16084369 -OEChem-04242421163D 73 79 0 0 0 0 0 0 0999 V2000 -5.4468 1.3033 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 1.6976 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -0.5245 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.7081 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -1.0266 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 -0.4273 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -1.1114 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -2.4742 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -1.5187 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -1.2392 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -0.5832 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 -1.4976 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -3.3785 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.8708 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -0.0374 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.1703 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.6976 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 0.2334 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -1.8996 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6237 0.4868 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 0.3002 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3596 0.8318 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 0.7215 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5141 0.7336 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1576 1.5911 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 -0.4513 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 0.7146 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5415 1.7657 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7939 -0.2766 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7952 1.0125 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 0.7399 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 1.4537 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -0.0051 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9360 1.4600 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 0.0011 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4033 1.7273 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5710 0.4727 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5488 1.7062 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7360 -0.2196 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7871 1.9020 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9549 0.6474 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9331 1.7127 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1205 -0.2129 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5629 1.3621 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7190 0.7532 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 0.4682 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 0.4872 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 -4.4472 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -3.5701 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.7030 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -3.1118 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 -1.7641 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 1.1831 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -2.6340 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -1.1882 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 2.3243 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0115 -1.3048 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9664 2.6346 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4172 -1.0090 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 2.0196 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -0.5545 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 2.0353 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1423 -0.5631 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8133 2.1550 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1132 -0.0871 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9510 2.4616 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2857 -0.9798 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2606 2.4585 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5593 0.2271 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3993 2.4650 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7326 -0.9600 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6404 1.4982 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7969 0.7584 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 27 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 46 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 52 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 19 2 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 27 1 0 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 31 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 40 1 0 0 0 0 36 64 1 0 0 0 0 37 41 2 0 0 0 0 37 65 1 0 0 0 0 38 42 1 0 0 0 0 38 66 1 0 0 0 0 39 43 2 0 0 0 0 39 67 1 0 0 0 0 40 44 2 0 0 0 0 40 68 1 0 0 0 0 41 44 1 0 0 0 0 41 69 1 0 0 0 0 42 45 2 0 0 0 0 42 70 1 0 0 0 0 43 45 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 M END > 16084369 > 1.2 > 1 2 4 3 > 69 1 -0.57 10 0.05 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.54 23 0.09 25 -0.15 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 0.03 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.15 70 0.15 71 0.15 72 0.15 73 0.15 8 0.23 9 0.13 > 9 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 9 cation 5 3 4 7 8 9 rings 6 10 15 16 17 18 19 rings 6 20 22 25 26 28 29 rings 6 23 24 32 33 34 35 rings 6 30 36 37 40 41 44 rings 6 31 38 39 42 43 45 rings 6 7 8 11 12 13 14 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00F56D9100000001 > 154.5878 > 66.084 > 11061554 47 18334011661968309533 11421887 21 18060424595150869209 11828042 206 18339078303162822552 12013929 2 18343303683213381442 12559415 43 18411130338057133784 14251920 17 18412260632869807549 15061470 23 18333169470394407390 15065858 18 17988640861903861602 15219723 13 16805595938209348290 15247644 1 10375876273090295748 15343295 20 18261110778074044181 15343295 29 18409727344646273398 15890870 6 18341894103845904555 16087824 20 18411982469149533624 20501277 279 18408884036576488889 20580484 106 13406793321147759469 20737093 207 12757444882657644361 21026386 39 12679188181837651980 21057603 130 13045946820230686113 21102433 48 11671789252674319164 23399689 5 18335422365430495765 3991529 128 17967532376109432552 44389302 135 11169919390478571353 57828716 72 17968088700653043973 58716252 7 12895065246820648837 59584819 82 10737581527824503761 9663363 56 16443346468522686453 > 894.42 79.04 2.5 0.95 15.41 1.69 0.02 -60.37 8.69 -2.55 -0.06 0.28 -0.34 -0.13 > 2021.231 > 469.1 > 2 5 10 $$$$