9486925 -OEChem-03282407013D 51 53 0 0 0 0 0 0 0999 V2000 2.3038 -0.7271 0.6454 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.6614 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -0.4892 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 3.0429 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8541 1.2703 0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 0.0691 -1.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 0.5782 -1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 0.6756 -3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 0.0732 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -0.5443 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -1.0641 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -1.7051 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 2.1343 -2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 -1.9986 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.4446 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 1.4216 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -1.0919 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -3.1752 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 -1.3697 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.6800 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 1.2727 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -3.4531 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -2.5505 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 2.6351 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -0.8288 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 0.1476 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 0.8911 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 1.7208 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 3.9619 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 0.5871 -3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 0.1288 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -2.0629 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 2.2486 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 2.7105 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 2.5716 -3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.1934 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -3.8862 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -1.4452 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 2.0232 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -4.3723 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -2.7722 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 3.4135 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 3.0753 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 2.3860 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 -1.7047 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 0.0313 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 1.1419 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 1.1367 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 3.8353 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 4.9767 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 3.8180 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 9486925 > 1 > 1 10 14 5 26 24 31 16 22 6 3 21 30 13 29 25 9 2 4 12 18 20 28 7 19 23 17 27 15 8 11 > 37 1 -0.24 10 0.62 11 0.12 12 -0.18 14 0.03 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.34 28 0.66 29 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.42 7 -0.63 8 0.3 9 0.65 > 7.4 > 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 1 6 9 10 11 rings 6 14 17 18 19 22 23 rings 6 15 16 20 21 25 26 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0090C24D00000001 > 80.5336 > 30.455 > 10190108 129 17023748892955210682 10764073 3 18411412878791629276 10906281 52 17531544173674061294 11720765 8 16908643065217079743 12107183 9 18113339708396010838 12422481 6 17603865576664960511 12633257 1 15864364566348228155 13103583 49 16515975838639933667 13257819 101 17489587878555302557 13631057 29 10375866351562224391 13673619 4 12612755722185570063 13911987 19 15338843113690801706 14223995 32 18339078164505245481 14251764 30 10809351040064313345 14767858 380 13254793533991661912 15082195 135 11527657640405425586 15131766 46 15577277789732457439 15419008 42 17846224314947705934 15475509 8 17896058584798218806 15484559 13 14176427064348966187 17980427 23 18262235633085256318 19304671 126 17271733772235226881 21054139 6 12031788041681333156 21774942 28 17774165569943231105 21792965 301 17345459402004764000 21859007 373 18339083666172949444 22849341 161 17095243648492686484 23522609 53 17604733152059571308 23559900 14 17630636507743894134 23569914 2 17198495469352917872 23569943 247 17097183126975541970 23845131 108 17248054655127201156 249057 25 17969229000546454175 2838139 119 18343298159141614153 312425 54 18334286604990690514 33382 64 12251897092850474040 3459 39 18336817611837991169 4144715 1 18267589181387653610 5104073 3 17313954159119663864 5283173 99 18272090538720017427 6058803 2 17389117933425066143 6201320 77 14274292510982776385 6371009 1 18260832610016599061 6697151 62 16628579990195752014 9981440 41 18335434435227471435 > 567.22 17.69 3.7 2.02 1.73 1.19 1.73 11.2 -9.7 8.15 -0.23 -2.31 1.08 -0.81 > 1203.533 > 319.2 > 2 5 10 $$$$