11683406 -OEChem-04252421013D 49 53 0 0 0 0 0 0 0999 V2000 -5.0908 -2.6798 1.6473 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -2.3849 0.7674 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -0.8606 2.0676 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.1453 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 2.7565 1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 2.9108 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.5589 -1.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 0.7613 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 1.5862 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -0.4344 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 1.2524 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 1.7213 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -1.1684 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 1.8904 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 0.3732 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 1.2268 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.4324 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.1865 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.2506 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 -0.0725 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 -0.9179 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -0.6852 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 0.5048 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 -2.3642 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9207 -1.0604 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -2.1078 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 -2.8295 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 3.2880 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -1.4245 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 -1.7341 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 -0.7981 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 0.1784 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 1.5651 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 2.6415 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.1717 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 2.1501 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 1.9156 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -0.3208 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -1.0738 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -0.4098 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -1.2332 -2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 0.8669 -3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -2.9449 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -2.4733 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 -3.7563 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 4.1103 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 -2.1927 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -1.0656 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 0.6969 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 12 2 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 28 2 0 0 0 0 7 20 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 11683406 > 0.8 > 3 27 35 28 23 42 10 40 21 25 13 12 33 34 29 16 26 22 24 44 41 31 14 1 19 39 32 43 17 37 15 38 30 5 45 11 4 18 36 8 2 9 20 7 6 > 43 1 -0.34 12 0.41 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.31 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.47 29 -0.15 3 -0.34 30 1.16 31 -0.15 32 0.16 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.14 9 0.51 > 5 > 9 1 4 donor 1 7 acceptor 3 4 5 12 cation 3 5 6 28 cation 6 10 13 21 24 26 27 rings 6 11 14 15 17 18 19 rings 6 5 6 11 12 14 28 rings 6 7 20 25 29 31 32 rings 6 8 10 13 16 22 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00B2464E00000003 > 108.6021 > 45.864 > 10319926 262 13470425373691361441 10622 236 18045214952172602714 10673678 19 17754177806198408924 10928967 22 18273213106123024246 117089 54 18127139567906738766 11796584 16 17968644012614307177 11991303 11 18122917421396139689 12166972 35 18408040714920391020 12422481 6 16558484010115455565 12760667 363 18272370862729875273 13782708 43 18338788039980735575 13914758 101 17489872635905015465 14118638 360 18201721773680173688 14347332 77 18271242725161305188 14664723 55 17314775310408763669 15082195 135 17240491338130659484 15183329 4 17603299332434615581 15530120 55 17168438175987674166 16992828 155 15380474579763636003 18393751 57 10015590532383977213 19958102 18 18113897160680510463 20691028 202 11674872273675266191 21315764 119 17604142649442461903 21599406 157 17385729127013958366 21703447 108 18272363205389587544 23522609 53 18126317248424179736 23559900 14 18115298003705043501 2748736 6 11169909502503623798 3004659 81 18186794760818410186 3383291 50 18272923929880010231 38570 142 14996558426989106101 394071 54 17488735822117411904 42767 28 17603869979397102274 439807 62 18187651301160486659 5104073 3 17847062177268329000 5265222 85 17604151527583337547 59682541 52 17095236987182993862 6034566 193 8214135261648442817 6697151 62 18059559343987803817 77296 10 17385734633082872174 86090 222 15769235894192329180 > 616.8 19.43 3.13 2.17 1.97 0.77 -0.4 -15.2 -7.25 0.94 2.35 0.39 -0.02 -0.94 > 1393.414 > 324.1 > 2 5 10 $$$$