70394418 -OEChem-04262413293D 41 43 0 1 0 0 0 0 0999 V2000 7.0482 -2.4324 1.2318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -1.7991 -0.4665 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.1525 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 0.6906 0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 0.0557 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -1.2240 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3998 -0.0814 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -0.9322 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 1.0876 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 0.9540 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 0.0608 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 2.0476 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -1.0890 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 0.2538 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -0.0059 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 1.9808 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -0.3005 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 0.8833 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 -0.2244 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6638 -1.6779 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 1.0326 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7707 -0.8851 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6150 0.4528 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 0.8679 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 0.4003 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -1.6825 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 -0.8986 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -0.3159 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6915 -1.8473 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 -0.2316 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2435 -0.4902 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -0.6862 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 2.8490 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.8062 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 2.7371 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.8030 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -1.1581 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 -2.7219 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 2.0788 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7658 -1.3214 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4875 1.0540 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 70394418 > 0.8 > 2 46 37 28 18 14 25 63 20 55 29 26 60 67 61 9 1 78 38 31 23 36 68 24 5 62 15 35 10 12 65 58 47 21 32 30 13 51 54 44 27 42 43 73 76 19 39 50 3 33 57 70 17 34 52 79 40 59 8 69 64 22 71 4 74 16 77 45 49 6 53 48 56 11 75 66 72 41 7 > 31 1 -0.29 10 0.03 11 -0.15 12 -0.15 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.33 18 -0.18 19 -0.11 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 6 0.29 7 0.28 9 0.08 > 6 > 5 1 3 acceptor 1 4 acceptor 5 2 4 13 14 17 rings 6 13 14 20 21 22 23 rings 6 9 10 11 12 15 16 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0432223200000002 > 61.1858 > 25.444 > 10 15 17131829893975994512 100830 39 18338234856741513397 10299344 5 18333733520202289302 10429389 143 12679188172435080587 106641 1 12967127229212411061 10670039 82 16226041167978543325 11315181 36 17632585985204687233 11456790 92 17845948402786847051 11524674 6 17131835395692178895 11719270 70 17918278649453648350 12592606 108 18409728473647782674 13540713 4 16628293000650110396 13668630 136 16660646293173262611 13685833 64 18411419514479028404 13885169 127 18410292484568928277 14123256 10 8070027766101385814 14216079 64 18408040689588085586 14251764 18 18341896315753873564 14251764 46 17846500331400433613 14344974 52 12613049309850965182 14428016 204 12895061960421568002 15183329 4 18342466945013750969 15198563 99 16081359714071016646 15301273 46 17131839738183293060 15475509 35 18337658743108235394 15690457 1 18409445882791854298 15706992 2 13254793590786469242 17093844 174 14189580737470177127 1754911 235 8214144053583673682 1818759 1 18409173195255083726 19301679 30 18057889044502449246 19841028 212 18188768333073362514 20105231 36 15068627084735947937 2026 5 17314498237868528466 20735858 18 17203610385192450596 21095086 128 17095526219007862803 21150785 3 11386368136450401862 21267235 1 18408324393004047884 21315759 40 18334300867912311861 21315763 28 18340769334063930877 21792934 111 18060693992716759016 22224240 67 14549017680489433588 23035841 295 18408324397325057735 23522609 53 18192744251937636188 23559900 14 18057882631847465545 23569943 247 18041836203757693475 23576562 1 11314896612064515394 246663 6 17530967981623803112 28498 318 18260827085691247198 3004659 81 18411420643723514273 33532 11 18187362117281884690 335352 9 18342460369482183300 4073 2 18190463963610079466 4214541 1 18201162148315645973 5104073 3 17845659290482544795 559249 180 18343021112444977799 59682541 52 14346069790665786664 59755656 520 18040713719104048883 6438161 24 18260825999797841778 > 468.2 27.69 1.99 0.85 14.61 0.31 -0.03 13.82 -4.89 1.4 -0.42 0.56 0.13 -1.54 > 976.063 > 268.2 > 2 5 10 $$$$