33150496 -OEChem-04192408573D 44 46 0 0 0 0 0 0 0999 V2000 5.5038 2.4615 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -2.9720 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -0.2448 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -1.4709 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -0.3946 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -2.3130 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.7930 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -3.6938 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 -2.6538 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -0.7012 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.8342 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 -4.5548 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -4.0348 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 0.2924 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 1.7438 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.8703 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 0.5307 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 1.4244 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 0.1926 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 1.5935 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 2.5014 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 2.3785 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 3.8937 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 3.7707 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 4.5283 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 2.2196 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 -0.4823 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 -4.1812 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 0.1680 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 -2.3373 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -5.6304 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -4.7064 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.8206 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6990 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -0.0070 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 2.5486 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 2.0275 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 1.8359 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 4.4837 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 4.2658 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 5.6124 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 3.1506 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 1.9817 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3404 1.4563 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 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 36 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 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 33150496 > 0.8 > 1 19 22 3 24 18 23 4 21 14 2 20 5 8 6 16 13 9 17 7 10 12 15 11 > 41 1 -0.36 10 0.09 11 0.54 12 -0.15 13 -0.15 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.37 28 0.15 29 0.37 3 -0.57 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 0.15 4 -0.55 40 0.15 41 0.15 5 -0.55 6 0.12 7 0.12 8 -0.15 9 -0.15 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 16 17 18 19 20 rings 6 15 21 22 23 24 25 rings 6 6 7 8 9 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01F9D62000000001 > 100.2726 > 40.6 > 10006869 2 18335130974281945931 10050765 1 18410574016519209408 100830 39 18337951303216396056 10411042 1 17762056940370664203 10670039 82 18190467241514301404 10871710 139 18412537717989054253 10937287 8 18338514110781294653 1100329 8 18121220046515377079 11014199 57 18049445043254282072 11059048 146 18197787591646476872 11059845 2 18121748726903600328 11135609 187 18263629694472999581 11211813 163 18336845134616035492 11513181 2 18272651203650981311 12107183 9 18190728753520307346 12173636 292 18410569574621504359 12788726 201 18189887798185181259 12925494 130 17330271672266100553 138480 1 16969702188122043507 13911987 19 18263623170464409415 13974486 27 17692543625515848540 14251764 75 18126012567992058329 14363568 33 16677548255955095186 14466204 15 17688863142804424394 14508225 48 17837198643461066047 14790565 3 18194968448132750321 151778 21 18050003290360997737 15320467 1 18410855490389053608 15400415 2 18266740177875560968 155225 5 18411419540154763624 15961568 22 17547002392053060968 16087824 20 18339360881835312967 1768 85 17907591229165532025 19315092 285 13697598787084748613 19611394 137 17393612801574412867 20101258 96 17976547435339091403 21033650 10 18117020942921020758 21133410 127 17825675443674648332 21796203 349 17394485779730945379 21859007 373 18128809936891323968 21860390 5 17119156634901556151 23569943 247 16372937038926878730 23845131 108 18190746319904444251 469060 322 18121515805873248907 5048184 11 18339359647929024073 508706 21 18270671078020253360 550186 7 18271536406682543350 5776283 40 18050306786004326526 5895379 119 18189632690613593988 6371009 1 18049415107622320827 653340 110 18267578186456128224 6608658 132 18198892798495762087 6700243 42 17479215228152227654 7288768 16 18040719143051099299 7808743 9 18410291432544358712 9777508 108 18411974771914200000 9981440 41 18264487291713588635 > 507.5 12.01 7.01 0.7 16.65 1.24 -0.01 -12.6 0.37 -8.21 0.11 0.07 -0.19 -0.17 > 1103.188 > 274.9 > 2 5 10 $$$$