5876571 -OEChem-04192406343D 49 52 0 0 0 0 0 0 0999 V2000 -2.9829 -2.3661 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -0.8355 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 0.1864 -0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 0.1307 0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.3541 -0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9239 0.7496 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 0.2130 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -0.1561 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.6075 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -1.6629 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 2.1082 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -1.2028 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 -1.6077 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 1.0510 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.4176 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 -2.0628 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 0.6959 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -0.1156 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 2.9299 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 2.4034 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.9411 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -3.0674 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -0.4435 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 0.6018 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9606 -0.1790 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 1.9093 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -1.8527 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3774 1.1294 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4532 2.1735 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 2.5399 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 -1.5564 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2511 0.6604 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -2.2366 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 -3.1067 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -1.6923 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 1.5456 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 3.9834 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 1.9590 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0507 3.0450 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -3.4026 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -3.7624 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -3.1537 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6932 -0.9811 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 2.7297 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 -1.9232 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -2.2206 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 -2.5242 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 1.3353 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 3.1924 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5876571 > 0.8 > 1 25 19 22 5 13 27 23 12 30 17 7 9 6 15 4 24 20 10 2 3 26 11 29 16 21 8 14 18 28 > 43 1 -0.57 10 -0.14 11 -0.15 12 -0.18 13 0.56 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.18 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 0.14 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.18 6 0.09 7 0.03 8 0.36 9 0.1 > 4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 23 24 25 26 28 29 rings 6 6 7 11 14 19 20 rings 6 6 7 8 12 13 16 rings 6 9 10 15 17 18 21 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0059AB5B00000001 > 114.8288 > 35.552 > 10 15 18260268534401639041 10050765 1 18122907521411015376 10066227 112 18343017791950110584 100830 39 18410012113673353185 10299344 5 17894911832460740970 10369192 42 18412824698480901095 10411042 1 17905047303405368123 10580692 12 18410856585889628354 10835480 77 18341049635891993221 11135926 11 18260257530089213335 11315181 36 18040996272180249967 11719270 70 18131068195692464918 12082328 90 18411416228713275503 12144600 37 18410580578280691782 125118 31 18408324410964840340 12664476 115 18130788971694894337 13885169 127 18408604768505787737 14849402 71 17677622028264967636 14856354 85 17095248050876849731 14933364 13 18410012143800869024 15183329 4 15698000734471869188 15461852 350 17846491565720329693 1577012 14 18335976510763971346 15849732 13 18408604786118245428 15927050 60 18410289242106964650 16989713 51 17488171794233097607 17093844 174 18259985981567407049 18608769 82 18411703227360924059 19611394 137 17969517077103663939 20281389 69 18408040706324836636 21033648 29 18200579406430290776 21130935 74 18333449841976662154 21756936 100 18341326764942328647 21792934 111 18201991102826222000 21792961 116 18131636655608235890 23559900 14 18413384350633005921 24771293 8 18115304609544418124 3411729 13 18337389340261732842 4073 2 18186806897763363202 4169191 19 18202286874878577083 4340502 62 16805321085560407082 444735 82 18336829814278376964 504843 32 17417808487046174159 5265222 85 18341331214143422474 54039377 194 10447918495888404269 5758199 1 17603585227291298546 6086070 43 16701727337068095379 6328613 192 18413388717754740400 636775 72 18411698807159575137 9831232 110 18200604605789971958 99344 41 18410292510924203518 9953998 17 18040155111393926265 > 571.01 26.34 2.87 0.72 21.47 0.09 -0.01 -13.9 -2.26 -2.68 0.17 -0.1 0.02 1.29 > 1262.273 > 305.9 > 2 5 10 $$$$