@MOLECULE 119058043 157 160 1 SMALL USER_CHARGES @ATOM 1 S1 1.5441 -5.0033 -1.1124 S.3 1 noname -0.0918 2 S2 0.3145 -13.0993 -2.8675 S.3 1 noname -0.0918 3 S3 3.3526 -5.7943 -0.3732 S.3 1 noname -0.0918 4 S4 2.3822 -3.4086 5.6776 S.3 1 noname -0.0918 5 S5 0.9570 -11.2151 -3.5671 S.3 1 noname -0.0918 6 S6 1.3240 -5.1648 6.1719 S.3 1 noname -0.0918 7 P1 4.6094 -13.4712 0.6798 P 1 noname 0.0148 8 O1 -3.1992 -8.0334 1.8948 O.2 1 noname -0.2882 9 O2 -6.0333 -11.9738 2.9101 O.2 1 noname -0.2900 10 O3 -2.6123 -5.1766 1.8993 O.2 1 noname -0.2897 11 O4 -4.0077 -7.0739 -3.5115 O.2 1 noname -0.2978 12 O5 -5.6744 -12.4239 -2.1038 O.2 1 noname -0.2900 13 O6 1.6196 -2.8785 1.0041 O.2 1 noname -0.2897 14 O7 4.0798 -5.4910 3.1634 O.2 1 noname -0.2900 15 O8 -2.0296 -10.5667 -2.2164 O.2 1 noname -0.2896 16 O9 2.5119 -10.3938 2.9272 O.2 1 noname -0.2893 17 O10 4.2554 -11.9836 0.8618 O.3 1 noname -0.1530 18 O11 -2.2084 -13.3747 1.7228 O.3 1 noname -0.3911 19 O12 1.5293 -8.5963 -1.5894 O.2 1 noname -0.2896 20 O13 -0.9257 -9.0648 0.1397 O.2 1 noname -0.2894 21 O14 6.4339 -8.1513 -3.5681 O.2 1 noname -0.2899 22 O15 6.0563 -13.7154 1.1472 O.3 1 noname -0.1645 23 O16 4.4792 -13.8517 -0.8068 O.3 1 noname -0.1645 24 O17 3.7095 -14.2781 1.4624 O.2 1 noname -0.1967 25 O18 -0.2478 -8.4618 5.1159 O.2 1 noname -0.2910 26 O19 -3.7646 -6.5552 5.9315 O.3 1 noname -0.2136 27 O20 -3.2734 -4.4931 6.5631 O.2 1 noname -0.2491 28 N1 -5.3011 -8.5142 1.8799 N.3 1 noname -0.0559 29 N2 -5.3486 -11.4759 0.7907 N.3 1 noname -0.0665 30 N3 -2.7992 -6.2594 -0.0943 N.3 1 noname -0.0658 31 N4 -3.7311 -13.4046 -1.7584 N.3 1 noname -0.0658 32 N5 -0.3744 -3.8478 1.3964 N.3 1 noname -0.0655 33 N6 -5.6623 -5.8785 -2.5808 N.3 1 noname -0.0903 34 N7 1.8149 -5.5274 2.8364 N.3 1 noname -0.0658 35 N8 2.8252 -8.3022 2.0769 N.3 1 noname -0.0657 36 N9 -2.6611 -11.0122 -0.1937 N.3 1 noname -0.0644 37 N10 3.1807 -9.7064 -0.5176 N.3 1 noname -0.0646 38 N11 4.5944 -9.3145 -3.1841 N.3 1 noname -0.0657 39 N12 -0.8843 -9.2541 2.4072 N.3 1 noname -0.0676 40 N13 6.5582 -6.6697 -1.3683 N.3 1 noname -0.3196 41 N14 -1.1765 -6.4328 4.6149 N.3 1 noname -0.0661 42 C1 -5.2734 -9.7414 2.6744 C.3 1 noname 0.0907 43 C2 -6.1115 -9.3034 3.9046 C.3 1 noname -0.0274 44 C3 -6.5015 -7.8415 3.6541 C.3 1 noname -0.0379 45 C4 -6.5066 -7.8225 2.1063 C.3 1 noname 0.0067 46 C5 -4.2318 -7.8509 1.2563 C.2 1 noname 0.0544 47 C6 -5.6244 -11.1055 2.0989 C.2 1 noname 0.0493 48 C7 -4.1159 -6.8469 0.1110 C.3 1 noname 0.0962 49 C8 -4.5032 -7.6204 -1.1873 C.3 1 noname 0.0452 50 C9 -5.2809 -12.8243 0.2147 C.3 1 noname 0.0850 51 C10 -2.1287 -5.4125 0.7618 C.2 1 noname 0.0498 52 C11 -6.5883 -13.6442 0.3862 C.3 1 noname -0.0408 53 C12 -4.7174 -6.8262 -2.5128 C.2 1 noname 0.0335 54 C13 -4.8722 -12.8423 -1.2365 C.2 1 noname 0.0494 55 C14 -0.8523 -4.7403 0.3585 C.3 1 noname 0.0976 56 C15 0.1988 -5.7710 -0.1434 C.3 1 noname 0.0280 57 C16 -2.3555 -12.9121 -1.7138 C.3 1 noname 0.0976 58 C17 3.0092 -7.6152 3.3345 C.3 1 noname 0.0880 59 C18 1.4133 -4.1536 3.0237 C.3 1 noname 0.0976 60 C19 4.2576 -8.1746 4.1011 C.3 1 noname -0.0265 61 C20 0.9017 -3.5682 1.7624 C.2 1 noname 0.0499 62 C21 4.4934 -7.7102 5.5616 C.3 1 noname -0.0451 63 C22 -1.5285 -13.1954 -3.0300 C.3 1 noname 0.0280 64 C23 3.0130 -6.1497 3.0949 C.2 1 noname 0.0495 65 C24 -2.2555 -11.4702 -1.3796 C.2 1 noname 0.0504 66 C25 2.3229 -3.2050 3.8552 C.3 1 noname 0.0280 67 C26 5.7574 -8.3752 6.1104 C.3 1 noname -0.0627 68 C27 3.2931 -8.1075 6.4232 C.3 1 noname -0.0627 69 C28 2.4943 -10.2799 0.5848 C.3 1 noname 0.1122 70 C29 -1.9439 -11.0252 1.0451 C.3 1 noname 0.1135 71 C30 2.6562 -9.6551 1.9187 C.2 1 noname 0.0504 72 C31 3.1949 -9.5560 -2.9387 C.3 1 noname 0.0976 73 C32 -1.2670 -12.3279 1.5916 C.3 1 noname 0.0755 74 C33 2.9276 -11.7594 0.4328 C.3 1 noname 0.0867 75 C34 2.7548 -11.0297 -3.2602 C.3 1 noname 0.0280 76 C35 2.6301 -9.1860 -1.6280 C.2 1 noname 0.0503 77 C36 4.2137 -6.3751 -1.8625 C.3 1 noname 0.0274 78 C37 5.3157 -7.4093 -1.6209 C.3 1 noname 0.0889 79 C38 -1.1592 -9.7558 1.1612 C.2 1 noname 0.0497 80 C39 5.4568 -8.3180 -2.7968 C.2 1 noname 0.0496 81 C40 -0.0328 -12.9048 0.8669 C.3 1 noname -0.0369 82 C41 -0.4509 -4.7332 6.1617 C.3 1 noname 0.0291 83 C42 -0.3857 -7.9616 2.8021 C.3 1 noname 0.0766 84 C43 -1.4104 -5.9286 5.9483 C.3 1 noname 0.1098 85 C44 -0.6190 -7.6349 4.2431 C.2 1 noname 0.0482 86 C45 -2.8435 -5.5997 6.1602 C.2 1 noname 0.1444 87 H1 -4.2766 -9.8670 3.1050 H 1 noname 0.0568 88 H2 -7.0121 -9.9142 3.9666 H 1 noname 0.0288 89 H3 -5.5451 -9.3585 4.8342 H 1 noname 0.0288 90 H4 -7.5122 -7.6668 4.0229 H 1 noname 0.0280 91 H5 -5.7351 -7.1702 4.0415 H 1 noname 0.0280 92 H6 -7.3420 -8.4183 1.7383 H 1 noname 0.0436 93 H7 -6.5309 -6.8102 1.7028 H 1 noname 0.0436 94 H8 -4.8437 -6.0472 0.2546 H 1 noname 0.0571 95 H9 -5.0565 -10.7701 0.1867 H 1 noname 0.1318 96 H10 -5.3758 -8.2438 -0.9922 H 1 noname 0.0382 97 H11 -3.6951 -8.3308 -1.3617 H 1 noname 0.0382 98 H12 -4.5524 -13.3825 0.8093 H 1 noname 0.0563 99 H13 -2.3394 -6.4886 -0.9334 H 1 noname 0.1319 100 H14 -6.4616 -14.6287 -0.0642 H 1 noname 0.0251 101 H15 -7.4108 -13.1234 -0.1041 H 1 noname 0.0251 102 H16 -6.8104 -13.7561 1.4475 H 1 noname 0.0251 103 H17 -1.0999 -4.1079 -0.5019 H 1 noname 0.0575 104 H18 -3.8903 -14.2514 -2.2179 H 1 noname 0.1319 105 H19 -0.2970 -6.5303 -0.7482 H 1 noname 0.0410 106 H20 0.6143 -6.3213 0.7008 H 1 noname 0.0410 107 H21 -1.0673 -3.4590 1.9485 H 1 noname 0.1319 108 H22 -1.8944 -13.5284 -0.9509 H 1 noname 0.0575 109 H23 -6.2131 -5.6863 -1.8059 H 1 noname 0.1271 110 H24 -5.7955 -5.3847 -3.4050 H 1 noname 0.1271 111 H25 2.1455 -7.8296 3.9717 H 1 noname 0.0566 112 H26 0.5212 -4.2807 3.6534 H 1 noname 0.0575 113 H27 4.2492 -9.2639 4.0630 H 1 noname 0.0290 114 H28 5.1381 -7.9027 3.5190 H 1 noname 0.0290 115 H29 4.6139 -6.6271 5.5835 H 1 noname 0.0298 116 H30 -1.8593 -12.5204 -3.8193 H 1 noname 0.0410 117 H31 -1.7433 -14.2319 -3.2903 H 1 noname 0.0410 118 H32 1.0823 -6.1046 2.5269 H 1 noname 0.1319 119 H33 2.7945 -7.7331 1.2817 H 1 noname 0.1318 120 H34 2.0853 -2.1692 3.6128 H 1 noname 0.0410 121 H35 3.3276 -3.3870 3.4737 H 1 noname 0.0410 122 H36 3.4588 -7.7810 7.4498 H 1 noname 0.0233 123 H37 2.3926 -7.6338 6.0322 H 1 noname 0.0233 124 H38 3.1726 -9.1906 6.4012 H 1 noname 0.0233 125 H39 5.9232 -8.0488 7.1370 H 1 noname 0.0233 126 H40 5.6369 -9.4583 6.0884 H 1 noname 0.0233 127 H41 6.6125 -8.0922 5.4966 H 1 noname 0.0233 128 H42 1.4193 -10.2694 0.3752 H 1 noname 0.0591 129 H43 -3.4310 -10.4135 -0.2331 H 1 noname 0.1319 130 H44 -2.7799 -10.8630 1.7380 H 1 noname 0.0593 131 H45 2.7264 -8.8985 -3.6816 H 1 noname 0.0575 132 H46 -0.9006 -12.0748 2.5865 H 1 noname 0.0619 133 H47 4.1491 -9.6882 -0.4640 H 1 noname 0.1319 134 H48 2.2498 -12.3967 1.0007 H 1 noname 0.0598 135 H49 2.8079 -12.0813 -0.6017 H 1 noname 0.0598 136 H50 3.0530 -11.6847 -2.4416 H 1 noname 0.0410 137 H51 3.2567 -11.3707 -4.1656 H 1 noname 0.0410 138 H52 3.4872 -6.7765 -2.5690 H 1 noname 0.0410 139 H53 4.6374 -5.5183 -2.3864 H 1 noname 0.0410 140 H54 5.1233 -7.9649 -0.7007 H 1 noname 0.0568 141 H55 5.0127 -9.9945 -3.7351 H 1 noname 0.1319 142 H56 0.7171 -12.1228 0.7477 H 1 noname 0.0257 143 H57 -0.3285 -13.2772 -0.1139 H 1 noname 0.0257 144 H58 0.3848 -13.7221 1.4550 H 1 noname 0.0257 145 H59 -1.0524 -9.8673 3.1397 H 1 noname 0.1316 146 H60 -2.9141 -13.1033 2.3462 H 1 noname 0.2105 147 H61 -0.7063 -4.2236 7.0908 H 1 noname 0.0411 148 H62 -0.6308 -3.9853 5.3893 H 1 noname 0.0411 149 H63 7.3200 -7.3304 -1.2019 H 1 noname 0.1191 150 H64 6.4388 -6.0735 -0.5469 H 1 noname 0.1191 151 H65 -0.8376 -7.1914 2.1771 H 1 noname 0.0529 152 H66 0.6801 -7.9980 2.5767 H 1 noname 0.0529 153 H67 -1.1669 -6.6731 6.7152 H 1 noname 0.0587 154 H68 -1.4470 -5.8494 3.8887 H 1 noname 0.1319 155 H69 6.6688 -13.1663 0.6146 H 1 noname 0.2283 156 H70 5.0916 -13.3026 -1.3394 H 1 noname 0.2283 157 H71 -4.6691 -6.3061 5.6483 H 1 noname 0.2213 @BOND 1 1 3 1 2 1 56 1 3 2 5 1 4 2 63 1 5 3 77 1 6 4 6 1 7 4 66 1 8 5 75 1 9 6 82 1 10 7 17 1 11 7 22 1 12 7 23 1 13 7 24 2 14 8 46 2 15 9 47 2 16 10 51 2 17 11 53 2 18 12 54 2 19 13 61 2 20 14 64 2 21 15 65 2 22 16 71 2 23 17 74 1 24 73 18 1 25 18 146 1 26 19 76 2 27 20 79 2 28 21 80 2 29 22 155 1 30 23 156 1 31 25 85 2 32 26 86 1 33 26 157 1 34 27 86 2 35 28 42 1 36 28 45 1 37 28 46 1 38 29 47 1 39 29 50 1 40 29 95 1 41 30 48 1 42 30 51 1 43 30 99 1 44 31 54 1 45 31 57 1 46 31 104 1 47 32 55 1 48 32 61 1 49 32 107 1 50 33 53 1 51 33 109 1 52 33 110 1 53 34 59 1 54 34 64 1 55 34 118 1 56 35 58 1 57 35 71 1 58 35 119 1 59 36 65 1 60 36 70 1 61 36 129 1 62 37 69 1 63 37 76 1 64 37 133 1 65 38 72 1 66 38 80 1 67 38 141 1 68 39 79 1 69 39 83 1 70 39 145 1 71 78 40 1 72 40 149 1 73 40 150 1 74 41 84 1 75 41 85 1 76 41 154 1 77 42 43 1 78 42 47 1 79 42 87 1 80 43 44 1 81 43 88 1 82 43 89 1 83 44 45 1 84 44 90 1 85 44 91 1 86 45 92 1 87 45 93 1 88 46 48 1 89 48 49 1 90 48 94 1 91 49 53 1 92 49 96 1 93 49 97 1 94 50 52 1 95 50 54 1 96 50 98 1 97 51 55 1 98 52 100 1 99 52 101 1 100 52 102 1 101 55 56 1 102 55 103 1 103 56 105 1 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