@MOLECULE 121225689 194 203 1 SMALL USER_CHARGES @ATOM 1 S1 -17.8002 3.6905 2.5037 S.3 1 noname -0.1468 2 S2 -13.1502 2.4012 -1.2683 S.3 1 noname -0.1658 3 S3 -15.0582 -3.8508 3.5311 S.3 1 noname -0.1458 4 S4 -17.4721 1.9116 -5.7723 S.3 1 noname -0.1477 5 S5 -15.4678 6.4292 -2.2578 S.3 1 noname -0.0758 6 O1 -14.5369 2.4073 4.7448 O.2 1 noname -0.2899 7 O2 -10.6208 -0.6318 -4.0247 O.3 1 noname -0.1959 8 O3 -14.7205 6.8653 3.7417 O.2 1 noname -0.2835 9 O4 -9.0381 -4.6665 -0.9964 O.3 1 noname -0.3847 10 O5 -19.5717 0.6558 -1.6948 O.3 1 noname -0.3853 11 O6 -20.8521 -1.3567 -3.2395 O.3 1 noname -0.3902 12 O7 -13.3695 1.0518 8.6368 O.2 1 noname -0.2906 13 O8 -15.2752 -1.2876 -3.1936 O.2 1 noname -0.2836 14 O9 -11.1860 6.9938 1.9265 O.3 1 noname -0.3911 15 O10 -10.8875 -1.4273 -6.0421 O.2 1 noname -0.2468 16 O11 -16.7530 -5.6085 -0.5150 O.2 1 noname -0.2800 17 O12 -14.8168 -4.8451 -5.3328 O.3 1 noname -0.3885 18 O13 -10.3053 -3.6265 2.8590 O.2 1 noname -0.2861 19 O14 -14.5612 9.6139 1.7430 O.2 1 noname -0.2854 20 O15 -17.6694 2.9896 -1.1096 O.2 1 noname -0.2872 21 O16 -11.0464 0.7327 4.1565 O.2 1 noname -0.2870 22 O17 -13.3145 -9.0839 -0.3223 O.2 1 noname -0.2870 23 O18 -15.8978 -12.8315 -1.8081 O.2 1 noname -0.2927 24 N1 -16.2709 1.1082 4.0782 N.3 1 noname -0.0641 25 N2 -14.7293 -0.6580 2.2716 N.2 1 noname -0.2417 26 N3 -15.3174 3.7063 2.5633 N.2 1 noname -0.1797 27 N4 -13.9062 0.2705 -0.2827 N.2 1 noname -0.1983 28 N5 -14.7217 2.2096 7.3155 N.3 1 noname -0.0654 29 N6 -15.8549 -3.6509 1.1953 N.2 1 noname -0.1790 30 N7 -13.5749 0.1708 -3.6790 N.3 1 noname -0.0590 31 N8 -14.0090 6.3107 1.6558 N.3 1 noname -0.0577 32 N9 -11.3807 -3.7283 -0.0796 N.3 1 noname -0.2970 33 N10 -19.2465 3.3427 -2.6739 N.3 1 noname -0.0631 34 N11 -10.4648 -3.5359 -3.2774 N.2 1 noname -0.1883 35 N12 -16.9704 1.0067 -3.5123 N.2 1 noname -0.1805 36 N13 -15.1188 -7.0550 0.2055 N.3 1 noname 0.0412 37 N14 -11.3212 -1.5754 2.9911 N.3 1 noname 0.0368 38 N15 -12.5721 0.3402 5.8523 N.3 1 noname 0.0359 39 N16 -15.4111 8.4714 0.0397 N.3 1 noname 0.0282 40 N17 -17.5916 5.9738 -1.1063 N.2 1 noname -0.2350 41 N18 -14.9924 -10.4963 -0.7939 N.3 1 noname 0.0357 42 N19 -13.8492 -13.7022 -1.5282 N.3 1 noname -0.0837 43 C1 -16.0978 1.3241 2.6305 C.3 1 noname 0.1056 44 C2 -14.7060 0.7545 2.1035 C.3 1 noname 0.1183 45 C3 -17.2277 0.5784 1.8445 C.3 1 noname -0.0197 46 C4 -17.1129 -0.9629 1.9355 C.3 1 noname -0.0055 47 C5 -16.2991 2.7800 2.4558 C.2 1 noname 0.0949 48 C6 -15.7588 -1.4427 2.1811 C.2 1 noname 0.0673 49 C7 -14.1945 1.1572 0.7228 C.2 1 noname 0.0528 50 C8 -15.5264 1.7162 5.0725 C.2 1 noname 0.0501 51 C9 -13.7877 2.4552 0.3549 C.2 1 noname 0.0662 52 C10 -15.6124 -2.8125 2.2344 C.2 1 noname 0.1023 53 C11 -15.8210 1.6746 6.5330 C.3 1 noname 0.0853 54 C12 -13.2477 0.6581 -1.4127 C.2 1 noname 0.0861 55 C13 -12.7294 -0.1761 -2.5552 C.3 1 noname 0.0929 56 C14 -15.6591 5.0011 2.7706 C.2 1 noname 0.0812 57 C15 -17.0350 5.2027 2.9356 C.2 1 noname 0.0947 58 C16 -11.1559 -0.1651 -2.7712 C.3 1 noname 0.0871 59 C17 -17.0759 2.5307 6.8307 C.3 1 noname -0.0408 60 C18 -14.7504 6.0710 2.7767 C.2 1 noname 0.0498 61 C19 -15.5735 -4.9738 1.3227 C.2 1 noname 0.0814 62 C20 -10.4725 1.2127 -2.7663 C.3 1 noname -0.0360 63 C21 -14.9726 -5.2976 2.5446 C.2 1 noname 0.0914 64 C22 -11.3214 -5.1578 -0.2931 C.3 1 noname 0.0582 65 C23 -10.2798 -5.2609 -1.4249 C.3 1 noname 0.1155 66 C24 -20.1674 1.0120 -2.9352 C.3 1 noname 0.1097 67 C25 -19.2836 2.1761 -3.5169 C.3 1 noname 0.0971 68 C26 -11.9594 -3.2672 1.1976 C.3 1 noname 0.0846 69 C27 -13.5534 1.5719 7.5169 C.2 1 noname 0.0216 70 C28 -10.9029 -4.6583 -2.6513 C.2 1 noname 0.0406 71 C29 -14.8972 -0.2282 -3.7486 C.2 1 noname 0.0494 72 C30 -13.4330 7.5582 1.1939 C.3 1 noname 0.1141 73 C31 -12.8173 -2.2167 0.5499 C.3 1 noname -0.0231 74 C32 -12.1612 -5.1705 -3.0456 C.2 1 noname 0.0351 75 C33 -20.1853 -0.2675 -3.8503 C.3 1 noname 0.0817 76 C34 -12.6455 -5.5392 -0.7142 C.2 1 noname -0.0562 77 C35 -12.6433 -4.9630 -4.3716 C.2 1 noname 0.0041 78 C36 -17.9679 1.7235 -4.0989 C.2 1 noname 0.0938 79 C37 -10.8524 -1.7079 -4.8201 C.2 1 noname 0.1165 80 C38 -12.9939 -5.6238 -2.0170 C.2 1 noname -0.0290 81 C39 -15.8497 -5.9039 0.3027 C.2 1 noname 0.0712 82 C40 -15.9151 0.5932 -4.2805 C.2 1 noname 0.0810 83 C41 -11.0910 -3.0330 -4.3764 C.2 1 noname 0.0526 84 C42 -21.5858 1.4700 -2.4933 C.3 1 noname -0.0315 85 C43 -12.1674 8.0197 1.9874 C.3 1 noname 0.0755 86 C44 -12.0579 -3.8441 -5.0165 C.2 1 noname 0.0402 87 C45 -11.0746 -2.8002 2.3186 C.2 1 noname 0.0744 88 C46 -12.5801 1.4710 6.5414 C.2 1 noname -0.0152 89 C47 -13.7122 -5.7152 -5.1067 C.3 1 noname 0.0770 90 C48 -13.7795 -2.8812 -0.4369 C.3 1 noname -0.0608 91 C49 -11.9276 -1.2211 -0.1973 C.3 1 noname -0.0608 92 C50 -14.5003 8.5832 1.0358 C.2 1 noname 0.0738 93 C51 -20.7341 -0.1385 -5.2818 C.3 1 noname -0.0361 94 C52 -15.9797 0.9996 -5.6147 C.2 1 noname 0.0944 95 C53 -18.2024 3.7720 -1.9258 C.2 1 noname 0.0536 96 C54 -17.6808 5.1240 -2.2149 C.3 1 noname 0.1339 97 C55 -11.4459 9.2888 1.4829 C.3 1 noname -0.0369 98 C56 -14.2919 -7.0584 -4.6346 C.3 1 noname -0.0347 99 C57 -16.3435 4.9951 -3.0001 C.3 1 noname 0.0306 100 C58 -11.9290 -1.3084 4.2342 C.2 1 noname -0.0132 101 C59 -16.4823 7.6691 0.0490 C.2 1 noname -0.0395 102 C60 -16.5969 6.7819 -0.9742 C.2 1 noname 0.0192 103 C61 -11.7393 2.5082 6.3440 C.2 1 noname -0.0302 104 C62 -11.8388 -0.0472 4.7407 C.2 1 noname 0.0435 105 C63 -15.3755 -8.1976 -0.6028 C.2 1 noname -0.0113 106 C64 -17.3747 7.8744 1.0596 C.2 1 noname -0.0384 107 C65 -12.5635 -2.3212 4.8252 C.2 1 noname -0.0301 108 C66 -14.5275 -9.2602 -0.5669 C.2 1 noname 0.0438 109 C67 -16.4447 -8.2263 -1.3933 C.2 1 noname -0.0297 110 C68 -18.7574 7.4473 1.1652 C.3 1 noname -0.0450 111 C69 -14.2129 -11.4006 -1.3331 C.2 1 noname -0.0170 112 C70 -14.6847 -12.6551 -1.5635 C.2 1 noname 0.0153 113 C71 -12.9600 -11.0917 -1.6554 C.2 1 noname -0.0306 114 H1 -13.9215 1.1011 2.7759 H 1 noname 0.0643 115 H2 -18.2009 0.8931 2.2213 H 1 noname 0.0295 116 H3 -17.0978 0.8377 0.7938 H 1 noname 0.0295 117 H4 -17.7763 -1.3311 2.7181 H 1 noname 0.0333 118 H5 -17.5186 -1.4425 1.0448 H 1 noname 0.0333 119 H6 -16.9896 0.5140 4.3592 H 1 noname 0.1321 120 H7 -13.7563 3.2988 0.9007 H 1 noname 0.0760 121 H8 -16.0255 0.6534 6.8782 H 1 noname 0.0563 122 H9 -12.9266 -1.2182 -2.3115 H 1 noname 0.0573 123 H10 -17.5280 6.0474 3.2648 H 1 noname 0.0764 124 H11 -10.6979 -0.7385 -1.9598 H 1 noname 0.0628 125 H12 -17.9199 2.1508 6.2550 H 1 noname 0.0251 126 H13 -17.3082 2.4774 7.8943 H 1 noname 0.0251 127 H14 -16.8832 3.5668 6.5523 H 1 noname 0.0251 128 H15 -14.8103 3.1108 7.6916 H 1 noname 0.1322 129 H16 -13.2329 0.8140 -4.3200 H 1 noname 0.1322 130 H17 -10.7548 1.7551 -1.8640 H 1 noname 0.0257 131 H18 -10.7877 1.7778 -3.6435 H 1 noname 0.0257 132 H19 -9.3906 1.0817 -2.7879 H 1 noname 0.0257 133 H20 -14.5688 -6.1970 2.8121 H 1 noname 0.0764 134 H21 -11.0214 -5.7208 0.5749 H 1 noname 0.0541 135 H22 -10.0913 -6.3327 -1.6093 H 1 noname 0.0688 136 H23 -19.8186 2.5814 -4.3834 H 1 noname 0.0577 137 H24 -12.6676 -3.9624 1.6565 H 1 noname 0.0565 138 H25 -13.9098 5.5763 1.0277 H 1 noname 0.1323 139 H26 -10.4477 -3.3276 -0.1953 H 1 noname 0.1236 140 H27 -13.1005 7.3344 0.1621 H 1 noname 0.0594 141 H28 -13.3878 -1.6908 1.3154 H 1 noname 0.0318 142 H29 -19.1675 -0.6126 -3.9739 H 1 noname 0.0628 143 H30 -13.2951 -5.6607 -0.0059 H 1 noname 0.0593 144 H31 -13.9126 -5.9010 -2.1969 H 1 noname 0.0626 145 H32 -22.1581 1.7760 -3.3691 H 1 noname 0.0261 146 H33 -22.0956 0.6447 -1.9962 H 1 noname 0.0261 147 H34 -21.4981 2.3104 -1.8048 H 1 noname 0.0261 148 H35 -12.4499 8.1746 3.0237 H 1 noname 0.0619 149 H36 -20.0192 3.9315 -2.7448 H 1 noname 0.1319 150 H37 -12.3941 -3.5662 -5.9619 H 1 noname 0.0651 151 H38 -13.2830 -5.9697 -6.0753 H 1 noname 0.0649 152 H39 -14.4016 -2.1193 -0.9066 H 1 noname 0.0234 153 H40 -14.4133 -3.5904 0.0954 H 1 noname 0.0234 154 H41 -13.2089 -3.4071 -1.2024 H 1 noname 0.0234 155 H42 -12.5498 -0.4593 -0.6670 H 1 noname 0.0234 156 H43 -11.2422 -0.7477 0.5057 H 1 noname 0.0234 157 H44 -11.3571 -1.7470 -0.9628 H 1 noname 0.0234 158 H45 -20.2422 0.6934 -5.7859 H 1 noname 0.0258 159 H46 -21.8081 0.0433 -5.2442 H 1 noname 0.0258 160 H47 -20.5406 -1.0608 -5.8295 H 1 noname 0.0258 161 H48 -15.2996 0.7857 -6.3557 H 1 noname 0.0764 162 H49 -8.3779 -4.7334 -1.7176 H 1 noname 0.2110 163 H50 -18.6501 0.3598 -1.8480 H 1 noname 0.2110 164 H51 -18.3961 5.6152 -2.8825 H 1 noname 0.0658 165 H52 -12.1380 10.1308 1.4990 H 1 noname 0.0257 166 H53 -11.0949 9.1263 0.4638 H 1 noname 0.0257 167 H54 -10.5958 9.5048 2.1299 H 1 noname 0.0257 168 H55 -14.3237 -7.0925 0.7586 H 1 noname 0.1376 169 H56 -11.0747 -0.7935 2.4858 H 1 noname 0.1373 170 H57 -20.3989 -1.5892 -2.4023 H 1 noname 0.2105 171 H58 -13.1966 -0.3198 6.1880 H 1 noname 0.1376 172 H59 -13.4786 -7.7597 -4.4482 H 1 noname 0.0260 173 H60 -14.8586 -6.9067 -3.7159 H 1 noname 0.0260 174 H61 -14.9496 -7.4611 -5.4049 H 1 noname 0.0260 175 H62 -16.5233 5.1871 -4.0579 H 1 noname 0.0411 176 H63 -15.8371 4.0605 -2.7590 H 1 noname 0.0411 177 H64 -15.3055 9.0718 -0.7062 H 1 noname 0.1372 178 H65 -11.0406 2.4525 5.6437 H 1 noname 0.0556 179 H66 -11.7963 3.3334 6.8931 H 1 noname 0.0556 180 H67 -11.5456 6.1737 2.3245 H 1 noname 0.2105 181 H68 -15.1656 -4.5297 -4.4730 H 1 noname 0.2108 182 H69 -17.0767 8.4108 1.8431 H 1 noname 0.0590 183 H70 -12.5517 -3.2152 4.3889 H 1 noname 0.0556 184 H71 -13.0591 -2.2203 5.6919 H 1 noname 0.0556 185 H72 -16.6233 -9.0213 -1.9556 H 1 noname 0.0556 186 H73 -17.0620 -7.4528 -1.4194 H 1 noname 0.0556 187 H74 -19.4009 8.3212 1.2665 H 1 noname 0.0274 188 H75 -19.0359 6.8930 0.2689 H 1 noname 0.0274 189 H76 -18.8741 6.8068 2.0394 H 1 noname 0.0274 190 H77 -15.9062 -10.7216 -0.5588 H 1 noname 0.1376 191 H78 -12.3709 -11.7751 -2.0629 H 1 noname 0.0556 192 H79 -12.6166 -10.1785 -1.4877 H 1 noname 0.0556 193 H80 -12.9079 -13.5653 -1.3383 H 1 noname 0.1275 194 H81 -14.1858 -14.5970 -1.6925 H 1 noname 0.1275 @BOND 1 1 47 1 2 1 57 1 3 2 51 1 4 2 54 1 5 3 52 1 6 3 63 1 7 4 78 1 8 4 94 1 9 5 99 1 10 5 102 1 11 6 50 2 12 7 58 1 13 7 79 1 14 8 60 2 15 65 9 1 16 9 162 1 17 66 10 1 18 10 163 1 19 75 11 1 20 11 170 1 21 12 69 2 22 13 71 2 23 85 14 1 24 14 180 1 25 15 79 2 26 16 81 2 27 89 17 1 28 17 181 1 29 18 87 2 30 19 92 2 31 20 95 2 32 21 104 2 33 22 108 2 34 23 112 2 35 24 43 1 36 24 50 1 37 24 119 1 38 25 44 1 39 25 48 2 40 26 47 2 41 26 56 1 42 27 49 1 43 27 54 2 44 28 53 1 45 28 69 1 46 28 128 1 47 29 52 2 48 29 61 1 49 30 55 1 50 30 71 1 51 30 129 1 52 31 60 1 53 31 72 1 54 31 138 1 55 32 64 1 56 32 68 1 57 32 139 1 58 33 67 1 59 33 95 1 60 33 149 1 61 34 70 1 62 34 83 2 63 35 78 2 64 35 82 1 65 36 81 1 66 36 105 1 67 36 168 1 68 37 87 1 69 37 100 1 70 37 169 1 71 38 88 1 72 38 104 1 73 38 171 1 74 39 92 1 75 39 101 1 76 39 177 1 77 40 96 1 78 40 102 2 79 41 108 1 80 41 111 1 81 41 190 1 82 42 112 1 83 42 193 1 84 42 194 1 85 43 44 1 86 43 45 1 87 43 47 1 88 44 49 1 89 44 114 1 90 45 46 1 91 45 115 1 92 45 116 1 93 46 48 1 94 46 117 1 95 46 118 1 96 48 52 1 97 49 51 2 98 50 53 1 99 51 120 1 100 53 59 1 101 53 121 1 102 54 55 1 103 55 58 1 104 55 122 1 105 56 57 2 106 56 60 1 107 57 123 1 108 58 62 1 109 58 124 1 110 59 125 1 111 59 126 1 112 59 127 1 113 61 63 2 114 61 81 1 115 62 130 1 116 62 131 1 117 62 132 1 118 63 133 1 119 64 65 1 120 64 76 1 121 64 134 1 122 65 70 1 123 65 135 1 124 66 67 1 125 66 75 1 126 66 84 1 127 67 78 1 128 67 136 1 129 68 73 1 130 68 87 1 131 68 137 1 132 69 88 1 133 70 74 2 134 71 82 1 135 72 85 1 136 72 92 1 137 72 140 1 138 73 90 1 139 73 91 1 140 73 141 1 141 74 77 1 142 74 80 1 143 75 93 1 144 75 142 1 145 76 80 2 146 76 143 1 147 77 86 2 148 77 89 1 149 79 83 1 150 80 144 1 151 82 94 2 152 83 86 1 153 84 145 1 154 84 146 1 155 84 147 1 156 85 97 1 157 85 148 1 158 86 150 1 159 88 103 2 160 89 98 1 161 89 151 1 162 90 152 1 163 90 153 1 164 90 154 1 165 91 155 1 166 91 156 1 167 91 157 1 168 93 158 1 169 93 159 1 170 93 160 1 171 94 161 1 172 95 96 1 173 96 99 1 174 96 164 1 175 97 165 1 176 97 166 1 177 97 167 1 178 98 172 1 179 98 173 1 180 98 174 1 181 99 175 1 182 99 176 1 183 100 104 1 184 100 107 2 185 101 102 1 186 101 106 2 187 103 178 1 188 103 179 1 189 105 108 1 190 105 109 2 191 106 110 1 192 106 182 1 193 107 183 1 194 107 184 1 195 109 185 1 196 109 186 1 197 110 187 1 198 110 188 1 199 110 189 1 200 111 112 1 201 111 113 2 202 113 191 1 203 113 192 1 @SUBSTRUCTURE 1 noname 1