9576686 -OEChem-05072406583D 42 44 0 0 0 0 0 0 0999 V2000 1.6131 4.0642 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2744 -2.3637 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 0.6660 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 1.8465 0.4854 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 -0.1483 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.3899 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.9401 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 0.4385 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 1.7390 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 1.5986 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 0.4619 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 2.9789 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 -1.4355 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -1.6949 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 2.8218 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.0544 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -0.7671 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 1.4858 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -0.9705 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 1.2826 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -2.6913 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -2.9507 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -3.4489 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 -1.3016 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -1.1157 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -0.4906 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.4864 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -0.8567 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6241 -1.3201 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 3.7040 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 -1.5741 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.4550 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 -1.9472 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 2.0901 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -0.0090 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.0791 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -3.5408 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -4.4267 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 0.6471 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5417 -0.3157 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6339 -2.0418 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 -0.8594 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 14 22 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 9576686 > 0.8 > 1 3 9 6 8 2 7 5 4 > 39 1 -0.57 10 -0.15 11 0.1 12 0.56 13 -0.15 14 -0.15 15 -0.14 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.06 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.46 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 0.37 4 -0.49 5 -0.55 6 -0.03 7 0.03 8 -0.14 9 0.44 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 11 16 17 18 19 20 rings 6 6 8 9 10 12 15 rings 6 7 13 14 21 22 23 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 009220EE00000001 > 88.1399 > 40.602 > 10411042 1 18338234839724252026 11719270 70 18338515374172248968 11963148 33 18124308565508376927 12107183 9 18126014771484185785 12363563 72 18266189331602897818 13073987 5 18272089405176231489 13533116 47 18411419548627952129 13540713 5 18198925646690932872 1361 4 18267021842305151183 13782708 43 18186803578375966291 13955234 65 18127690641526104224 14118638 360 18343588464218144769 14251740 57 18131355172553481918 14344974 204 17762048845212665962 14347332 77 18411980239687174981 14866123 147 17835806296119487688 15183329 4 18413395341285212257 15250474 111 17985817362117579911 15352361 1 18266743485357892802 15483637 11 17978230787499564155 17492 89 18413109433295889420 18335252 98 18116156765272705611 1979834 28 17131837534195677366 19958102 18 17968086552262677063 20028762 73 18272932683033987086 20645477 70 18409449206468651048 21279426 13 18261385616825285309 21307412 95 17837215878837062972 21344244 78 18059847364294162256 21682296 61 18409171013574954875 221357 26 18334293180184810381 2303208 19 17676497181004108363 23081809 10 17917435358864068633 23522609 53 18056508199458499041 23559900 14 18409442587945426473 23569914 152 17832391256860111167 255183 451 18341622473450818166 3004659 81 18334859403013632714 3014965 18 18410571812641778487 3421961 26 18412261723359347856 34797466 226 17023184985219073733 4073 2 17970350536565596403 44062 13 18263643965952302997 46194498 28 17894629300669362212 465052 167 18343867718532681127 5104073 3 18131352986114643385 5207 123 18339644425941099268 5309563 4 18268433425966225046 5718773 13 18338795598664837682 57359948 33 17676202502622930836 59682541 52 18335979852659841565 6025842 7 18337675338324069172 6695519 79 17404605744534742329 7970288 3 18194119612641074586 960060 61 17749402429608219886 9709674 26 18262243321039597771 > 487.81 18.12 4.12 0.95 30.21 1.14 0.05 -16.8 2.49 -6.76 0.41 -0.8 -0.48 -0.06 > 1056.917 > 264.3 > 2 5 10 $$$$