@MOLECULE FDBD01484 197 202 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.8518 -0.3139 -2.3439 C.3 1 UNK -0.0454 2 C1 0.9161 -7.2338 -0.3508 C.3 1 UNK -0.0626 3 C2 -0.9840 -7.9986 1.0980 C.3 1 UNK -0.0626 4 C3 7.5858 -0.6596 -1.5386 C.3 1 UNK 0.0403 5 C4 -4.5048 -11.2518 0.5750 C.ar 1 UNK -0.0617 6 C5 -3.9052 -10.1156 1.1250 C.ar 1 UNK -0.0613 7 C6 -5.3014 -11.1384 -0.5673 C.ar 1 UNK -0.0613 8 C7 4.8326 8.3695 -0.9503 C.ar 1 UNK -0.0611 9 C8 4.8713 9.7323 -1.2764 C.ar 1 UNK -0.0598 10 C9 5.2042 -7.0512 -1.6404 C.3 1 UNK -0.0198 11 C10 8.7384 -5.7651 -0.1067 C.3 1 UNK -0.0350 12 C11 -4.1083 -8.8642 0.5374 C.ar 1 UNK -0.0526 13 C12 -5.4958 -9.8884 -1.1606 C.ar 1 UNK -0.0526 14 C13 3.6927 7.7900 -0.3820 C.ar 1 UNK -0.0523 15 C14 3.7719 10.5675 -1.0466 C.ar 1 UNK -0.0378 16 C15 4.0901 -6.2432 -0.9461 C.3 1 UNK -0.0190 17 C16 8.9417 -4.2937 0.3146 C.3 1 UNK -0.0242 18 C17 -5.9706 -0.0384 -1.6596 C.ar 1 UNK -0.0550 19 C18 -5.9929 1.2227 0.4062 C.ar 1 UNK -0.0550 20 C19 -7.3121 -0.3768 -1.4690 C.ar 1 UNK -0.0199 21 C20 -7.3363 0.8854 0.5971 C.ar 1 UNK -0.0199 22 C21 -6.8231 7.0860 -0.5988 C.3 1 UNK -0.0134 23 C22 -8.1821 7.6511 -1.0362 C.3 1 UNK 0.0254 24 C23 5.1755 -8.5063 -1.1383 C.3 1 UNK 0.0647 25 C24 7.2501 -6.1077 0.0969 C.3 1 UNK 0.0156 26 C25 0.5221 -6.1472 1.9052 C.3 1 UNK -0.0195 27 C26 -3.8181 1.0502 -0.8940 C.3 1 UNK 0.0035 28 C27 0.8634 7.0354 0.9151 C.3 1 UNK 0.0055 29 C28 -2.5596 9.8091 0.9952 C.3 1 UNK 0.0222 30 C29 -1.9710 -3.5512 -0.8848 C.3 1 UNK 0.0245 31 C30 0.6480 9.5926 0.4127 C.ar 1 UNK 0.0060 32 C31 -3.6586 12.1257 1.5061 C.ar 1 UNK 0.0243 33 C32 -5.1127 -7.3956 -1.2766 C.3 1 UNK 0.1773 34 C33 -3.8964 -5.3147 -0.9031 C.ar 1 UNK 0.1922 35 C34 0.7870 1.9244 -0.6977 C.3 1 UNK 0.0752 36 C35 -2.6586 13.2997 -0.1092 C.ar 1 UNK 0.0936 37 C36 -2.7106 -7.0523 -1.6897 C.ar 1 UNK 0.2458 38 C37 -0.1465 -6.7794 0.6679 C.3 1 UNK -0.0443 39 C38 -5.3030 0.7388 -0.7079 C.ar 1 UNK -0.0446 40 C39 -4.8970 -8.7519 -0.6111 C.ar 1 UNK 0.0172 41 C40 1.3555 8.3866 0.4051 C.ar 1 UNK -0.0199 42 C41 -2.8059 11.2988 0.7765 C.ar 1 UNK 0.0613 43 C42 -2.5731 -4.9340 -1.1172 C.ar 1 UNK 0.0869 44 C43 -7.9920 0.0775 -0.3348 C.ar 1 UNK 0.1169 45 C44 2.6075 8.6356 -0.1485 C.ar 1 UNK 0.0029 46 C45 2.6423 9.9852 -0.4708 C.ar 1 UNK 0.0467 47 C46 -6.4140 7.9586 0.6019 C.3 1 UNK 0.1294 48 C47 4.4058 -5.8786 0.5286 C.3 1 UNK 0.1302 49 C48 1.0695 -4.7340 1.5929 C.3 1 UNK 0.1292 50 C49 -2.9513 0.4590 0.2471 C.3 1 UNK 0.1329 51 C50 -0.2653 6.4581 0.0358 C.3 1 UNK 0.1330 52 C51 -2.9702 8.9582 -0.2301 C.3 1 UNK 0.1344 53 C52 -2.0924 -3.1158 0.5956 C.3 1 UNK 0.1344 54 C53 -0.0901 2.7790 0.2418 C.3 1 UNK 0.1518 55 C54 7.5465 -3.6776 0.5346 C.3 1 UNK 0.1013 56 C55 -8.4422 8.6718 0.0296 C.2 1 UNK 0.1832 57 C56 -5.1907 8.7578 0.2477 C.2 1 UNK 0.2086 58 C57 2.3517 -4.9016 0.8208 C.2 1 UNK 0.2086 59 C58 -2.9322 -1.0464 0.1447 C.2 1 UNK 0.2089 60 C59 -0.4230 5.0317 0.4969 C.2 1 UNK 0.2090 61 C60 -1.7777 8.0920 -0.5385 C.2 1 UNK 0.2090 62 C61 -1.0007 -3.7969 1.3802 C.2 1 UNK 0.2090 63 C62 -1.4879 2.2142 0.2467 C.2 1 UNK 0.2109 64 C63 7.2735 -2.6550 -0.5357 C.2 1 UNK 0.2037 65 C64 5.3356 -4.6903 0.6472 C.2 1 UNK 0.2408 66 C65 7.2479 -9.4028 -0.3326 C.cat 1 UNK 0.3762 67 N 6.8882 -9.1721 0.8485 N.pl3 1 UNK -0.1298 68 N1 8.4076 -9.9470 -0.5528 N.pl3 1 UNK -0.2893 69 N2 -3.5301 13.3318 0.9192 N.ar 1 UNK -0.3506 70 N3 7.9343 -1.5655 -0.4692 N.2 1 UNK -0.2535 71 N4 6.4807 -9.1070 -1.3416 N.pl3 1 UNK -0.2761 72 N5 1.4588 10.5269 -0.1295 N.ar 1 UNK -0.3604 73 N6 -2.2149 12.0319 -0.1824 N.ar 1 UNK -0.2408 74 N7 -1.8871 -5.9931 -1.5797 N.ar 1 UNK -0.3069 75 N8 -7.5232 8.8389 0.8919 N.2 1 UNK -0.2419 76 N9 3.2076 -5.7028 1.3316 N.2 1 UNK -0.2402 77 N10 0.1211 -3.9771 0.7935 N.2 1 UNK -0.2401 78 N11 -1.5827 0.9394 0.1971 N.2 1 UNK -0.2397 79 N12 -1.4767 7.2073 0.3359 N.2 1 UNK -0.2397 80 N13 -4.0984 8.1087 0.1037 N.2 1 UNK -0.2397 81 N14 -1.9822 -1.6733 0.7302 N.2 1 UNK -0.2397 82 N15 -0.0248 4.1217 -0.3089 N.2 1 UNK -0.2377 83 N16 -3.9152 -6.6077 -1.2777 N.ar 1 UNK -0.1832 84 N17 6.6661 -4.8254 0.4259 N.am 1 UNK -0.2881 85 O 2.1284 2.4231 -0.7230 O.3 1 UNK -0.3924 86 O1 -9.3223 -0.2746 -0.1356 O.3 1 UNK -0.5068 87 O2 -9.5118 9.3251 0.0694 O.2 1 UNK -0.4956 88 O3 -5.3056 10.0162 0.1125 O.2 1 UNK -0.4942 89 O4 2.5060 -4.2653 -0.2576 O.2 1 UNK -0.4942 90 O5 -3.8638 -1.6348 -0.5148 O.2 1 UNK -0.4942 91 O6 -0.9219 4.8109 1.6490 O.2 1 UNK -0.4942 92 O7 -1.1398 8.3066 -1.6258 O.2 1 UNK -0.4942 93 O8 -1.2486 -4.1743 2.5789 O.2 1 UNK -0.4942 94 O9 -2.4805 3.0106 0.3064 O.2 1 UNK -0.4941 95 O10 6.4187 -2.9099 -1.4387 O.2 1 UNK -0.4944 96 O11 4.8529 -3.6117 0.9548 O.2 1 UNK -0.2732 97 C66 18.7223 1.7802 -0.6482 C.3 1 UNK -0.0252 98 C67 18.8647 0.6725 0.3546 C.2 1 UNK 0.0387 99 O12 19.3298 -0.4290 -0.0429 O.co2 1 UNK -0.5501 100 O13 18.5118 0.9009 1.5424 O.co2 1 UNK -0.5501 101 C68 -0.1408 -20.2120 0.1007 C.3 1 UNK -0.0252 102 C69 -0.8575 -21.5290 0.0315 C.2 1 UNK 0.0387 103 O14 -0.1627 -22.5796 -0.0021 O.co2 1 UNK -0.5501 104 O15 -2.1173 -21.5165 0.0107 O.co2 1 UNK -0.5501 105 H 8.5975 0.3573 -3.1374 H 1 UNK 0.0247 106 H1 9.2691 -1.2096 -2.7544 H 1 UNK 0.0247 107 H2 9.5686 0.1508 -1.6995 H 1 UNK 0.0247 108 H3 0.4326 -7.6689 -1.2004 H 1 UNK 0.0232 109 H4 1.5590 -7.9584 0.1036 H 1 UNK 0.0232 110 H5 1.4947 -6.3897 -0.6632 H 1 UNK 0.0232 111 H6 -1.4466 -8.4350 0.2375 H 1 UNK 0.0232 112 H7 -1.7389 -7.6868 1.7892 H 1 UNK 0.0232 113 H8 -0.3482 -8.7208 1.5661 H 1 UNK 0.0232 114 H9 6.8686 -1.1249 -2.1820 H 1 UNK 0.0506 115 H10 7.1658 0.2350 -1.1286 H 1 UNK 0.0506 116 H11 -4.3592 -12.1750 1.0127 H 1 UNK 0.0618 117 H12 -3.3123 -10.2008 1.9653 H 1 UNK 0.0618 118 H13 -5.7458 -11.9771 -0.9724 H 1 UNK 0.0618 119 H14 5.6611 7.7820 -1.1330 H 1 UNK 0.0618 120 H15 5.7279 10.1279 -1.6945 H 1 UNK 0.0618 121 H16 6.1546 -6.6149 -1.4139 H 1 UNK 0.0296 122 H17 5.0470 -7.0370 -2.6987 H 1 UNK 0.0296 123 H18 9.3460 -6.4050 0.4985 H 1 UNK 0.0281 124 H19 9.0192 -5.9049 -1.1297 H 1 UNK 0.0281 125 H20 -3.6762 -8.0233 0.9512 H 1 UNK 0.0622 126 H21 -6.0823 -9.8045 -2.0056 H 1 UNK 0.0622 127 H22 3.6564 6.7858 -0.1469 H 1 UNK 0.0624 128 H23 3.7958 11.5696 -1.2922 H 1 UNK 0.0638 129 H24 3.1911 -6.8232 -0.9650 H 1 UNK 0.0291 130 H25 3.9946 -5.3214 -1.4810 H 1 UNK 0.0291 131 H26 9.4588 -3.7612 -0.4561 H 1 UNK 0.0288 132 H27 9.5248 -4.2353 1.2099 H 1 UNK 0.0288 133 H28 -5.4718 -0.3620 -2.5031 H 1 UNK 0.0621 134 H29 -5.5111 1.8291 1.0883 H 1 UNK 0.0621 135 H30 -7.8011 -0.9616 -2.1646 H 1 UNK 0.0654 136 H31 -7.8431 1.2332 1.4261 H 1 UNK 0.0654 137 H32 -6.1064 7.1692 -1.3890 H 1 UNK 0.0295 138 H33 -6.8748 6.0469 -0.3489 H 1 UNK 0.0295 139 H34 -8.9365 6.8924 -1.0424 H 1 UNK 0.0360 140 H35 -8.1885 8.0483 -2.0297 H 1 UNK 0.0360 141 H36 4.4386 -9.0585 -1.6833 H 1 UNK 0.0655 142 H37 4.9306 -8.5225 -0.0968 H 1 UNK 0.0655 143 H38 7.1217 -6.8061 0.8973 H 1 UNK 0.0465 144 H39 6.8018 -6.5697 -0.7578 H 1 UNK 0.0465 145 H40 1.3315 -6.7719 2.2205 H 1 UNK 0.0293 146 H41 -0.2138 -6.0596 2.6770 H 1 UNK 0.0293 147 H42 -3.6878 2.1121 -0.9117 H 1 UNK 0.0339 148 H43 -3.5006 0.6050 -1.8137 H 1 UNK 0.0339 149 H44 0.4958 7.1564 1.9126 H 1 UNK 0.0339 150 H45 1.6865 6.3524 0.8844 H 1 UNK 0.0339 151 H46 -3.1277 9.4875 1.8430 H 1 UNK 0.0354 152 H47 -1.5102 9.6711 1.1518 H 1 UNK 0.0354 153 H48 -2.4854 -2.8414 -1.4984 H 1 UNK 0.0355 154 H49 -0.9318 -3.5932 -1.1362 H 1 UNK 0.0355 155 H50 -0.3106 9.7406 0.7652 H 1 UNK 0.0810 156 H51 -4.2523 11.8722 2.3113 H 1 UNK 0.0825 157 H52 -5.8754 -6.8661 -0.7448 H 1 UNK 0.1085 158 H53 -5.4005 -7.5655 -2.2931 H 1 UNK 0.1085 159 H54 -4.6760 -4.7421 -0.5433 H 1 UNK 0.1395 160 H55 0.3801 1.9582 -1.6867 H 1 UNK 0.0583 161 H56 0.7993 0.9168 -0.3380 H 1 UNK 0.0583 162 H57 -2.3870 14.0882 -0.7171 H 1 UNK 0.1027 163 H58 -2.4714 -8.0008 -2.0187 H 1 UNK 0.1598 164 H59 -0.7762 -6.0446 0.2113 H 1 UNK 0.0296 165 H60 -6.1839 7.3569 1.4563 H 1 UNK 0.0643 166 H61 4.9262 -6.7228 0.9304 H 1 UNK 0.0642 167 H62 1.2339 -4.2001 2.5055 H 1 UNK 0.0643 168 H63 -3.3885 0.7735 1.1717 H 1 UNK 0.0646 169 H64 -0.0661 6.5138 -1.0140 H 1 UNK 0.0646 170 H65 -3.2533 9.5759 -1.0566 H 1 UNK 0.0647 171 H66 -3.0534 -3.3997 0.9709 H 1 UNK 0.0647 172 H67 0.2350 2.7832 1.2612 H 1 UNK 0.0666 173 H68 7.4290 -3.1644 1.4661 H 1 UNK 0.0598 174 H69 7.4829 -9.4032 1.5982 H 1 UNK 0.3062 175 H70 8.9959 -10.1748 0.2030 H 1 UNK 0.2546 176 H71 8.6976 -10.1314 -1.4754 H 1 UNK 0.2546 177 H72 -4.0143 14.1394 1.2067 H 1 UNK 0.1662 178 H73 6.7908 -9.2937 -2.2571 H 1 UNK 0.2579 179 H74 1.2174 11.4728 -0.2572 H 1 UNK 0.1653 180 H75 -0.9285 -5.9941 -1.8039 H 1 UNK 0.1707 181 H76 2.1275 3.3370 -1.0481 H 1 UNK 0.2095 182 H77 -9.7621 -0.8166 -0.7607 H 1 UNK 0.2921 183 H78 -10.1727 9.1818 -0.5792 H 1 UNK 0.2934 184 H79 -6.1395 10.4262 0.2332 H 1 UNK 0.2935 185 H80 1.8293 -3.6954 -0.5662 H 1 UNK 0.2935 186 H81 -4.5376 -1.1298 -0.9258 H 1 UNK 0.2935 187 H82 -1.1930 5.5282 2.1874 H 1 UNK 0.2935 188 H83 -1.4282 8.9767 -2.2137 H 1 UNK 0.2935 189 H84 -2.0914 -4.0140 2.9557 H 1 UNK 0.2935 190 H85 -2.3373 3.9360 0.3404 H 1 UNK 0.2935 191 H86 5.9639 -3.7291 -1.4354 H 1 UNK 0.2935 192 H87 19.0594 1.4404 -1.6052 H 1 UNK 0.0289 193 H88 19.3112 2.6186 -0.3396 H 1 UNK 0.0289 194 H89 17.6948 2.0713 -0.7146 H 1 UNK 0.0289 195 H90 0.9157 -20.3810 0.1113 H 1 UNK 0.0289 196 H91 -0.4284 -19.6959 0.9928 H 1 UNK 0.0289 197 H92 -0.3988 -19.6203 -0.7526 H 1 UNK 0.0289 @BOND 1 4 1 1 2 6 5 ar 3 7 5 ar 4 8 9 ar 5 12 6 ar 6 13 7 ar 7 14 8 ar 8 15 9 ar 9 16 10 1 10 17 11 1 11 18 20 ar 12 19 21 ar 13 22 23 1 14 10 24 1 15 25 11 1 16 38 2 1 17 38 3 1 18 26 38 1 19 39 18 ar 20 39 19 ar 21 27 39 1 22 40 12 ar 23 40 13 ar 24 33 40 1 25 28 41 1 26 41 31 ar 27 29 42 1 28 42 32 ar 29 30 43 1 30 43 34 ar 31 20 44 ar 32 21 44 ar 33 45 14 ar 34 41 45 ar 35 46 15 ar 36 45 46 ar 37 47 22 1 38 57 47 1 39 48 16 1 40 48 76 1 41 49 26 1 42 49 77 1 43 50 27 1 44 50 78 1 45 51 28 1 46 51 79 1 47 52 29 1 48 52 80 1 49 53 30 1 50 53 81 1 51 54 35 1 52 54 82 1 53 55 17 1 54 55 64 1 55 56 23 1 56 57 88 1 57 58 49 1 58 58 89 1 59 59 50 1 60 59 90 1 61 60 51 1 62 60 91 1 63 61 52 1 64 61 92 1 65 62 53 1 66 62 93 1 67 63 54 1 68 63 94 1 69 65 48 1 70 66 67 2 71 66 68 1 72 32 69 ar 73 36 69 ar 74 70 4 1 75 64 70 2 76 24 71 1 77 71 66 1 78 31 72 ar 79 46 72 ar 80 73 36 ar 81 42 73 ar 82 74 37 ar 83 43 74 ar 84 47 75 1 85 75 56 2 86 76 58 2 87 77 62 2 88 78 63 2 89 79 61 2 90 80 57 2 91 81 59 2 92 82 60 2 93 83 33 1 94 34 83 ar 95 37 83 ar 96 84 25 1 97 84 55 1 98 84 65 am 99 35 85 1 100 44 86 1 101 56 87 1 102 64 95 1 103 65 96 2 104 98 97 1 105 98 99 ar 106 98 100 ar 107 102 101 1 108 102 103 ar 109 102 104 ar 110 1 105 1 111 1 106 1 112 1 107 1 113 2 108 1 114 2 109 1 115 2 110 1 116 3 111 1 117 3 112 1 118 3 113 1 119 4 114 1 120 4 115 1 121 5 116 1 122 6 117 1 123 7 118 1 124 8 119 1 125 9 120 1 126 10 121 1 127 10 122 1 128 11 123 1 129 11 124 1 130 12 125 1 131 13 126 1 132 14 127 1 133 15 128 1 134 16 129 1 135 16 130 1 136 17 131 1 137 17 132 1 138 18 133 1 139 19 134 1 140 20 135 1 141 21 136 1 142 22 137 1 143 22 138 1 144 23 139 1 145 23 140 1 146 24 141 1 147 24 142 1 148 25 143 1 149 25 144 1 150 26 145 1 151 26 146 1 152 27 147 1 153 27 148 1 154 28 149 1 155 28 150 1 156 29 151 1 157 29 152 1 158 30 153 1 159 30 154 1 160 31 155 1 161 32 156 1 162 33 157 1 163 33 158 1 164 34 159 1 165 35 160 1 166 35 161 1 167 36 162 1 168 37 163 1 169 38 164 1 170 47 165 1 171 48 166 1 172 49 167 1 173 50 168 1 174 51 169 1 175 52 170 1 176 53 171 1 177 54 172 1 178 55 173 1 179 67 174 1 180 68 175 1 181 68 176 1 182 69 177 1 183 71 178 1 184 72 179 1 185 74 180 1 186 85 181 1 187 86 182 1 188 87 183 1 189 88 184 1 190 89 185 1 191 90 186 1 192 91 187 1 193 92 188 1 194 93 189 1 195 94 190 1 196 95 191 1 197 97 192 1 198 97 193 1 199 97 194 1 200 101 195 1 201 101 196 1 202 101 197 1