54679803 -OEChem-04192404153D 40 43 0 0 0 0 0 0 0999 V2000 4.9557 3.9066 0.1610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -3.0952 1.0549 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -2.7232 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 1.7756 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 0.0257 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 -1.3667 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.4047 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 0.5706 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 0.9674 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -2.2114 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -1.7228 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.1123 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -1.9786 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 1.8763 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 0.9673 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 0.3923 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 0.3220 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -1.7788 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 2.7853 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 1.8764 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -2.5528 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 2.7855 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 0.8820 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3613 0.8117 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -3.3145 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 1.0917 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -3.2874 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 1.8823 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 0.2763 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 0.2346 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 0.1091 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -1.1170 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 3.4864 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1569 1.8668 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -2.5519 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 1.1001 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.9752 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 -3.9895 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -3.5921 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0268 1.4730 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 17 24 2 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 22 2 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 23 26 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 M END > 54679803 > 0.6 > 1 5 4 6 2 3 > 40 1 -0.18 10 -0.15 11 0.08 12 0.03 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.11 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 5 -0.29 6 0.15 7 -0.01 8 0.62 9 0.12 > 3 > 6 1 3 donor 1 4 acceptor 5 2 13 18 21 25 rings 6 12 16 17 23 24 26 rings 6 5 6 7 8 10 11 rings 6 9 14 15 19 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034258FB00000001 > 97.8452 > 30.448 > 10050765 1 18411138078194596247 10411042 1 18050284761443998842 10675989 125 18341901826967833648 1100329 8 18410295778666699027 11680986 33 18410013242922405642 12166972 35 18128815253206047203 12236239 1 17774716469051251757 12422481 6 18116408471720675328 12553582 1 18193835946750858634 12616971 3 17917148300382335233 12741549 16 16843025409715385954 12788726 201 17131569253569555377 12930653 34 18193561300814119287 13140716 1 18410859858586818427 13533116 47 18272929414937582945 13540713 4 18335432308585799451 13540713 5 18272359910848672559 13590594 115 18123194502304009560 13955234 65 18410014334086562328 14068700 675 17915735371404708474 14739800 52 17346022446341100672 14955137 171 17693973724352582786 15081414 286 18408606967835791117 15163728 17 18044953504332974788 15439362 3 18410572912037614980 15475509 35 16878225251658635763 15475509 8 17627534643227754582 15664445 248 18056493759503915894 15927050 60 18268151036166910966 16994733 274 15358282402240409334 1813 80 17984990293118505854 18785283 64 18407762529782717578 20554085 129 17845356916839108952 20612939 158 18341891858078908725 20642791 35 18411707565098343574 20691752 17 17749383793096737006 21033648 144 18410005546799674855 21033648 29 17603862265994099405 2132832 1 18057886844535292857 21859007 373 17606098625005243005 22122407 14 18124332523458102369 22182313 1 17968362451722777213 22311459 1 18267305322725555943 23366157 5 18260547848883504250 23559900 14 18412543193598109326 23569914 2 16082469237457470471 244849 19 17822875141701745282 24771750 20 18190762984113854742 25147074 1 18201427112889698303 283562 15 17691401232321658971 3178227 256 18192446190429516851 3411729 13 18411695513425145544 350125 39 18267310820135800457 474 4 18410007762749552481 5104073 3 18410866451872899091 513532 50 17346598582497929300 5385378 56 18410579508706767072 57724786 102 18411987931884029169 5895379 119 16413811288113525841 59755656 215 18410576184818811460 7364860 26 18342176661576061390 7495541 125 18114758031425982547 9841814 1 18262795151745079290 9896288 288 17613715243283542424 9981440 41 18120935276723692610 > 524.07 11.46 4.45 1.16 13.23 0.02 0.01 -5.2 0.07 -8.89 0.09 0.19 -0.12 0.32 > 1142.109 > 287 > 2 5 10 $$$$