22833588 -OEChem-09032120223D 50 50 0 1 0 0 0 0 0999 V2000 -3.1130 1.0823 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 0.1273 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 -2.6351 0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 -0.3757 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -2.2744 0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 1.7702 -2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 3.1731 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 1.8774 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -0.9784 2.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -2.6718 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -0.5079 -0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -1.4083 0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0835 -0.2461 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8167 -1.3250 0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3540 1.0826 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2116 0.0697 0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1224 1.1680 -0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2669 1.9336 -0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1552 1.1758 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 2.2784 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 1.2006 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2616 -0.2812 0.6704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0248 -0.8939 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -1.6896 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -1.6514 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -1.3992 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0314 -0.2782 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -1.5878 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 1.2195 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 0.2316 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.1416 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 2.2074 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 0.9948 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 2.1327 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 2.2760 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 2.3054 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6403 3.2090 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 1.3040 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 -2.6476 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 0.2188 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -2.0621 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -0.8587 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 1.7408 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 3.6578 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 0.2187 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 1.5701 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -1.2477 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -0.9296 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -1.3630 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 -2.6407 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 22833588 > 1.4 > 1 90 69 78 42 22 67 77 47 86 13 83 20 6 31 48 75 34 16 74 40 55 28 56 68 11 65 88 24 98 12 73 59 35 58 94 70 25 44 38 63 60 102 93 37 26 32 14 27 33 96 89 72 36 80 7 66 30 19 18 49 61 81 62 84 5 100 10 97 2 9 45 53 3 54 99 15 91 23 52 46 71 82 64 21 4 43 57 101 50 41 79 76 17 95 92 39 85 103 87 29 8 51 > 32 1 -0.56 10 -0.57 11 -0.73 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 21 0.28 22 0.36 23 0.45 24 0.57 25 0.06 3 -0.68 39 0.4 4 -0.68 40 0.4 41 0.4 43 0.4 44 0.4 45 0.37 46 0.4 47 0.06 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 10.2 > 18 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings > 25 > 7 > 2 > 0 > 0 > 0 > 1 > 4 > 015C69B400000001 > 61.8789 > 91.435 > 11140007 195 18272655602077033348 11796584 16 18408321077473768937 12107183 9 18117830015437776129 12596599 1 18411141311882373642 12633257 1 18335130956204465729 12788726 201 17823989926602873308 13167823 11 18335137648148647681 13402501 40 18341903931132381526 13533116 47 17917714616941263755 13583140 156 17345462859547108937 13675066 3 18201717362283867905 14211702 104 18116436036926672355 14251740 57 18272658994753349486 14251758 9 18340774728495485805 14251764 30 17344929420915833958 14866123 147 17406848284345805488 15256400 18 18410294696814474933 15342816 4 17967530169086709244 15537594 2 17531254924025290523 15664445 248 17822585975277643628 17349148 13 14405183975969490921 17492 89 18340211911496426079 17818456 19 18335703815170223793 1813 80 16949997045434766037 19377110 9 12463567375070029149 20645477 70 18336267958707250396 21033648 29 17632003165819925235 21065199 12 18341894146980239265 2215653 11 18271246015190124045 23559900 14 18343025475451391900 239999 70 18336265738847552792 3411729 13 18337106899655813464 3421961 26 18272654520050969918 437815 12 17844538716825941414 445580 125 18199757955718185161 508706 21 18335702702904939703 5104073 3 18409166645239976097 59755656 215 18263362500135096437 6443956 14 18339649953595540948 6823239 73 18412833477895447082 960060 61 16877944931922410574 9709674 26 18337678640921674715 9841814 1 18259699004479543208 > 450.81 13.21 2.95 1.81 8.07 0.19 -0.27 -4.02 0.05 -0.33 0.29 -3.43 -0.55 1.6 > 898.482 > 262.3 > 2 5 10 $$$$