60193752 -OEChem-04182411133D 61 66 0 1 0 0 0 0 0999 V2000 4.8350 1.9446 -0.1067 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -3.4505 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 5.3117 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -2.7375 0.5117 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3450 0.3043 1.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 0.4742 -0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -0.5572 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -0.7098 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -2.1319 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -0.6495 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -0.0652 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 0.1563 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -4.1129 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -1.9348 0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9068 -0.4765 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -3.0770 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -4.9342 -2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -5.5647 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.5442 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.0882 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 1.7151 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -2.2014 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 2.6873 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 0.2522 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.9649 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 0.2940 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 3.9426 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 4.0775 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 1.5015 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 0.1369 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 5.3840 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -2.8043 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -2.0909 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -1.6094 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -0.2441 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 0.7865 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.7709 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -3.8275 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -2.2467 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -2.1953 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -3.4696 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -4.7742 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -5.2003 -3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -6.2502 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -5.8313 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -1.1636 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 0.4237 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -1.4475 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -2.2118 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.6189 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 0.6441 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 -0.8094 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 0.7771 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 3.0137 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 4.8179 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 -3.6055 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 2.2348 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 -0.4067 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 6.4362 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 5.0731 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 4.8315 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 26 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 60193752 > 1 > 2 13 5 24 10 19 6 25 23 22 17 12 9 14 15 21 8 11 3 7 4 20 16 18 1 > 41 1 -0.08 10 0.21 11 0.21 12 -0.16 13 -0.19 14 0.45 15 -0.33 16 0.37 17 -0.2 18 -0.2 2 -0.68 20 0.45 21 -0.15 22 0.28 23 -0.15 24 0.26 25 -0.15 26 0.2 27 -0.15 28 0.08 29 -0.11 3 -0.36 30 0.08 31 0.28 38 0.1 4 -0.81 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.69 50 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 6 0.05 7 -0.57 8 0.16 9 0.27 > 7.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 4 5 8 10 11 rings 5 1 7 26 29 30 rings 5 6 12 15 19 21 rings 6 19 21 23 25 27 28 rings 6 4 8 9 12 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BD800000002 > 92.4285 > 61.074 > 10411042 1 18118688957183061243 10906281 52 18335421206627816441 11049842 53 17908126686885189618 11297750 10 17545647424450520915 11477941 20 18050578636297099524 11513181 2 18341047402994394062 11763715 3 17976268155691783142 12160290 23 18045185380531257777 12553582 1 18048587411637643906 12788726 201 18188206606652116970 13140716 1 18261667194817875337 13690498 29 18268729358388104966 13757389 114 18341341092509772037 14114211 68 17909552757171434657 14790565 3 18263643961753151681 14910302 57 17987797557348342010 14955137 171 17902526104949406211 15064981 113 18340199671313743942 15297060 5 18126847097560178872 15439362 3 17619067236085123892 15575132 122 18188494570787075181 15775530 1 17980213980611848323 20101258 96 17903084669736027962 20775438 99 17265486646958476469 22907989 373 18262502758560257022 23576562 1 17833543875674593071 24771750 20 17979645528488478630 24893989 43 15754492675402288485 4280585 95 17836627996936286282 53794403 172 17615966612994563621 6700243 42 17768287766039052678 70251023 43 17331398082709067914 > 610.15 9.36 8.03 1.69 19.99 0.82 -0.09 3.68 -2.48 -11.43 -5.51 0.04 -1.68 1.01 > 1317.268 > 342.8 > 2 5 10 $$$$