9595886 -OEChem-06191312133D 64 66 0 0 0 0 0 0 0999 V2000 11.1292 0.3563 1.0826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.9349 2.5767 -1.2637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 -2.1573 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -2.7133 0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -0.1080 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 -1.1586 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -1.4304 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0851 0.4280 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5956 2.2816 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 1.1791 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -0.2721 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 1.3671 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1394 -0.6945 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 1.8076 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 3.5440 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2836 2.7065 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 0.0372 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 -1.2151 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 -0.5960 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -1.8486 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.5391 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -1.4218 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.8516 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 -0.4353 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 0.2831 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -0.8842 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 -1.4122 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -1.7035 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -0.7304 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 0.0236 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 1.2409 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 0.7216 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3327 1.9391 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 1.6794 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4903 1.6160 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6555 0.4152 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1919 1.8610 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4568 2.1525 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1288 0.8121 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1378 -0.2676 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2167 -1.3795 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8973 -1.2968 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 1.6780 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 2.5556 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 0.8817 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 3.4101 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4874 3.8256 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1283 4.3978 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3662 1.8601 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 3.0882 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7203 3.4954 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 0.7552 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2560 -1.4709 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -0.3478 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 -2.5809 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -1.6254 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 -0.3434 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -0.4532 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 -1.8681 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -2.4230 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 0.0185 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5796 -0.7205 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 1.4718 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 2.6823 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 M END > 9595886 > 1.4 > 1 43 79 22 29 55 57 75 17 39 44 26 81 5 74 73 42 50 56 68 37 35 54 62 19 65 32 2 9 70 52 27 76 38 80 30 72 47 71 18 60 59 45 63 46 11 13 69 61 66 36 67 58 78 25 20 7 15 23 77 64 40 49 14 51 41 12 28 6 16 33 34 31 4 3 24 21 48 53 8 10 > 38 1 -0.18 11 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.08 22 0.34 23 0.57 24 0.09 25 0.05 26 0.05 27 -0.15 28 -0.15 29 0.47 3 -0.36 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 0.18 4 -0.57 5 -0.28 52 0.15 53 0.15 54 0.15 55 0.15 58 0.37 59 0.15 6 -0.37 60 0.15 61 0.06 62 0.15 63 0.15 64 0.15 7 -0.51 8 0.14 > 10 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 8 12 13 hydrophobe 4 9 14 15 16 hydrophobe 5 5 24 26 27 28 rings 6 11 17 18 19 20 21 rings 6 25 30 31 32 33 34 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00926BEE00000001 > 101.0654 > 50.759 > 10190206 1 16773804662639449475 10533779 47 15647318734186204448 11061554 47 18059848476838547272 11181472 205 18343304735074349306 11315181 36 18408602562021751727 11386260 185 15554158268730704770 11456790 92 15502377828991881332 11534866 41 13045934704323655688 11578821 258 18337955722648514772 11973864 220 18201728335652127529 12013929 27 13037746675570448061 12089408 11 18260823835250901654 12125137 17 18335427871837077348 12144603 126 18408603669452991854 12592606 108 11743845772600715758 13294257 49 17749394796977601676 13383665 225 18130521751424624684 13553643 46 17967527952351667020 14428016 248 18410013247549532876 14617042 71 17967816089761098212 150020 25 15554724473493745586 15198563 99 16487266447656699328 15247644 1 11530478921979831225 15461852 350 17489300919802368463 15690457 1 10447936075162757374 16728433 281 17488472871218780153 1754908 1 14129060317840164252 1818759 1 8502378841051504176 19315958 150 18113615677958715618 195137 175 18411420609136597753 2026 5 10735893763382261132 21095123 293 18411983563649081156 212700 22 11959734872177574332 21781055 127 18342451522873551018 21895431 317 11599462273971611020 23576562 1 17058913649543350767 24204213 310 18409737231150546444 24771293 8 18411140216982366901 3711267 37 18259991465418270412 4169191 19 18409443653788159007 4173938 188 11819279971137360108 4339292 15 11458426873361367027 44280117 145 18341891957402162639 44389302 135 10881670313828652288 44802255 64 16773793681030072247 54039377 194 10592049055293048826 5937810 71 18342179959937150833 59682541 35 15429751783200412926 6201320 82 17131004057997071841 636775 72 18412545380411631329 6673363 416 17846775227299720993 9953998 17 16443065002500088883 9962374 69 9655573011794709914 > 675.87 47.36 3.01 1.64 59.65 1.53 0.25 34.95 -1.18 -3.78 0.72 -2.2 0.9 -5.89 > 1413.708 > 386 > 2 5 10 $$$$