54677752 -OEChem-04242419583D 45 47 0 0 0 0 0 0 0999 V2000 2.8074 -1.7710 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 2.3274 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -1.8705 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 2.2484 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 0.2580 -0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 2.2347 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 1.7489 0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -0.4160 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 -0.8491 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -1.5318 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.5564 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 0.1763 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 1.6460 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -0.4335 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 0.1581 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 -1.8980 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 0.5860 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.6339 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -0.5087 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 1.5004 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -0.5015 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 0.1276 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -1.7426 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 0.3611 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 -1.9826 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4591 -0.9454 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 -1.2870 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 0.2687 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -1.5308 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 0.0254 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -2.4375 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 -0.8651 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 -2.5863 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -2.3865 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0785 -1.0067 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 3.2357 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 2.3183 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 2.6546 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -1.5736 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 1.1644 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -2.5638 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7076 1.1679 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -2.9903 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5255 -1.1542 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -2.2219 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 45 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 24 2 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 54677752 > 0.8 > 1 14 20 21 10 7 6 4 18 13 17 11 16 5 19 9 8 15 2 3 12 > 32 1 -0.57 11 0.62 12 0.03 13 0.69 15 -0.05 17 -0.15 18 0.62 19 0.08 2 -0.57 20 -0.3 21 -0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.53 36 0.37 37 0.15 38 0.27 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.42 6 -0.49 7 0.03 8 0.3 > 5.4 > 11 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 5 7 14 15 17 20 rings 6 14 17 23 24 25 26 rings 6 5 6 11 12 13 18 rings > 26 > 0 > 0 > 2 > 0 > 0 > 1 > 41 > 034250F800000001 > 67.5905 > 55.912 > 10 15 17917705825401873170 10299344 5 18186804668991515814 10595046 47 18342461461057886773 106641 1 18343294874161435666 10670039 82 15213294188767238823 11524674 6 16128662981437617615 11646440 116 17418377995266170066 11719270 70 18202002123042864486 12166972 35 18260553350462635501 12236239 1 17988931089179733573 12592606 108 18335138666404459202 13782708 43 17967532359119577802 13862211 1 18409167705853914446 14251764 18 18409449206784999804 14341114 176 18341341063041177637 14849402 71 18341332313945642464 15183329 4 18341341040785716708 15196674 1 18413675720855689621 15419008 145 18337665305253981808 16728300 4 17753309995476934922 17844677 252 18342469144638737485 19301679 30 18194396690256888186 20028762 73 18343586226730087814 21267235 1 18342465832659380604 21315759 40 18041002825609468246 21315763 129 18410576167143037397 21315763 28 18410293609691649507 21792934 111 18272079487658771720 23081809 10 18187937187084187845 23522609 53 18045252437898836029 23559900 14 18267862960342047849 23569943 247 17677604272521694858 3004659 81 18407762542683508680 335352 9 18411705392045209302 34797466 226 17203059576642648333 350125 39 18343586278585738421 3545911 37 18341336669247565661 4073 2 18187935040181009507 4214541 1 18341618110064971981 4325135 7 18272654567443433335 4340502 62 14979959160179161060 5104073 3 18342462581411524416 59682541 35 18059847364789754834 59682541 52 13479127957571435226 59755656 520 17821445794551975739 6081469 158 18040148518650451287 7495541 125 17561084760913804489 9996256 80 18341896329034284405 > 496.65 22.2 2.34 0.83 0.31 0.56 0.15 -10.37 5.52 1.5 0.15 1.03 -0.26 -1.55 > 1073.529 > 270.2 > 2 5 10 $$$$