5490139 -OEChem-04192411353D 41 44 0 0 0 0 0 0 0999 V2000 -4.3538 -1.0975 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.1750 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 2.4668 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 1.7464 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 0.4491 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 -0.1629 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.7386 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 1.3003 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 0.1695 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 1.7292 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 -0.4685 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3031 -0.4761 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 1.1353 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -1.1851 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -1.5830 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.5674 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -0.5376 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -1.7927 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -0.2788 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -0.1720 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.1401 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 0.0726 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 0.1045 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 0.2108 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 2.0342 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 2.7887 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 0.1450 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5557 -1.5236 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -0.2933 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2102 0.1369 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -0.3063 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -1.5314 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -2.6407 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -2.6735 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 2.6091 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.2765 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -0.2196 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0967 0.1534 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 0.2114 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 0.4921 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 17 2 0 0 0 0 5 25 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > 5490139 > 0.6 > 1 2 > 33 1 -0.36 10 0.09 11 -0.18 14 0.08 15 0.08 16 -0.15 17 0.47 18 -0.01 19 -0.07 2 -0.16 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.15 27 0.15 3 -0.53 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.53 6 0.42 7 0.03 8 0.08 9 -0.29 > 1.4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 6 12 13 hydrophobe 6 1 6 7 8 9 11 rings 6 2 10 15 17 18 19 rings 6 20 21 22 23 24 25 rings 6 7 8 10 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0053C5DB00000001 > 85.0093 > 50.804 > 10 15 18337664309153781280 10411042 1 17978510068486386895 10670039 82 18263094232182951172 10906281 52 18262535731087556771 10968037 39 18410573994205603031 11315181 36 17967818266475969249 11488393 25 17415577414507399078 11578080 2 13828753928714665737 11646440 116 18202009836460886193 11963148 33 18334571373627984195 12011746 2 18411980264892307567 12236239 1 17749107777624235728 12390115 104 18058459707473550241 12403259 415 18273205404924825064 12516196 113 17846497040933602889 12596602 18 17022621974634859496 12730499 353 17704075075717450390 12788726 201 18262233326877936905 12838862 33 18338498790881129581 12916748 109 18413110541924589224 13140716 1 18265894850710997019 13402501 40 18272649056652434264 13533116 47 18201438022418152034 13862211 1 18410288116808415999 13914758 101 15791720863318218909 14251764 18 18260827099325306730 14790565 3 18409456902960777572 14849402 71 17916868052838792864 15131766 46 16010739354077942270 15183329 4 18408601469886436860 15196674 1 18338517417937962455 1601671 61 18409448064128494220 18608769 82 18339084894935009867 18681886 176 18341606057458272881 21033648 29 17203313486429212648 21267235 1 18411425038018058551 21279426 13 18196937677636812430 23198884 109 16200435762750205603 23402539 116 18342170089748721127 23536379 177 15719388430207348327 23559900 14 18341326815901875657 23569914 152 16405067791440575981 23569917 315 18261397719764479802 23569943 247 17629777677198624022 24771293 8 18201150057445177072 3004659 81 18261116287963372756 3178227 256 18335153007120334739 335352 9 18410572924363133719 34797466 226 17917720127854205868 350125 39 18408886247799097373 3545911 37 18272090491412190026 4325135 7 18260547818301353039 4340502 62 16443066097373735146 5104073 3 18265900146906846451 53794403 172 18267865176213506160 5486654 2 18410856568240592022 59682541 35 18409735101462543211 59755656 215 18413107247157587942 59755656 520 14261345856255538941 > 485.14 16.86 1.71 0.98 7.25 0.17 0.03 1.08 0.36 -1.26 -0.02 0.37 -0.07 0.04 > 1089.812 > 256.3 > 2 5 10 $$$$