@MOLECULE FDBD00283 164 168 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0623 -8.7517 0.0824 C.3 1 UNK 0.0998 2 C1 19.1957 -8.9344 1.1677 C.3 1 UNK 0.0013 3 C2 18.9851 -8.5642 -0.3178 C.3 1 UNK 0.1034 4 N 17.9499 -9.3831 -0.9284 N.am 1 UNK -0.3024 5 C3 16.7063 -9.3933 -0.4069 C.2 1 UNK 0.2308 6 C4 15.6947 -10.2307 -1.1311 C.3 1 UNK 0.0882 7 N1 14.5245 -9.4223 -1.4185 N.am 1 UNK -0.3051 8 C5 13.4596 -9.5030 -0.5963 C.2 1 UNK 0.2363 9 C6 12.2863 -8.6164 -0.9210 C.3 1 UNK 0.1252 10 N2 11.0929 -9.1448 -0.2775 N.am 1 UNK -0.3003 11 C7 9.8765 -8.6353 -0.5644 C.2 1 UNK 0.2343 12 C8 8.7067 -9.3133 0.0981 C.3 1 UNK 0.1034 13 C9 8.5322 -10.7498 -0.4403 C.3 1 UNK -0.0007 14 C10 9.8017 -11.5608 -0.2063 C.ar 1 UNK -0.0449 15 C11 10.5839 -11.9495 -1.2962 C.ar 1 UNK -0.0550 16 C12 11.7947 -12.6112 -1.0809 C.ar 1 UNK -0.0169 17 C13 12.2213 -12.9037 0.2189 C.ar 1 UNK 0.1547 18 C14 11.4009 -12.5694 1.3000 C.ar 1 UNK -0.0169 19 C15 10.1905 -11.9043 1.0908 C.ar 1 UNK -0.0550 20 O 13.4524 -13.5194 0.4587 O.3 1 UNK -0.3605 21 N3 7.4812 -8.5659 -0.1283 N.am 1 UNK -0.3022 22 C16 6.3635 -8.9163 0.5390 C.2 1 UNK 0.2343 23 C17 5.1312 -8.1128 0.2329 C.3 1 UNK 0.1045 24 N4 3.9537 -8.7265 0.8230 N.am 1 UNK -0.3021 25 C18 2.7732 -8.6279 0.1811 C.2 1 UNK 0.2340 26 C19 1.5958 -9.2708 0.8582 C.3 1 UNK 0.0999 27 N5 0.3511 -8.8564 0.2324 N.am 1 UNK -0.3025 28 C20 -0.8207 -9.1852 0.8109 C.2 1 UNK 0.2340 29 O1 -0.9070 -9.8026 1.8607 O.2 1 UNK -0.2738 30 C21 1.7475 -10.8054 0.8304 C.3 1 UNK -0.0177 31 C22 1.5167 -11.3377 -0.5974 C.3 1 UNK 0.0259 32 C23 0.4432 -12.3871 -0.5791 C.2 1 UNK 0.2106 33 N6 -0.7890 -12.0084 -0.1954 N.am 1 UNK -0.3293 34 O2 0.7105 -13.5313 -0.9074 O.2 1 UNK -0.2760 35 O3 2.6291 -8.0555 -0.8876 O.2 1 UNK -0.2738 36 C24 5.3106 -6.6778 0.7645 C.3 1 UNK 0.0138 37 C25 4.1979 -5.7995 0.2712 C.2 1 UNK 0.0440 38 O4 3.2057 -5.6231 1.0273 O.co2 1 UNK -0.5497 39 O5 4.3182 -5.2742 -0.8675 O.co2 1 UNK -0.5497 40 O6 6.3157 -9.8299 1.3476 O.2 1 UNK -0.2738 41 O7 9.6961 -7.6876 -1.3127 O.2 1 UNK -0.2738 42 C26 12.5705 -7.1771 -0.4382 C.3 1 UNK 0.0792 43 C27 12.7505 -7.1450 1.0920 C.3 1 UNK -0.0367 44 O8 13.7458 -6.6552 -1.0660 O.3 1 UNK -0.3897 45 O9 13.4153 -10.2432 0.3735 O.2 1 UNK -0.2737 46 O10 16.3737 -8.7723 0.5899 O.2 1 UNK -0.2741 47 C28 18.7294 -7.0947 -0.5308 C.2 1 UNK 0.2343 48 N7 19.5910 -6.2595 0.0799 N.am 1 UNK -0.3024 49 O11 17.7955 -6.7221 -1.2229 O.2 1 UNK -0.2738 50 C29 19.4468 -4.8233 -0.0498 C.3 1 UNK 0.1002 51 C30 18.3987 -4.3159 0.9624 C.3 1 UNK -0.0169 52 C31 16.9868 -4.3799 0.3505 C.3 1 UNK -0.0044 53 S 16.0745 -5.7319 1.1536 S.3 1 UNK -0.1641 54 C32 16.0060 -5.0519 2.8374 C.3 1 UNK -0.0181 55 C33 20.8021 -4.2359 0.2324 C.2 1 UNK 0.2340 56 N8 21.7927 -4.6278 -0.5938 N.am 1 UNK -0.3021 57 C34 23.1411 -4.1324 -0.3739 C.3 1 UNK 0.1045 58 C35 24.1221 -4.8883 -1.2918 C.3 1 UNK 0.0138 59 C36 25.5433 -4.5549 -0.9382 C.2 1 UNK 0.0440 60 O12 26.1871 -3.8098 -1.7242 O.co2 1 UNK -0.5497 61 O13 26.0227 -5.0399 0.1210 O.co2 1 UNK -0.5497 62 C37 23.2306 -2.6519 -0.6245 C.2 1 UNK 0.2343 63 O14 20.9670 -3.4622 1.1625 O.2 1 UNK -0.2738 64 O15 22.3331 -2.0708 -1.2139 O.2 1 UNK -0.2738 65 N9 24.3362 -2.0390 -0.1592 N.am 1 UNK -0.3022 66 C38 24.4890 -0.6115 -0.3671 C.3 1 UNK 0.1031 67 C39 23.5937 0.1514 0.6298 C.3 1 UNK -0.0007 68 C40 25.9400 -0.2425 -0.2287 C.2 1 UNK 0.2311 69 O16 26.3127 0.5343 0.6356 O.2 1 UNK -0.2740 70 N10 26.7870 -0.8129 -1.1040 N.am 1 UNK -0.3278 71 C41 23.3895 1.5807 0.1414 C.ar 1 UNK -0.0451 72 C42 22.5299 1.8362 -0.9301 C.ar 1 UNK -0.0585 73 C43 22.3455 3.1463 -1.3792 C.ar 1 UNK -0.0615 74 C44 23.0202 4.2003 -0.7574 C.ar 1 UNK -0.0617 75 C45 23.8789 3.9438 0.3148 C.ar 1 UNK -0.0615 76 C46 24.0617 2.6344 0.7663 C.ar 1 UNK -0.0585 77 N11 -3.2345 -9.3604 0.6797 N.am 1 UNK -0.3040 78 C47 -2.0391 -9.3334 -1.3487 C.3 1 UNK -0.0177 79 C48 -3.8443 -10.2609 -0.1056 C.2 1 UNK 0.2137 80 C49 -3.1514 -10.4004 -1.4265 C.3 1 UNK 0.0261 81 O17 -4.8415 -10.8986 0.1897 O.2 1 UNK -0.2758 82 C50 20.4023 -8.1923 1.7364 C.ar 1 UNK -0.0201 83 C51 20.4469 -7.5075 2.9544 C.ar 1 UNK 0.0060 84 N12 21.6774 -6.9592 3.0517 N.ar 1 UNK -0.3604 85 C52 22.4210 -7.2707 1.9747 C.ar 1 UNK 0.0467 86 C53 23.7345 -6.9280 1.6529 C.ar 1 UNK -0.0378 87 C54 24.2442 -7.4271 0.4490 C.ar 1 UNK -0.0598 88 C55 23.4608 -8.2150 -0.4050 C.ar 1 UNK -0.0611 89 C56 21.6486 -8.0557 1.1302 C.ar 1 UNK 0.0029 90 C57 22.1420 -8.5493 -0.0779 C.ar 1 UNK -0.0523 91 S1 14.3170 -13.9962 -0.8571 S.3 1 UNK 0.0425 92 O18 13.5674 -15.0113 -1.6022 O.co2 1 UNK -0.2589 93 O19 15.5725 -14.5669 -0.4102 O.2 1 UNK -0.3360 94 O20 14.5935 -12.8640 -1.7203 O.2 1 UNK -0.3360 95 H -2.0941 -7.6826 0.1116 H 1 UNK 0.0595 96 H1 18.3224 -8.6663 1.7249 H 1 UNK 0.0337 97 H2 19.3704 -9.9875 1.2410 H 1 UNK 0.0337 98 H3 19.9088 -8.7782 -0.8137 H 1 UNK 0.0598 99 H4 18.1567 -9.9291 -1.7211 H 1 UNK 0.1495 100 H5 15.4139 -11.0620 -0.5188 H 1 UNK 0.0558 101 H6 16.1157 -10.5921 -2.0460 H 1 UNK 0.0558 102 H7 14.5087 -8.8249 -2.2009 H 1 UNK 0.1492 103 H8 12.1304 -8.5947 -1.9794 H 1 UNK 0.0621 104 H9 11.1735 -9.8799 0.3724 H 1 UNK 0.1496 105 H10 8.9063 -9.3514 1.1486 H 1 UNK 0.0598 106 H11 8.3267 -10.7109 -1.4897 H 1 UNK 0.0336 107 H12 7.7201 -11.2183 0.0753 H 1 UNK 0.0336 108 H13 10.2680 -11.7483 -2.2578 H 1 UNK 0.0621 109 H14 12.3787 -12.8863 -1.8861 H 1 UNK 0.0655 110 H15 11.6913 -12.8156 2.2592 H 1 UNK 0.0655 111 H16 9.5851 -11.6673 1.8923 H 1 UNK 0.0621 112 H17 7.4674 -7.8123 -0.7617 H 1 UNK 0.1495 113 H18 4.9911 -8.0842 -0.8275 H 1 UNK 0.0598 114 H19 4.0176 -9.2075 1.6796 H 1 UNK 0.1495 115 H20 1.5668 -8.9507 1.8788 H 1 UNK 0.0595 116 H21 0.3640 -8.3405 -0.6060 H 1 UNK 0.1495 117 H22 1.0291 -11.2435 1.4913 H 1 UNK 0.0292 118 H23 2.7375 -11.0639 1.1434 H 1 UNK 0.0292 119 H24 2.4249 -11.7644 -0.9690 H 1 UNK 0.0359 120 H25 1.2128 -10.5311 -1.2314 H 1 UNK 0.0359 121 H26 -0.9590 -11.0733 0.0613 H 1 UNK 0.1449 122 H27 -1.5210 -12.6663 -0.1712 H 1 UNK 0.1449 123 H28 6.2466 -6.2884 0.4220 H 1 UNK 0.0348 124 H29 5.2923 -6.6969 1.8342 H 1 UNK 0.0348 125 H30 11.7318 -6.5694 -0.7069 H 1 UNK 0.0614 126 H31 13.5885 -7.7516 1.3654 H 1 UNK 0.0255 127 H32 11.8674 -7.5235 1.5630 H 1 UNK 0.0255 128 H33 12.9206 -6.1376 1.4101 H 1 UNK 0.0255 129 H34 14.5103 -7.2019 -0.8263 H 1 UNK 0.2099 130 H35 20.3267 -6.6283 0.6202 H 1 UNK 0.1495 131 H36 19.1108 -4.5395 -1.0252 H 1 UNK 0.0595 132 H37 18.6236 -3.3033 1.2251 H 1 UNK 0.0296 133 H38 18.4281 -4.9368 1.8333 H 1 UNK 0.0296 134 H39 17.0567 -4.5656 -0.7009 H 1 UNK 0.0377 135 H40 16.4775 -3.4513 0.5028 H 1 UNK 0.0377 136 H41 15.4863 -5.7345 3.4768 H 1 UNK 0.0340 137 H42 15.4907 -4.1143 2.8227 H 1 UNK 0.0340 138 H43 17.0006 -4.9066 3.2041 H 1 UNK 0.0340 139 H44 21.6045 -5.2434 -1.3387 H 1 UNK 0.1495 140 H45 23.4011 -4.3039 0.6498 H 1 UNK 0.0598 141 H46 23.9382 -4.6092 -2.3082 H 1 UNK 0.0348 142 H47 23.9730 -5.9400 -1.1631 H 1 UNK 0.0348 143 H48 25.0300 -2.5521 0.3148 H 1 UNK 0.1495 144 H49 24.1769 -0.3387 -1.3535 H 1 UNK 0.0598 145 H50 24.0636 0.1670 1.5910 H 1 UNK 0.0336 146 H51 22.6453 -0.3385 0.7033 H 1 UNK 0.0336 147 H52 26.4448 -1.4346 -1.7863 H 1 UNK 0.1450 148 H53 27.7492 -0.6087 -1.0624 H 1 UNK 0.1450 149 H54 22.0316 1.0579 -1.3894 H 1 UNK 0.0620 150 H55 21.7107 3.3357 -2.1705 H 1 UNK 0.0618 151 H56 22.8844 5.1678 -1.0899 H 1 UNK 0.0618 152 H57 24.3782 4.7219 0.7733 H 1 UNK 0.0618 153 H58 24.6927 2.4455 1.5608 H 1 UNK 0.0620 154 H59 -3.5549 -9.1329 1.5824 H 1 UNK 0.1494 155 H60 -1.0876 -9.7808 -1.5471 H 1 UNK 0.0292 156 H61 -2.2004 -8.5635 -2.0740 H 1 UNK 0.0292 157 H62 -2.7372 -11.3802 -1.5420 H 1 UNK 0.0359 158 H63 -3.8060 -10.2673 -2.2624 H 1 UNK 0.0359 159 H64 19.6852 -7.4348 3.6469 H 1 UNK 0.0810 160 H65 21.9872 -6.4079 3.8063 H 1 UNK 0.1653 161 H66 24.3045 -6.3333 2.2746 H 1 UNK 0.0638 162 H67 25.2179 -7.2103 0.1844 H 1 UNK 0.0618 163 H68 23.8642 -8.5551 -1.2919 H 1 UNK 0.0618 164 H69 21.5620 -9.1331 -0.7006 H 1 UNK 0.0624 @BOND 1 28 1 1 2 2 82 1 3 3 2 1 4 3 47 1 5 4 3 1 6 5 4 am 7 6 5 1 8 7 6 1 9 8 7 am 10 9 8 1 11 10 9 1 12 11 10 am 13 12 11 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 18 17 ar 20 14 19 ar 21 19 18 ar 22 17 20 1 23 20 91 1 24 21 12 1 25 22 21 am 26 23 22 1 27 23 36 1 28 24 23 1 29 25 24 am 30 26 25 1 31 26 30 1 32 27 26 1 33 28 27 am 34 28 29 2 35 30 31 1 36 31 32 1 37 32 33 am 38 32 34 2 39 25 35 2 40 36 37 1 41 37 38 ar 42 37 39 ar 43 22 40 2 44 11 41 2 45 9 42 1 46 42 43 1 47 42 44 1 48 8 45 2 49 5 46 2 50 47 48 am 51 47 49 2 52 48 50 1 53 50 51 1 54 51 52 1 55 52 53 1 56 53 54 1 57 50 55 1 58 55 56 am 59 56 57 1 60 57 62 1 61 57 58 1 62 58 59 1 63 59 60 ar 64 59 61 ar 65 55 63 2 66 62 64 2 67 62 65 am 68 65 66 1 69 66 67 1 70 66 68 1 71 68 69 2 72 68 70 am 73 67 71 1 74 71 72 ar 75 72 73 ar 76 73 74 ar 77 74 75 ar 78 71 76 ar 79 76 75 ar 80 1 77 1 81 1 78 1 82 77 79 am 83 79 81 2 84 78 80 1 85 80 79 1 86 82 83 ar 87 83 84 ar 88 84 85 ar 89 85 86 ar 90 86 87 ar 91 87 88 ar 92 82 89 ar 93 89 85 ar 94 88 90 ar 95 90 89 ar 96 91 92 1 97 91 93 2 98 91 94 2 99 1 95 1 100 2 96 1 101 2 97 1 102 3 98 1 103 4 99 1 104 6 100 1 105 6 101 1 106 7 102 1 107 9 103 1 108 10 104 1 109 12 105 1 110 13 106 1 111 13 107 1 112 15 108 1 113 16 109 1 114 18 110 1 115 19 111 1 116 21 112 1 117 23 113 1 118 24 114 1 119 26 115 1 120 27 116 1 121 30 117 1 122 30 118 1 123 31 119 1 124 31 120 1 125 33 121 1 126 33 122 1 127 36 123 1 128 36 124 1 129 42 125 1 130 43 126 1 131 43 127 1 132 43 128 1 133 44 129 1 134 48 130 1 135 50 131 1 136 51 132 1 137 51 133 1 138 52 134 1 139 52 135 1 140 54 136 1 141 54 137 1 142 54 138 1 143 56 139 1 144 57 140 1 145 58 141 1 146 58 142 1 147 65 143 1 148 66 144 1 149 67 145 1 150 67 146 1 151 70 147 1 152 70 148 1 153 72 149 1 154 73 150 1 155 74 151 1 156 75 152 1 157 76 153 1 158 77 154 1 159 78 155 1 160 78 156 1 161 80 157 1 162 80 158 1 163 83 159 1 164 84 160 1 165 86 161 1 166 87 162 1 167 88 163 1 168 90 164 1