66486439 -OEChem-05092402133D 42 45 0 0 0 0 0 0 0999 V2000 0.1416 1.3156 -2.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -0.2654 -1.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -1.2390 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.3934 0.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 0.4348 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -1.4839 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.5874 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 0.2543 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -1.9430 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -0.6247 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 1.2928 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -2.2611 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 0.0774 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -3.1584 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -3.4643 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 0.7622 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 2.6208 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -3.9175 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 1.2134 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -0.4013 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 1.5597 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 3.4182 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 2.8877 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 1.8290 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 0.2867 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -0.2222 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.0892 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.1963 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -1.6049 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 -2.0059 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -3.5143 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -4.0474 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 -0.2629 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 3.0485 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -4.8507 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 1.6442 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -1.2874 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.1478 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 4.4523 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 3.5089 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 2.7216 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 -0.0467 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 24 2 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 66486439 > 0.6 > 3 13 21 5 20 1 12 7 2 23 6 18 19 11 15 22 9 10 14 8 17 4 16 > 38 1 -0.57 10 0.3 11 -0.14 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 3 -0.63 30 0.15 31 0.15 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 -0.62 40 0.15 41 0.15 42 0.15 5 0.44 6 0.12 7 0.12 8 0.57 9 0.18 > 3.4 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 11 16 17 21 22 23 rings 6 4 13 19 20 24 25 rings 6 6 9 12 14 15 18 rings 7 2 3 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03F680A700000003 > 96.2627 > 35.536 > 10006869 2 17838345438151246637 1100329 8 18193562392468522395 11115154 58 17910936253007598191 11552529 35 18192421090566863394 11578080 2 17271485462156407126 11640471 11 17555150481873467525 12107183 9 18263631872005068522 12160290 23 18115323283455689399 12293681 160 18194091193074313199 12633257 1 18261661607096707440 12788726 201 17975433599926752719 13140716 1 17682967956493196531 13583140 156 17489018366641192474 13965767 371 17826801330532135069 14178342 30 18335709368230524494 14251757 17 15553867949767478008 14468879 13 17561086903638268044 14537116 161 10230064375854187761 14565420 104 17983591719192752185 14713325 29 18270402809994163834 14787075 74 18343292691816934621 15163728 17 17346326972618278268 15338160 23 18267870669370851464 15475509 84 17320451272619609515 20510252 161 18190170372557396534 21401589 2 18059858337666441625 21731228 192 18336267825632024279 21756936 100 18273209786012713984 22182937 141 18341614849414713256 23419403 2 17472109135978013567 392239 28 18340496655322427457 427121 178 18197798612742970299 4616759 239 17610603586701697120 469060 322 16805597135444679307 5104073 3 18191005972384433128 5262128 65 9510017458927476713 633830 44 17986111799242019597 7288768 16 18059022678833307889 7808743 9 18412834603018922048 9981440 41 17775277249213050854 > 493.68 8.62 4.35 1.81 10.34 2.41 0.47 -7.26 -4.27 -4.97 -1.8 -0.28 -0.56 -1.03 > 1089.089 > 259.7 > 2 5 10 $$$$