2 130 88 260 2 131 89 264 2 132 90 269 2 133 91 282 2 134 92 285 2 135 93 287 2 136 94 160 1 137 94 208 1 138 94 211 1 139 95 161 1 140 95 209 1 141 95 213 1 142 96 165 1 143 96 210 1 144 96 216 1 145 97 168 1 146 97 214 1 147 97 220 1 148 98 171 1 149 98 219 1 150 98 224 1 151 99 181 1 152 99 228 1 153 99 231 1 154 100 183 1 155 100 235 1 156 100 238 1 157 101 188 1 158 101 233 1 159 101 237 1 160 102 203 1 161 102 240 1 162 102 247 1 163 103 200 1 164 103 245 1 165 103 248 1 166 104 204 1 167 104 253 1 168 104 255 1 169 105 207 1 170 105 257 1 171 105 260 1 172 106 211 2 173 106 221 1 174 107 213 2 175 107 222 1 176 108 216 2 177 108 225 1 178 109 220 2 179 109 229 1 180 110 208 1 181 110 254 2 182 111 209 1 183 111 256 2 184 112 224 2 185 112 232 1 186 113 210 2 187 113 265 1 188 114 214 1 189 114 261 2 190 115 230 1 191 115 266 1 192 115 273 1 193 116 231 2 194 116 239 1 195 117 219 2 196 117 268 1 197 118 243 1 198 118 254 1 199 118 406 1 200 119 244 1 201 119 256 1 202 119 407 1 203 120 228 1 204 120 271 2 205 121 237 2 206 121 251 1 207 122 252 1 208 122 261 1 209 122 410 1 210 123 242 1 211 123 281 1 212 123 282 1 213 124 247 2 214 124 259 1 215 125 248 1 216 125 269 1 217 125 412 1 218 126 238 1 219 126 267 2 220 127 233 2 221 127 280 1 222 128 249 1 223 128 265 2 224 129 240 2 225 129 283 1 226 130 264 1 227 130 271 1 228 130 420 1 229 131 258 1 230 131 268 2 231 132 255 1 232 132 277 2 233 133 249 1 234 133 423 1 235 133 424 1 236 134 260 1 237 134 279 2 238 135 254 1 239 135 429 1 240 135 430 1 241 136 256 1 242 136 431 1 243 136 432 1 244 137 258 1 245 137 434 1 246 137 435 1 247 138 261 1 248 138 438 1 249 138 439 1 250 139 273 2 251 139 276 1 252 140 272 1 253 140 280 2 254 141 266 1 255 141 286 2 256 142 275 1 257 142 283 2 258 143 267 1 259 143 441 1 260 143 442 1 261 144 271 1 262 144 443 1 263 144 444 1 264 145 272 1 265 145 445 1 266 145 446 1 267 146 282 1 268 146 287 1 269 146 447 1 270 147 275 1 271 147 448 1 272 147 449 1 273 148 277 1 274 148 450 1 275 148 451 1 276 149 285 1 277 149 286 1 278 149 452 1 279 150 279 1 280 150 453 1 281 150 454 1 282 151 286 1 283 151 458 1 284 151 459 1 285 152 154 1 286 152 157 1 287 152 289 1 288 153 155 1 289 153 158 1 290 153 290 1 291 154 172 1 292 154 291 1 293 155 173 1 294 155 292 1 295 156 159 1 296 156 163 1 297 156 293 1 298 157 160 1 299 157 294 1 300 157 295 1 301 158 161 1 302 158 296 1 303 158 297 1 304 159 176 1 305 159 298 1 306 160 299 1 307 161 300 1 308 162 164 1 309 162 166 1 310 162 301 1 311 163 165 1 312 163 302 1 313 163 303 1 314 164 182 1 315 164 304 1 316 165 305 1 317 166 168 1 318 166 306 1 319 166 307 1 320 167 169 1 321 167 170 1 322 167 308 1 323 168 309 1 324 169 184 1 325 169 310 1 326 170 171 1 327 170 311 1 328 170 312 1 329 171 313 1 330 172 314 1 331 172 315 1 332 173 316 1 333 173 317 1 334 174 177 1 335 174 179 1 336 174 318 1 337 175 178 1 338 175 180 1 339 175 319 1 340 176 320 1 341 176 321 1 342 177 202 1 343 177 322 1 344 178 199 1 345 178 323 1 346 179 181 1 347 179 324 1 348 179 325 1 349 180 183 1 350 180 326 1 351 180 327 1 352 181 328 1 353 182 329 1 354 182 330 1 355 183 331 1 356 184 332 1 357 184 333 1 358 185 186 1 359 185 187 1 360 185 334 1 361 186 206 1 362 186 335 1 363 187 188 1 364 187 336 1 365 187 337 1 366 188 338 1 367 189 193 1 368 189 197 1 369 189 339 1 370 190 191 1 371 190 195 1 372 190 340 1 373 191 212 1 374 191 341 1 375 192 194 1 376 192 198 1 377 192 342 1 378 193 215 1 379 193 343 1 380 194 218 1 381 194 344 1 382 195 200 1 383 195 345 1 384 195 346 1 385 196 201 1 386 196 205 1 387 196 347 1 388 197 204 1 389 197 348 1 390 197 349 1 391 198 203 1 392 198 350 1 393 198 351 1 394 199 352 1 395 199 353 1 396 200 354 1 397 201 217 1 398 201 355 1 399 202 356 1 400 202 357 1 401 203 358 1 402 204 359 1 403 205 207 1 404 205 360 1 405 205 361 1 406 206 362 1 407 206 363 1 408 207 364 1 409 208 221 2 410 209 222 2 411 210 225 1 412 211 365 1 413 212 366 1 414 212 367 1 415 213 368 1 416 214 229 2 417 215 369 1 418 215 370 1 419 216 371 1 420 217 372 1 421 217 373 1 422 218 374 1 423 218 375 1 424 219 232 1 425 220 376 1 426 221 243 1 427 222 244 1 428 223 226 1 429 223 227 1 430 223 377 1 431 224 378 1 432 225 249 2 433 226 230 1 434 226 379 1 435 226 380 1 436 227 250 1 437 227 381 1 438 228 239 2 439 229 252 1 440 230 382 1 441 231 383 1 442 232 258 2 443 233 251 1 444 234 236 1 445 234 246 1 446 234 386 1 447 235 262 2 448 235 387 1 449 236 241 1 450 236 388 1 451 237 390 1 452 239 264 1 453 240 259 1 454 241 242 1 455 241 392 1 456 241 393 1 457 242 394 1 458 245 263 2 459 245 395 1 460 246 396 1 461 246 397 1 462 247 398 1 463 250 399 1 464 250 400 1 465 251 272 2 466 253 270 2 467 253 402 1 468 257 274 2 469 257 404 1 470 259 275 2 471 262 267 1 472 262 408 1 473 263 269 1 474 263 278 1 475 265 411 1 476 266 276 2 477 268 416 1 478 270 277 1 479 270 417 1 480 273 418 1 481 274 279 1 482 274 421 1 483 276 285 1 484 278 425 1 485 278 426 1 486 278 427 1 487 280 436 1 488 281 284 2 489 281 437 1 490 283 440 1 491 284 287 1 492 284 288 1 493 288 455 1 494 288 456 1 495 288 457 1 @SUBSTRUCTURE 1 noname 1