@MOLECULE 119026111 223 229 1 SMALL USER_CHARGES @ATOM 1 O1 -7.6915 -0.2156 -6.2963 O.2 1 noname -0.2883 2 O2 -3.7444 0.8078 -8.0058 O.2 1 noname -0.2898 3 O3 -6.1724 2.0326 -5.7261 O.2 1 noname -0.2877 4 O4 -4.0019 5.7893 -7.3937 O.3 1 noname -0.3941 5 O5 -2.7914 0.4013 -3.2398 O.3 1 noname -0.3911 6 O6 -0.8218 0.9728 -7.3794 O.2 1 noname -0.2892 7 O7 -6.9342 4.5240 -3.9094 O.2 1 noname -0.2900 8 O8 1.0328 5.8379 -6.7162 O.2 1 noname -0.2899 9 O9 -5.4782 7.4494 -2.5723 O.2 1 noname -0.2900 10 O10 5.7494 4.5697 -5.8330 O.2 1 noname -0.2899 11 O11 -5.0139 8.8022 1.7790 O.2 1 noname -0.2900 12 O12 5.1799 8.2856 -9.4921 O.2 1 noname -0.2900 13 O13 2.5082 11.6438 -6.7837 O.2 1 noname -0.2900 14 O14 -2.3500 8.3766 -0.0615 O.2 1 noname -0.2899 15 O15 2.7680 10.4170 -3.3484 O.2 1 noname -0.2900 16 O16 -1.0426 11.9576 -2.8989 O.2 1 noname -0.2900 17 N1 -6.0570 -0.7407 -8.0103 N.3 1 noname -0.0560 18 N2 -7.1817 2.7015 -7.7824 N.3 1 noname -0.0553 19 N3 -2.9376 -0.1616 -5.9627 N.3 1 noname -0.0646 20 N4 -4.8759 4.4027 -5.1496 N.3 1 noname -0.0649 21 N5 -0.7604 3.0704 -6.2403 N.3 1 noname -0.0654 22 N6 -5.6370 5.2950 -1.5220 N.3 1 noname -0.0666 23 N7 2.3137 3.8633 -6.1422 N.3 1 noname -0.0661 24 N8 0.4578 6.4580 -11.0380 N.3 1 noname -0.0759 25 N9 -6.2466 8.8212 -0.2940 N.3 1 noname -0.0663 26 N10 4.4087 6.1591 -7.0543 N.3 1 noname -0.0663 27 N11 5.0588 9.2785 -7.2920 N.3 1 noname -0.0664 28 N12 -3.6779 9.9559 -1.2803 N.3 1 noname -0.0662 29 N13 -10.2350 7.8968 0.4040 N.3 1 noname -0.3303 30 N14 4.4801 11.5213 -5.4040 N.3 1 noname -0.0663 31 N15 -0.2897 9.9295 -1.8372 N.3 1 noname -0.0661 32 N16 8.1546 6.0360 -10.2754 N.3 1 noname -0.3303 33 N17 2.0210 12.6070 -2.6448 N.3 1 noname -0.0663 34 N18 -6.4248 13.3782 0.7655 N.3 1 noname -0.3303 35 N19 -1.1594 7.4640 -4.6659 N.3 1 noname -0.0728 36 N20 1.9288 13.4341 -10.8781 N.3 1 noname -0.3304 37 N21 7.1347 14.1797 -3.5594 N.3 1 noname -0.3303 38 N22 1.2626 15.0898 0.6349 N.3 1 noname -0.3303 39 C1 -7.4670 1.3122 -8.2545 C.3 1 noname 0.0909 40 C2 -4.9225 -1.1804 -7.1703 C.3 1 noname 0.0907 41 C3 -8.9751 1.2717 -8.5356 C.3 1 noname -0.0273 42 C4 -4.4705 -2.4527 -8.0257 C.3 1 noname -0.0274 43 C5 -6.5869 -2.0041 -8.6736 C.3 1 noname 0.0067 44 C6 -9.3554 2.7359 -8.7478 C.3 1 noname -0.0379 45 C7 -7.1326 0.0654 -7.3784 C.2 1 noname 0.0543 46 C8 -5.5481 -3.1582 -8.9502 C.3 1 noname -0.0379 47 C9 -8.4744 3.4080 -7.6995 C.3 1 noname 0.0067 48 C10 -3.8440 -0.0782 -7.1297 C.2 1 noname 0.0501 49 C11 -6.3299 2.9315 -6.5803 C.2 1 noname 0.0553 50 C12 -5.6433 4.3144 -6.4150 C.3 1 noname 0.1112 51 C13 -2.3718 1.1357 -5.5000 C.3 1 noname 0.1135 52 C14 -4.6160 4.5171 -7.5380 C.3 1 noname 0.0675 53 C15 -1.7714 0.8598 -4.1150 C.3 1 noname 0.0755 54 C16 -1.2711 1.6817 -6.4530 C.2 1 noname 0.0506 55 C17 -5.6844 4.5445 -3.9144 C.2 1 noname 0.0497 56 C18 -1.1620 2.1477 -3.5575 C.3 1 noname -0.0369 57 C19 -4.8369 4.7201 -2.6339 C.3 1 noname 0.0850 58 C20 0.0799 3.6302 -7.3477 C.3 1 noname 0.0919 59 C21 -0.8569 4.3198 -8.3858 C.3 1 noname -0.0016 60 C22 -4.3421 3.3415 -2.1738 C.3 1 noname -0.0408 61 C23 1.1458 4.5930 -6.7251 C.2 1 noname 0.0495 62 C24 -0.2660 4.8524 -9.6253 C.2 1 noname -0.0315 63 C25 3.3356 4.5657 -5.3242 C.3 1 noname 0.0903 64 C26 3.7614 3.5412 -4.2790 C.3 1 noname -0.0201 65 C27 -5.8484 6.7635 -1.5951 C.2 1 noname 0.0492 66 C28 -6.5603 7.3763 -0.3710 C.3 1 noname 0.0890 67 C29 0.2815 4.2355 -10.7432 C.2 1 noname -0.0322 68 C30 -0.1542 6.2312 -9.8612 C.2 1 noname -0.1057 69 C31 4.3400 2.3095 -4.9783 C.3 1 noname -0.0516 70 C32 4.6213 5.0585 -6.0588 C.2 1 noname 0.0494 71 C33 0.7449 5.2682 -11.5821 C.2 1 noname -0.0886 72 C34 2.5474 3.1301 -3.4435 C.3 1 noname -0.0605 73 C35 -8.0786 7.3018 -0.5787 C.3 1 noname -0.0164 74 C36 0.4745 2.8619 -11.0939 C.2 1 noname -0.0400 75 C37 5.6139 6.8182 -7.5785 C.3 1 noname 0.0890 76 C38 4.7674 1.2811 -3.9292 C.3 1 noname -0.0650 77 C39 1.4354 5.0298 -12.7976 C.2 1 noname -0.0441 78 C40 -8.7882 7.9678 0.6019 C.3 1 noname -0.0057 79 C41 -5.1710 9.2633 0.6279 C.2 1 noname 0.0493 80 C42 6.2787 6.0328 -8.7099 C.3 1 noname -0.0164 81 C43 1.1762 2.5962 -12.2984 C.2 1 noname -0.0540 82 C44 -4.2621 10.3593 0.0105 C.3 1 noname 0.0890 83 C45 1.6616 3.6615 -13.1385 C.2 1 noname -0.0512 84 C46 5.2721 8.1518 -8.2527 C.2 1 noname 0.0493 85 C47 4.5191 10.6027 -7.7697 C.3 1 noname 0.0878 86 C48 -5.0386 11.6509 -0.2663 C.3 1 noname -0.0164 87 C49 7.5190 6.7867 -9.1938 C.3 1 noname -0.0057 88 C50 3.6524 10.6157 -9.0259 C.3 1 noname -0.0276 89 C51 -1.5331 9.1885 -2.2142 C.3 1 noname 0.0930 90 C52 3.7027 11.3007 -6.6501 C.2 1 noname 0.0493 91 C53 -2.5141 9.0982 -1.0688 C.2 1 noname 0.0495 92 C54 -5.6839 12.1458 1.0297 C.3 1 noname -0.0057 93 C55 3.2153 12.0503 -9.3291 C.3 1 noname -0.0389 94 C56 3.8848 12.3860 -4.3500 C.3 1 noname 0.0890 95 C57 -1.3104 7.6581 -2.2486 C.3 1 noname 0.0097 96 C58 1.0771 12.0557 -1.6323 C.3 1 noname 0.0890 97 C59 5.0559 12.8976 -3.4934 C.3 1 noname -0.0164 98 C60 2.8670 11.6607 -3.4269 C.2 1 noname 0.0493 99 C61 -0.1906 11.3648 -2.2023 C.2 1 noname 0.0494 100 C62 -0.5852 7.3515 -3.4622 C.2 1 noname -0.1029 101 C63 2.3465 12.0634 -10.5884 C.3 1 noname -0.0076 102 C64 0.5668 13.2523 -0.8173 C.3 1 noname -0.0164 103 C65 6.0218 13.6936 -4.3734 C.3 1 noname -0.0057 104 C66 0.7935 7.2753 -3.4867 C.2 1 noname -0.0337 105 C67 1.7486 13.9502 -0.1412 C.3 1 noname -0.0057 106 C68 -0.1529 7.6512 -5.5256 C.2 1 noname -0.0888 107 C69 1.0729 7.5632 -4.8184 C.2 1 noname -0.0348 108 C70 -0.2007 8.0754 -6.8742 C.2 1 noname -0.0441 109 C71 2.3307 7.8251 -5.4038 C.2 1 noname -0.0412 110 C72 1.0474 8.3466 -7.4918 C.2 1 noname -0.0512 111 C73 2.2676 8.2327 -6.7729 C.2 1 noname -0.0543 112 H1 -6.9601 1.2091 -9.2186 H 1 noname 0.0568 113 H2 -5.2216 -1.4993 -6.1620 H 1 noname 0.0568 114 H3 -9.4974 0.8837 -7.6611 H 1 noname 0.0288 115 H4 -9.2326 0.6383 -9.3845 H 1 noname 0.0288 116 H5 -4.0182 -3.1925 -7.3653 H 1 noname 0.0288 117 H6 -3.7258 -2.0645 -8.7206 H 1 noname 0.0288 118 H7 -7.4207 -2.3974 -8.0920 H 1 noname 0.0436 119 H8 -7.0898 -1.7258 -9.5997 H 1 noname 0.0436 120 H9 -10.4040 2.8803 -8.4878 H 1 noname 0.0280 121 H10 -9.0703 3.0611 -9.7483 H 1 noname 0.0280 122 H11 -5.8901 -4.0768 -8.4735 H 1 noname 0.0280 123 H12 -5.1896 -3.2650 -9.9740 H 1 noname 0.0280 124 H13 -8.9076 3.2580 -6.7106 H 1 noname 0.0436 125 H14 -8.3746 4.4872 -7.8159 H 1 noname 0.0436 126 H15 -6.3734 5.1279 -6.4844 H 1 noname 0.0591 127 H16 -2.7266 -1.0033 -5.5292 H 1 noname 0.1319 128 H17 -3.1677 1.8753 -5.3648 H 1 noname 0.0593 129 H18 -5.1182 4.4635 -8.5039 H 1 noname 0.0585 130 H19 -3.8558 3.7381 -7.4799 H 1 noname 0.0585 131 H20 -3.9067 4.3697 -5.1307 H 1 noname 0.1319 132 H21 -0.9963 0.0982 -4.2001 H 1 noname 0.0619 133 H22 -0.3791 2.4996 -4.2293 H 1 noname 0.0257 134 H23 -1.9372 2.9092 -3.4724 H 1 noname 0.0257 135 H24 -0.7356 1.9517 -2.5737 H 1 noname 0.0257 136 H25 -0.9600 3.5765 -5.4373 H 1 noname 0.1319 137 H26 -3.9510 5.3278 -2.8450 H 1 noname 0.0563 138 H27 -3.3462 5.9187 -8.1105 H 1 noname 0.2101 139 H28 0.6339 2.8337 -7.8525 H 1 noname 0.0569 140 H29 -2.4080 0.2251 -2.3553 H 1 noname 0.2105 141 H30 -1.6797 3.6495 -8.6343 H 1 noname 0.0338 142 H31 -1.2604 5.1642 -7.8268 H 1 noname 0.0338 143 H32 -3.7484 2.8856 -2.9660 H 1 noname 0.0251 144 H33 -5.1978 2.7048 -1.9489 H 1 noname 0.0251 145 H34 -3.7290 3.4552 -1.2798 H 1 noname 0.0251 146 H35 -5.9946 4.7520 -0.8022 H 1 noname 0.1318 147 H36 2.9344 5.3337 -4.6828 H 1 noname 0.0569 148 H37 2.4059 2.9110 -6.3016 H 1 noname 0.1319 149 H38 4.5187 3.9789 -3.6286 H 1 noname 0.0321 150 H39 -6.3120 6.8195 0.5379 H 1 noname 0.0566 151 H40 -0.4895 6.9588 -9.2299 H 1 noname 0.0792 152 H41 3.5827 1.8717 -5.6287 H 1 noname 0.0267 153 H42 5.2049 2.6023 -5.5735 H 1 noname 0.0267 154 H43 2.8519 2.3975 -2.6961 H 1 noname 0.0234 155 H44 1.7901 2.6924 -4.0940 H 1 noname 0.0234 156 H45 2.1352 4.0076 -2.9453 H 1 noname 0.0234 157 H46 -8.3854 6.2580 -0.6452 H 1 noname 0.0300 158 H47 -8.3449 7.8183 -1.5009 H 1 noname 0.0300 159 H48 0.6554 7.3262 -11.4228 H 1 noname 0.1522 160 H49 -6.7328 9.4640 -0.8337 H 1 noname 0.1318 161 H50 0.1234 2.1072 -10.5044 H 1 noname 0.0629 162 H51 3.5197 6.4234 -7.3386 H 1 noname 0.1318 163 H52 6.3579 7.0620 -6.8001 H 1 noname 0.0566 164 H53 5.1796 0.4036 -4.4274 H 1 noname 0.0230 165 H54 3.9025 0.9882 -3.3340 H 1 noname 0.0230 166 H55 5.5247 1.7188 -3.2788 H 1 noname 0.0230 167 H56 1.7529 5.7931 -13.3951 H 1 noname 0.0642 168 H57 -8.5219 7.4514 1.5241 H 1 noname 0.0426 169 H58 -8.4814 9.0116 0.6684 H 1 noname 0.0426 170 H59 5.5764 5.9207 -9.5359 H 1 noname 0.0300 171 H60 6.5713 5.0481 -8.3455 H 1 noname 0.0300 172 H61 1.3407 1.6285 -12.5760 H 1 noname 0.0622 173 H62 -3.4778 10.6310 0.7284 H 1 noname 0.0566 174 H63 2.1749 3.4347 -13.9903 H 1 noname 0.0623 175 H64 5.3521 11.2510 -8.0305 H 1 noname 0.0566 176 H65 7.2265 7.7715 -9.5581 H 1 noname 0.0426 177 H66 8.2214 6.8988 -8.3678 H 1 noname 0.0426 178 H67 -5.8141 11.4569 -1.0073 H 1 noname 0.0300 179 H68 -4.3558 12.4112 -0.6456 H 1 noname 0.0300 180 H69 5.2696 9.1561 -6.3532 H 1 noname 0.1318 181 H70 -4.0181 10.2222 -2.1488 H 1 noname 0.1318 182 H71 2.7718 9.9936 -8.8662 H 1 noname 0.0288 183 H72 4.2256 10.2251 -9.8668 H 1 noname 0.0288 184 H73 -10.7090 8.3416 1.1926 H 1 noname 0.1184 185 H74 -10.5227 6.9181 0.3416 H 1 noname 0.1184 186 H75 -1.9944 9.5593 -3.1483 H 1 noname 0.0570 187 H76 -6.3668 11.3856 1.4089 H 1 noname 0.0426 188 H77 -4.9084 12.3399 1.7706 H 1 noname 0.0426 189 H78 2.6422 12.4408 -8.4882 H 1 noname 0.0280 190 H79 4.0960 12.6724 -9.4888 H 1 noname 0.0280 191 H80 3.4305 13.2681 -4.8053 H 1 noname 0.0566 192 H81 -2.2751 7.1509 -2.2638 H 1 noname 0.0350 193 H82 -0.7358 7.4119 -1.3557 H 1 noname 0.0350 194 H83 5.3513 11.1131 -5.2809 H 1 noname 0.1318 195 H84 1.5949 11.4110 -0.9182 H 1 noname 0.0566 196 H85 0.4324 9.4842 -1.3669 H 1 noname 0.1319 197 H86 8.9831 6.5396 -10.5986 H 1 noname 0.1184 198 H87 7.4961 5.9309 -11.0499 H 1 noname 0.1184 199 H88 4.6727 13.5403 -2.7009 H 1 noname 0.0300 200 H89 5.5806 12.0502 -3.0522 H 1 noname 0.0300 201 H90 1.4658 11.4412 -10.4287 H 1 noname 0.0425 202 H91 2.9196 11.6728 -11.4293 H 1 noname 0.0425 203 H92 2.0839 13.5636 -2.7924 H 1 noname 0.1318 204 H93 -0.1320 12.9028 -0.0573 H 1 noname 0.0300 205 H94 0.0612 13.9543 -1.4804 H 1 noname 0.0300 206 H95 5.4970 14.5410 -4.8146 H 1 noname 0.0426 207 H96 6.4050 13.0508 -5.1660 H 1 noname 0.0426 208 H97 -6.8559 13.7087 1.6312 H 1 noname 0.1184 209 H98 -7.1520 13.1962 0.0707 H 1 noname 0.1184 210 H99 -2.1063 7.4190 -4.8712 H 1 noname 0.1524 211 H100 1.4390 7.0631 -2.7260 H 1 noname 0.0645 212 H101 2.2542 13.2481 0.5218 H 1 noname 0.0426 213 H102 2.4474 14.2997 -0.9013 H 1 noname 0.0426 214 H103 1.3485 13.4429 -11.7193 H 1 noname 0.1184 215 H104 1.3915 13.8003 -10.0896 H 1 noname 0.1184 216 H105 -1.0832 8.1806 -7.3746 H 1 noname 0.0642 217 H106 3.2091 7.7316 -4.8938 H 1 noname 0.0629 218 H107 7.7799 14.7114 -4.1472 H 1 noname 0.1184 219 H108 6.7754 14.7824 -2.8163 H 1 noname 0.1184 220 H109 2.0521 15.5560 1.0865 H 1 noname 0.1184 221 H110 0.6074 14.7621 1.3476 H 1 noname 0.1184 222 H111 1.0692 8.6289 -8.4717 H 1 noname 0.0623 223 H112 3.1389 8.4519 -7.2558 H 1 noname 0.0622 @BOND 1 1 45 2 2 2 48 2 3 3 49 2 4 4 52 1 5 4 138 1 6 53 5 1 7 5 140 1 8 6 54 2 9 7 55 2 10 8 61 2 11 9 65 2 12 10 70 2 13 11 79 2 14 12 84 2 15 13 90 2 16 14 91 2 17 15 98 2 18 16 99 2 19 17 40 1 20 17 43 1 21 17 45 1 22 18 39 1 23 18 47 1 24 18 49 1 25 19 48 1 26 19 51 1 27 19 127 1 28 20 50 1 29 20 55 1 30 20 131 1 31 21 54 1 32 21 58 1 33 21 136 1 34 22 57 1 35 22 65 1 36 22 146 1 37 23 61 1 38 23 63 1 39 23 148 1 40 24 68 1 41 24 71 1 42 24 159 1 43 25 66 1 44 25 79 1 45 25 160 1 46 26 70 1 47 26 75 1 48 26 162 1 49 27 84 1 50 27 85 1 51 27 180 1 52 28 82 1 53 28 91 1 54 28 181 1 55 29 78 1 56 29 184 1 57 29 185 1 58 30 90 1 59 30 94 1 60 30 194 1 61 31 89 1 62 31 99 1 63 31 196 1 64 32 87 1 65 32 197 1 66 32 198 1 67 33 96 1 68 33 98 1 69 33 203 1 70 34 92 1 71 34 208 1 72 34 209 1 73 35 100 1 74 35 106 1 75 35 210 1 76 36 101 1 77 36 214 1 78 36 215 1 79 37 103 1 80 37 218 1 81 37 219 1 82 38 105 1 83 38 220 1 84 38 221 1 85 39 41 1 86 39 45 1 87 39 112 1 88 40 42 1 89 40 48 1 90 40 113 1 91 41 44 1 92 41 114 1 93 41 115 1 94 42 46 1 95 42 116 1 96 42 117 1 97 43 46 1 98 43 118 1 99 43 119 1 100 44 47 1 101 44 120 1 102 44 121 1 103 46 122 1 104 46 123 1 105 47 124 1 106 47 125 1 107 49 50 1 108 50 52 1 109 50 126 1 110 51 53 1 111 51 54 1 112 51 128 1 113 52 129 1 114 52 130 1 115 53 56 1 116 53 132 1 117 55 57 1 118 56 133 1 119 56 134 1 120 56 135 1 121 57 60 1 122 57 137 1 123 58 59 1 124 58 61 1 125 58 139 1 126 59 62 1 127 59 141 1 128 59 142 1 129 60 143 1 130 60 144 1 131 60 145 1 132 62 67 1 133 62 68 2 134 63 64 1 135 63 70 1 136 63 147 1 137 64 69 1 138 64 72 1 139 64 149 1 140 65 66 1 141 66 73 1 142 66 150 1 143 67 71 1 144 67 74 2 145 68 151 1 146 69 76 1 147 69 152 1 148 69 153 1 149 71 77 2 150 72 154 1 151 72 155 1 152 72 156 1 153 73 78 1 154 73 157 1 155 73 158 1 156 74 81 1 157 74 161 1 158 75 80 1 159 75 84 1 160 75 163 1 161 76 164 1 162 76 165 1 163 76 166 1 164 77 83 1 165 77 167 1 166 78 168 1 167 78 169 1 168 79 82 1 169 80 87 1 170 80 170 1 171 80 171 1 172 81 83 2 173 81 172 1 174 82 86 1 175 82 173 1 176 83 174 1 177 85 88 1 178 85 90 1 179 85 175 1 180 86 92 1 181 86 178 1 182 86 179 1 183 87 176 1 184 87 177 1 185 88 93 1 186 88 182 1 187 88 183 1 188 89 91 1 189 89 95 1 190 89 186 1 191 92 187 1 192 92 188 1 193 93 101 1 194 93 189 1 195 93 190 1 196 94 97 1 197 94 98 1 198 94 191 1 199 95 100 1 200 95 192 1 201 95 193 1 202 96 99 1 203 96 102 1 204 96 195 1 205 97 103 1 206 97 199 1 207 97 200 1 208 100 104 2 209 101 201 1 210 101 202 1 211 102 105 1 212 102 204 1 213 102 205 1 214 103 206 1 215 103 207 1 216 104 107 1 217 104 211 1 218 105 212 1 219 105 213 1 220 106 107 1 221 106 108 2 222 107 109 2 223 108 110 1 224 108 216 1 225 109 111 1 226 109 217 1 227 110 111 2 228 110 222 1 229 111 223 1 @SUBSTRUCTURE 1 noname 1