1338468 -OEChem-05231317553D 51 54 0 0 0 0 0 0 0999 V2000 1.9423 1.7464 -1.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -1.4655 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -1.4677 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.7150 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -0.5193 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 0.4267 -0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 0.0793 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 1.2322 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -0.1546 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -0.0782 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -1.4138 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 -0.8672 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 1.4358 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1964 0.4879 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 0.2439 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -0.8093 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6689 -0.6636 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -2.4833 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 2.2702 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -2.1448 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6716 0.7051 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1069 -0.2388 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.4992 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9262 1.3076 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 1.0599 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -0.5029 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9719 -1.3005 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 0.2512 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -1.0528 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4370 2.7020 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -1.7711 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7616 2.3312 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.2872 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3224 -1.4094 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -3.5126 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 1.8274 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 2.8010 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 3.0233 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.9482 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1584 0.1996 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0962 0.3197 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9136 1.7701 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -1.3024 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 1.9086 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 1.1512 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 -2.3218 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 0.4307 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0409 -1.8754 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4671 2.7145 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 3.2705 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 3.2106 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 26 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 44 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 1338468 > 0.8 > 9 54 94 64 81 106 49 19 97 73 71 88 70 96 31 89 28 84 103 45 61 51 72 98 47 93 48 85 66 55 110 1 21 95 50 41 69 99 30 60 91 43 102 83 58 63 6 107 82 3 92 86 29 75 34 40 56 52 22 77 44 105 68 78 18 87 74 104 23 5 79 32 76 108 53 62 67 15 80 57 65 59 109 12 90 17 101 39 42 16 7 35 2 37 14 33 46 8 38 10 36 4 11 100 13 20 25 26 27 24 > 42 1 -0.38 10 0.23 11 0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 0.14 22 0.09 23 0.5 24 -0.14 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 43 0.37 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.49 7 0.05 8 -0.14 9 0.43 > 6 > 8 1 1 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 2 4 9 10 11 rings 6 10 11 15 16 18 20 rings 6 22 24 25 27 28 29 rings 6 7 8 12 13 14 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00146C6400000009 > 96.3023 > 40.751 > 10 15 18186239519634862179 10050765 1 18053660557997440826 10299344 5 18410854356880827034 10580692 12 18341051827464939778 11315181 36 18412545414871109433 12089408 11 18342174470942455855 12522641 33 17846500318094267023 12539765 74 17918000455926916966 14123256 10 12175620676727882150 14251764 18 18408041818758088340 14251764 46 18409448081783136483 14347424 109 18411133629172376138 14849402 71 18412263960483824065 150020 25 13039183718958414879 15183329 4 18261685817152213317 15247644 1 14418136218966718185 15347591 1 17898861406823471559 15419008 47 15984817112599706713 15461852 350 17703789262401647903 15840311 113 18334579058204411988 15849732 13 18187081763191210334 16120349 18 18335980952398569308 16989713 51 16772660204184429935 19315958 150 18342744014161650950 19841028 212 16515957065696800754 2026 5 7925094550640691896 21033648 29 17987783225116068858 21150785 3 15339116828051796675 21298829 104 18411140225297806004 21403212 168 18040715853296314011 21591340 7 18410571803941275591 21792934 111 17749388174427583828 22224240 67 18113336405482147642 232437 2 18409448072898140634 23569917 315 18261681449788879211 24771293 8 18343308037719752453 249057 3 17603307076318814991 306946 40 16630233802334904480 3178227 256 15285358431825899576 335352 9 18408604777027222382 395649 100 18339919420614676543 4073 2 18114465673635218410 4339292 15 15068914109569664275 44426699 302 14201975605106603350 44802255 64 16128371542158255749 45266715 3 14261364548385734876 5758199 1 18335420157864609459 6081469 158 13542467549239503528 636775 72 18342178830899381193 6691757 9 18059582412104364755 67123 10 18413107268869482699 9663363 56 16225763022229065220 99344 41 18411700984823798511 > 594.55 32.33 2.17 0.89 9.88 0.19 -0.16 11.44 4.52 1.23 0.12 -0.06 0.33 -1.7 > 1298.157 > 327.3 > 2 5 10 $$$$