54688361 -OEChem-04262408413D 50 53 0 0 0 0 0 0 0999 V2000 -6.1018 0.3108 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.6492 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 1.5088 -1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 1.9954 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9705 0.1009 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -2.5058 -0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -0.2051 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 -0.3995 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 -0.1347 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -0.5138 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 0.0090 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 0.3767 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8004 -1.8933 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1781 0.1425 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.1041 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 0.8656 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 0.5837 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 0.9677 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 0.6809 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -0.2639 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 0.6637 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -0.5602 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.7730 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7643 -0.7744 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -1.5571 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 1.7037 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 0.2675 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 1.5056 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -2.1027 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 -0.6726 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1198 0.9372 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -1.6031 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -0.0984 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 -2.3181 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3048 -2.4702 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3381 -2.0458 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7620 -0.3509 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1789 1.2216 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6931 0.0021 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -0.1811 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 1.1622 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 1.3417 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -1.0654 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 2.6834 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7432 2.3329 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -2.2489 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 -2.2089 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -2.9120 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 1.9348 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 0.9341 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 27 1 0 0 0 0 5 50 1 0 0 0 0 6 25 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54688361 > 0.8 > 8 10 11 3 1 2 5 9 12 6 4 7 > 34 1 -0.36 10 0.14 11 -0.14 12 0.08 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.54 2 -0.23 20 0.12 21 0.03 22 0.08 23 0.05 24 -0.14 25 0.71 26 -0.15 27 0.08 28 -0.15 29 0.14 3 -0.57 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 49 0.45 5 -0.53 50 0.45 6 -0.57 7 -0.54 8 0.28 > 3.8 > 11 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 6 1 8 9 10 11 12 rings 6 11 12 15 16 17 18 rings 6 2 20 21 22 23 25 rings 6 21 22 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 47 > 03427A6900000008 > 111.0239 > 55.879 > 10 15 18113333150614115064 10299344 5 17490149716149091406 11315181 36 15213022657067144213 11421498 54 17060062488987073178 11524674 6 18410293636163788083 11578080 2 16914794085750668658 11963148 33 17676200290778778554 12236239 1 16917347030747201640 12516196 113 18113054939443414205 12596602 18 17847066588695295195 12730499 353 18409445865569806614 13402501 40 18259705601179895323 13673619 4 18113054939116717477 13685833 64 18408041805614768933 13782708 43 18187642441038691130 14068700 675 14707207716806994422 14251764 18 17203608198489866985 14341114 176 18412825789329039268 14849402 71 17845651581270216376 14856354 85 16128368312089232221 15183329 4 10591770878191890638 15301273 46 18333731303935997461 15328829 1 16917071053318048282 15352257 5 18407761447414399691 15419008 47 18040712567240813861 15510794 2 18113896027532006170 15510800 12 17676781971849039755 15716309 27 18343019995621559935 1577012 14 16774072998846853852 18335252 98 18040436577901826778 18608769 82 18336262426995478139 18681886 176 15430320273318891013 19315958 150 18201447939850942879 21033648 29 18337935845212554889 21033650 10 15576126334168419853 21150785 3 13551474769452102872 21267235 1 18272654507334853620 21521721 280 18272086132647892008 21623969 137 18411420600683923622 21792961 116 18334014952962575986 22224240 67 18412543236442118562 22956985 138 15577217063300544810 2303208 19 18260548896654700790 23522609 53 17346047782374668128 23559900 14 18335699507613210913 3004659 81 16009037193570350709 3009799 131 8935003668004779214 3178227 256 18413386536676102122 335352 9 18272651260840737886 3383291 50 17313112986250207979 34797466 226 17603310358322565668 4073 2 18042123172055129197 4093350 32 16917352511553194494 4325135 7 17022623082773227838 4340502 62 18343302578436154102 5104073 3 18189329065752195512 5758199 1 17846495950539261402 59682541 35 18187646959238519016 59755656 215 17603586309380886410 59755656 520 17632290203169875855 9663363 56 17313100869941489653 > 556.61 22.68 1.77 1.34 4.86 0.59 -0.06 3.56 5.74 -1.95 -0.27 1.84 -0.31 1.91 > 1230.243 > 297.6 > 2 5 10 $$$$