20885160 -OEChem-05062415143D 49 51 0 0 0 0 0 0 0999 V2000 3.5956 -1.1709 -1.6896 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.6309 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 2.8673 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -0.2894 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -1.2371 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 1.5831 -0.5521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -0.3241 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -1.1665 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 0.6661 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3373 0.0536 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 0.6633 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0226 1.4446 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -0.5139 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 0.4072 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -0.3222 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -0.8671 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 0.5745 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -1.7827 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -1.9565 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.7325 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -0.5882 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 1.7771 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 1.1433 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -1.4878 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 0.2396 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -1.0766 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 0.6779 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 -0.7870 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 -2.1954 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 -0.7693 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 0.3562 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3551 1.6856 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1794 -0.6767 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4014 -0.0376 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -1.9602 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7993 1.1730 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4961 -0.3542 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 1.1975 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 2.2422 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 1.5733 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6245 1.6210 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 1.5688 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -2.6653 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -2.9550 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 2.4457 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 2.1684 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -2.5217 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 0.5641 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -1.7832 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 20885160 > 0.8 > 7 67 85 116 90 97 5 38 49 94 60 16 78 12 13 48 75 57 80 17 31 111 66 52 108 59 84 99 63 115 19 112 33 76 14 2 30 117 81 87 1 55 26 43 88 110 28 34 10 45 70 11 109 71 15 102 39 104 37 65 73 53 54 69 29 23 22 83 8 58 106 105 3 47 42 91 86 6 77 103 95 93 9 61 64 72 20 98 68 46 40 92 56 51 107 4 101 113 82 25 36 100 24 114 27 62 74 44 50 41 35 18 96 89 79 21 32 > 33 1 -0.2 10 0.27 13 0.09 14 0.12 15 0.54 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.55 7 0.27 8 0.3 9 0.27 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 13 14 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 14 16 20 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013EAEA800000007 > 82.4775 > 40.61 > 10299344 5 11891333145189320161 10554248 39 18410291440801757230 11719270 70 18343864420066928166 11796584 16 16588033424373173194 12166972 35 13190346772743359751 12236239 1 17418376879017998807 12778500 126 17385714777775850096 13533116 47 17632302242190182958 13878862 14 18339909519986909660 13899415 154 11674877779966043726 13914758 101 18040991817792963393 14347424 109 18113891689731309288 14461889 52 12103557593943322780 14617045 38 8718828695505335440 15142383 8 17821442461535326428 15183329 4 18411986858173580637 15348495 7 17822580528578227227 15352257 5 11602823497469239969 15537594 2 8142085334121798288 20105231 36 7997685445707392313 20157964 124 18343304768864219662 20281389 69 18040156236580347453 20511986 3 18059281145406534454 20715895 44 18343303686569540078 21049683 271 10447639231839072163 21150785 3 15123786301857016799 21344244 181 11891326505597980552 21774942 28 18200875050726033145 21859007 373 18114169796783591493 22149856 69 17344936155240391659 23081809 10 17240488065006973927 23424782 7 11743834798389477781 23559900 14 18060131090081161955 2838139 119 18333444357671969173 29717793 49 17417543431644370079 3009799 131 18342453734063678575 34797466 226 14405190594461314360 4072396 5 18413388744089026942 4325135 7 15051729802713963570 437795 51 9655569734164645820 5381727 24 13542459874744868638 54039377 194 8285661788088161872 59755656 215 17458339710949722571 59755656 520 14996284726113743203 6371009 1 18202004330423998209 > 512.24 22.66 1.92 1.44 34.27 0.4 0.01 5.25 -4.42 -2.18 0.48 0.64 0.24 0.06 > 1076.128 > 289.2 > 2 5 10 $$$$