@MOLECULE FDBD01507 178 185 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0308 -4.5223 -0.9593 C.ar 1 UNK 0.0029 2 C1 -1.1236 -5.3502 -0.7446 C.ar 1 UNK 0.0467 3 C2 0.0843 -3.7295 -2.1015 C.ar 1 UNK -0.0523 4 C3 -2.1690 -5.4298 -1.6647 C.ar 1 UNK -0.0378 5 C4 -0.9735 -3.7837 -3.0159 C.ar 1 UNK -0.0611 6 C5 -2.0814 -4.6147 -2.7993 C.ar 1 UNK -0.0598 7 C6 0.8105 -4.6744 0.1393 C.ar 1 UNK -0.0201 8 C7 0.2193 -5.6032 1.0006 C.ar 1 UNK 0.0060 9 N -0.9458 -5.9801 0.4308 N.ar 1 UNK -0.3604 10 C8 2.1354 -3.9529 0.3634 C.3 1 UNK 0.0013 11 C9 5.1220 0.4600 0.1273 C.2 1 UNK 0.2340 12 C10 5.1074 -0.9948 -0.2455 C.3 1 UNK 0.0996 13 O 4.1872 0.9604 0.7322 O.2 1 UNK -0.2738 14 N1 3.7882 -1.6025 -0.1673 N.am 1 UNK -0.3025 15 O1 3.7252 -1.5490 2.1034 O.2 1 UNK -0.2738 16 C11 3.2260 -1.8556 1.0327 C.2 1 UNK 0.2343 17 C12 1.9061 -2.5696 1.0075 C.3 1 UNK 0.1034 18 N2 0.9645 -1.7926 0.2211 N.am 1 UNK -0.3022 19 C13 -0.3570 -1.9063 0.4659 C.2 1 UNK 0.2343 20 C14 -1.2895 -1.1347 -0.4271 C.3 1 UNK 0.1034 21 O2 -0.8220 -2.6037 1.3535 O.2 1 UNK -0.2738 22 C15 -0.5943 -0.6711 -1.7219 C.3 1 UNK -0.0007 23 N3 -2.4291 -1.9579 -0.7880 N.am 1 UNK -0.3021 24 C16 0.2417 0.5687 -1.4239 C.ar 1 UNK -0.0449 25 C17 -0.3664 1.6968 -0.8678 C.ar 1 UNK -0.0551 26 C18 1.6113 0.5761 -1.7019 C.ar 1 UNK -0.0551 27 C19 0.3971 2.8292 -0.5758 C.ar 1 UNK -0.0199 28 C20 2.3726 1.7133 -1.4208 C.ar 1 UNK -0.0199 29 C21 1.7665 2.8359 -0.8504 C.ar 1 UNK 0.1169 30 O3 2.5244 3.9619 -0.5560 O.3 1 UNK -0.5068 31 C22 -3.5445 -1.8867 -0.0373 C.2 1 UNK 0.2362 32 C23 -4.6980 -2.7393 -0.4819 C.3 1 UNK 0.1226 33 N4 -5.9435 -2.2524 0.0861 N.am 1 UNK -0.3006 34 C24 -4.4425 -4.2058 -0.0890 C.3 1 UNK 0.0711 35 O4 -3.6520 -1.1737 0.9477 O.2 1 UNK -0.2737 36 C25 -7.0989 -2.4823 -0.5678 C.2 1 UNK 0.2343 37 C26 -8.3462 -1.9187 0.0491 C.3 1 UNK 0.1034 38 C27 -8.5827 -2.5485 1.4349 C.3 1 UNK 0.0013 39 C28 -9.0551 -3.9844 1.2435 C.ar 1 UNK -0.0201 40 O5 -7.1782 -3.1068 -1.6133 O.2 1 UNK -0.2738 41 C29 -10.3646 -4.3951 0.9790 C.ar 1 UNK 0.0060 42 N5 -10.3385 -5.7410 0.8694 N.ar 1 UNK -0.3604 43 C30 -8.2570 -5.1233 1.2972 C.ar 1 UNK 0.0029 44 C31 -9.0893 -6.2069 1.0522 C.ar 1 UNK 0.0467 45 C32 -6.3906 -6.5834 1.5118 C.ar 1 UNK -0.0611 46 C33 -7.2254 -7.6789 1.2532 C.ar 1 UNK -0.0598 47 C34 -6.8920 -5.2769 1.5384 C.ar 1 UNK -0.0523 48 C35 -8.5963 -7.5117 1.0244 C.ar 1 UNK -0.0378 49 N6 -8.2329 -0.4745 0.1514 N.am 1 UNK -0.3022 50 C36 -9.3069 0.2422 0.5386 C.2 1 UNK 0.2343 51 C37 -9.1208 1.7319 0.6094 C.3 1 UNK 0.1048 52 O6 -10.3853 -0.2553 0.8226 O.2 1 UNK -0.2738 53 C38 -7.9423 2.0729 1.5420 C.3 1 UNK 0.0160 54 C39 -7.6330 3.5616 1.4353 C.ar 1 UNK 0.0375 55 N7 -8.1953 4.5058 2.2075 N.ar 1 UNK -0.3481 56 C40 -6.7548 4.1789 0.5471 C.ar 1 UNK 0.0485 57 C41 -7.7321 5.7160 1.8443 C.ar 1 UNK 0.0935 58 N8 -6.8625 5.4900 0.8387 N.ar 1 UNK -0.2440 59 N9 -10.3285 2.3778 1.0966 N.am 1 UNK -0.3021 60 C42 -10.6968 3.5743 0.5953 C.2 1 UNK 0.2340 61 O7 -11.6876 4.1588 1.0025 O.2 1 UNK -0.2738 62 C43 -9.8534 4.1912 -0.4899 C.3 1 UNK 0.0998 63 C44 -10.2261 5.6683 -0.7480 C.3 1 UNK -0.0177 64 C45 -10.8383 5.7404 -2.1627 C.3 1 UNK 0.0261 65 C46 -10.6844 4.3396 -2.6724 C.2 1 UNK 0.2137 66 N10 -10.1457 3.5332 -1.7462 N.am 1 UNK -0.3040 67 O8 -11.0154 4.0040 -3.7974 O.2 1 UNK -0.2758 68 C47 6.1725 -1.7720 0.5537 C.3 1 UNK -0.0236 69 C48 6.1719 -3.2561 0.1409 C.3 1 UNK -0.0446 70 C49 7.1355 -4.0391 1.0511 C.3 1 UNK -0.0626 71 C50 6.6279 -3.3928 -1.3236 C.3 1 UNK -0.0626 72 N11 6.2205 1.1376 -0.2584 N.am 1 UNK -0.3025 73 C51 6.3273 2.5550 0.0360 C.3 1 UNK 0.0997 74 C52 7.7411 3.0147 -0.1964 C.2 1 UNK 0.2365 75 N12 8.2689 3.9199 0.6555 N.am 1 UNK -0.2884 76 O9 8.3646 2.5536 -1.1391 O.2 1 UNK -0.2735 77 C53 5.3570 3.3522 -0.8579 C.3 1 UNK -0.0231 78 C54 5.3620 4.8432 -0.4701 C.3 1 UNK -0.0201 79 C55 6.2445 5.6245 -1.4605 C.3 1 UNK 0.0646 80 N13 7.3967 6.1678 -0.7662 N.pl3 1 UNK -0.2787 81 C56 7.4972 7.4431 -0.5282 C.cat 1 UNK 0.3410 82 N14 6.5659 8.2723 -0.8984 N.pl3 1 UNK -0.2919 83 N15 8.5106 7.8811 0.0694 N.pl3 1 UNK -0.2919 84 C57 7.4929 4.4293 1.7661 C.3 1 UNK 0.0156 85 C58 8.4325 5.4938 2.3654 C.3 1 UNK -0.0350 86 C59 9.6215 4.4013 0.4634 C.3 1 UNK 0.1023 87 C60 9.7156 5.5338 1.5048 C.3 1 UNK -0.0243 88 O10 10.2707 2.2428 1.1910 O.2 1 UNK -0.2738 89 C61 12.9584 2.7053 0.9245 C.3 1 UNK 0.0879 90 C62 10.6338 3.3404 0.7982 C.2 1 UNK 0.2340 91 N16 11.9265 3.6838 0.6331 N.am 1 UNK -0.3052 92 C63 13.0734 1.7418 -0.2207 C.2 1 UNK 0.2277 93 N17 12.3608 0.6045 -0.1374 N.am 1 UNK -0.3280 94 O11 13.7927 2.0066 -1.1696 O.2 1 UNK -0.2743 95 O12 -5.1953 -5.0668 -0.9468 O.3 1 UNK -0.3927 96 H 0.9098 -3.1319 -2.2642 H 1 UNK 0.0624 97 H1 -2.9713 -6.0615 -1.5156 H 1 UNK 0.0638 98 H2 -0.9373 -3.2004 -3.8665 H 1 UNK 0.0618 99 H3 -2.8479 -4.6258 -3.4902 H 1 UNK 0.0618 100 H4 0.6002 -5.9370 1.8998 H 1 UNK 0.0810 101 H5 -1.5775 -6.6263 0.8215 H 1 UNK 0.1653 102 H6 2.6278 -3.8240 -0.5778 H 1 UNK 0.0337 103 H7 2.7384 -4.5416 1.0227 H 1 UNK 0.0337 104 H8 5.3681 -1.0539 -1.2816 H 1 UNK 0.0594 105 H9 3.3036 -1.8301 -0.9935 H 1 UNK 0.1495 106 H10 1.5087 -2.6893 1.9937 H 1 UNK 0.0598 107 H11 1.2881 -1.1877 -0.4850 H 1 UNK 0.1495 108 H12 -1.6060 -0.2720 0.1211 H 1 UNK 0.0598 109 H13 -1.3322 -0.4365 -2.4604 H 1 UNK 0.0336 110 H14 0.0379 -1.4517 -2.0906 H 1 UNK 0.0336 111 H15 -2.3872 -2.5575 -1.5677 H 1 UNK 0.1495 112 H16 -1.3798 1.6934 -0.6728 H 1 UNK 0.0621 113 H17 2.0595 -0.2571 -2.1141 H 1 UNK 0.0621 114 H18 -0.0500 3.6600 -0.1576 H 1 UNK 0.0654 115 H19 3.3822 1.7243 -1.6343 H 1 UNK 0.0654 116 H20 2.1170 4.7140 -0.1736 H 1 UNK 0.2921 117 H21 -4.7848 -2.6832 -1.5469 H 1 UNK 0.0618 118 H22 -5.9432 -1.7603 0.9388 H 1 UNK 0.1496 119 H23 -4.7440 -4.3609 0.9258 H 1 UNK 0.0580 120 H24 -3.4001 -4.4255 -0.1888 H 1 UNK 0.0580 121 H25 -9.1854 -2.1523 -0.5722 H 1 UNK 0.0598 122 H26 -9.3289 -1.9909 1.9614 H 1 UNK 0.0337 123 H27 -7.6752 -2.5353 2.0016 H 1 UNK 0.0337 124 H28 -11.1928 -3.7865 0.8854 H 1 UNK 0.0810 125 H29 -11.1245 -6.3033 0.6818 H 1 UNK 0.1653 126 H30 -5.3861 -6.7432 1.6861 H 1 UNK 0.0618 127 H31 -6.8213 -8.6282 1.2310 H 1 UNK 0.0618 128 H32 -6.2813 -4.4667 1.7273 H 1 UNK 0.0624 129 H33 -9.2147 -8.3178 0.8432 H 1 UNK 0.0638 130 H34 -7.3828 -0.0248 -0.0593 H 1 UNK 0.1495 131 H35 -8.9112 2.0912 -0.3764 H 1 UNK 0.0598 132 H36 -7.0816 1.5069 1.2526 H 1 UNK 0.0351 133 H37 -8.2013 1.8311 2.5516 H 1 UNK 0.0351 134 H38 -8.8455 4.3385 2.9276 H 1 UNK 0.1665 135 H39 -6.1592 3.7345 -0.1690 H 1 UNK 0.0848 136 H40 -7.9893 6.6288 2.2514 H 1 UNK 0.1027 137 H41 -10.8757 1.9432 1.7901 H 1 UNK 0.1495 138 H42 -8.8363 4.0978 -0.1711 H 1 UNK 0.0595 139 H43 -9.3515 6.2824 -0.6947 H 1 UNK 0.0292 140 H44 -10.9204 6.0201 -0.0138 H 1 UNK 0.0292 141 H45 -10.3034 6.4337 -2.7777 H 1 UNK 0.0359 142 H46 -11.8533 6.0792 -2.1646 H 1 UNK 0.0359 143 H47 -9.9650 2.5787 -1.9062 H 1 UNK 0.1494 144 H48 5.9551 -1.6960 1.5986 H 1 UNK 0.0290 145 H49 7.1358 -1.3537 0.3488 H 1 UNK 0.0290 146 H50 5.1816 -3.6491 0.2395 H 1 UNK 0.0296 147 H51 8.1240 -3.6425 0.9490 H 1 UNK 0.0232 148 H52 7.1342 -5.0710 0.7681 H 1 UNK 0.0232 149 H53 6.8180 -3.9480 2.0688 H 1 UNK 0.0232 150 H54 7.6182 -3.0009 -1.4269 H 1 UNK 0.0232 151 H55 5.9605 -2.8471 -1.9574 H 1 UNK 0.0232 152 H56 6.6219 -4.4254 -1.6041 H 1 UNK 0.0232 153 H57 6.9459 0.6747 -0.7367 H 1 UNK 0.1495 154 H58 6.0687 2.7231 1.0606 H 1 UNK 0.0594 155 H59 4.3680 2.9614 -0.7391 H 1 UNK 0.0289 156 H60 5.6720 3.2599 -1.8763 H 1 UNK 0.0289 157 H61 5.7523 4.9535 0.5201 H 1 UNK 0.0296 158 H62 4.3630 5.2250 -0.5025 H 1 UNK 0.0296 159 H63 5.6769 6.4247 -1.8877 H 1 UNK 0.0655 160 H64 6.5763 4.9653 -2.2353 H 1 UNK 0.0655 161 H65 8.1140 5.5619 -0.4704 H 1 UNK 0.2578 162 H66 5.7675 7.9383 -1.3676 H 1 UNK 0.2545 163 H67 6.6594 9.2339 -0.7094 H 1 UNK 0.2545 164 H68 9.2208 7.2613 0.3535 H 1 UNK 0.2545 165 H69 8.5952 8.8444 0.2540 H 1 UNK 0.2545 166 H70 7.2798 3.6574 2.4758 H 1 UNK 0.0465 167 H71 6.5374 4.8155 1.4786 H 1 UNK 0.0465 168 H72 8.6791 5.2347 3.3738 H 1 UNK 0.0281 169 H73 7.9561 6.4519 2.3688 H 1 UNK 0.0281 170 H74 9.8170 4.6979 -0.5459 H 1 UNK 0.0597 171 H75 10.5747 5.3868 2.1255 H 1 UNK 0.0288 172 H76 9.8089 6.4819 1.0177 H 1 UNK 0.0288 173 H77 13.8940 3.2050 1.0653 H 1 UNK 0.0558 174 H78 12.7014 2.1710 1.8152 H 1 UNK 0.0558 175 H79 12.1675 4.5853 0.3194 H 1 UNK 0.1492 176 H80 11.7938 0.4354 0.6494 H 1 UNK 0.1450 177 H81 12.4061 -0.0591 -0.8633 H 1 UNK 0.1450 178 H82 -6.1403 -4.8676 -0.8563 H 1 UNK 0.2095 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 3 5 ar 5 4 6 ar 6 5 6 ar 7 7 1 ar 8 10 7 1 9 7 8 ar 10 9 2 ar 11 8 9 ar 12 72 11 am 13 11 12 1 14 12 68 1 15 11 13 2 16 12 14 1 17 14 16 am 18 16 15 2 19 17 10 1 20 16 17 1 21 17 18 1 22 18 19 am 23 19 21 2 24 19 20 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 31 am 29 24 25 ar 30 24 26 ar 31 25 27 ar 32 26 28 ar 33 27 29 ar 34 28 29 ar 35 29 30 1 36 31 35 2 37 31 32 1 38 32 33 1 39 32 34 1 40 33 36 am 41 34 95 1 42 36 40 2 43 36 37 1 44 37 38 1 45 37 49 1 46 38 39 1 47 39 41 ar 48 41 42 ar 49 39 43 ar 50 43 47 ar 51 44 42 ar 52 43 44 ar 53 44 48 ar 54 45 46 ar 55 47 45 ar 56 48 46 ar 57 49 50 am 58 50 52 2 59 50 51 1 60 51 53 1 61 53 54 1 62 54 55 ar 63 54 56 ar 64 55 57 ar 65 56 58 ar 66 58 57 ar 67 51 59 1 68 59 60 am 69 60 61 2 70 60 62 1 71 62 63 1 72 63 64 1 73 65 64 1 74 65 67 2 75 62 66 1 76 66 65 am 77 68 69 1 78 69 70 1 79 69 71 1 80 73 72 1 81 74 73 1 82 73 77 1 83 75 74 am 84 74 76 2 85 75 84 1 86 77 78 1 87 78 79 1 88 79 80 1 89 80 81 1 90 81 82 1 91 81 83 2 92 85 84 1 93 86 75 1 94 90 86 1 95 87 85 1 96 86 87 1 97 89 92 1 98 90 88 2 99 91 89 1 100 91 90 am 101 92 93 am 102 92 94 2 103 3 96 1 104 4 97 1 105 5 98 1 106 6 99 1 107 8 100 1 108 9 101 1 109 10 102 1 110 10 103 1 111 12 104 1 112 14 105 1 113 17 106 1 114 18 107 1 115 20 108 1 116 22 109 1 117 22 110 1 118 23 111 1 119 25 112 1 120 26 113 1 121 27 114 1 122 28 115 1 123 30 116 1 124 32 117 1 125 33 118 1 126 34 119 1 127 34 120 1 128 37 121 1 129 38 122 1 130 38 123 1 131 41 124 1 132 42 125 1 133 45 126 1 134 46 127 1 135 47 128 1 136 48 129 1 137 49 130 1 138 51 131 1 139 53 132 1 140 53 133 1 141 55 134 1 142 56 135 1 143 57 136 1 144 59 137 1 145 62 138 1 146 63 139 1 147 63 140 1 148 64 141 1 149 64 142 1 150 66 143 1 151 68 144 1 152 68 145 1 153 69 146 1 154 70 147 1 155 70 148 1 156 70 149 1 157 71 150 1 158 71 151 1 159 71 152 1 160 72 153 1 161 73 154 1 162 77 155 1 163 77 156 1 164 78 157 1 165 78 158 1 166 79 159 1 167 79 160 1 168 80 161 1 169 82 162 1 170 82 163 1 171 83 164 1 172 83 165 1 173 84 166 1 174 84 167 1 175 85 168 1 176 85 169 1 177 86 170 1 178 87 171 1 179 87 172 1 180 89 173 1 181 89 174 1 182 91 175 1 183 93 176 1 184 93 177 1 185 95 178 1