323263 -OEChem-06181302283D 43 46 0 0 0 0 0 0 0999 V2000 0.8977 2.2599 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -0.5303 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 0.7584 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.2086 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 1.1916 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -1.8685 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 1.5818 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -0.8474 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -0.2169 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.5141 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -2.4944 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 0.0543 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 0.9862 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 2.9794 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 0.0906 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -3.7853 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -3.7657 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 1.7745 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 3.7676 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 0.6504 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.2704 -2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -4.4111 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.6866 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 3.1651 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 0.9663 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -1.9343 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -2.0390 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -2.0039 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -0.0943 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 3.4894 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -0.1222 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -4.2879 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -4.2531 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 1.3056 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 4.8506 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 0.8765 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -0.0629 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 0.3318 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -1.3332 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -5.4009 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 0.9328 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 3.7788 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 1.4306 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 6 10 2 0 0 0 0 6 11 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 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 323263 > 0.6 > 1 8 7 2 4 6 5 3 > 40 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.04 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.11 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.1 40 0.15 41 0.15 42 0.15 43 0.15 5 0.71 6 0.04 7 0.04 8 -0.15 9 0.03 > 3 > 5 1 1 acceptor 4 2 3 4 5 rings 6 6 10 11 16 17 22 rings 6 7 13 14 18 19 24 rings 6 9 12 15 20 23 25 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0004EEBF00000001 > 74.2392 > 25.374 > 10074138 170 18264745770934230226 10319926 262 18269535253150469472 10411042 1 17905888428745347963 10815517 723 18129669729135410171 11056379 131 18337961215684404142 11101153 10 17902796598391326260 11578080 2 17344622880024238747 12160290 23 18269294463666002819 12363563 72 18048878799404219466 12553582 1 18048887578285886434 12788726 201 18263072357519341291 13052359 8 18408882941016690091 13140716 1 18193555799134573577 13583140 156 15051192180209710450 13757389 114 18335996289141487780 13955234 65 17546170701821982305 14178342 30 18336256921089926562 14790565 3 18266741272959846081 15042514 8 18337675334023515315 15131766 46 15793163556197779100 15927050 60 18339074874333618691 16087824 20 18410572921392603111 17539 30 18269268131337705055 17980427 23 17822571724723510492 1813 80 17910409607663110222 19301679 30 18335986483821432306 19427546 20 18264213672226975652 20101258 96 18121226634129903235 20197701 30 18264485083884022557 20505436 4 17822585902167701432 21033648 29 18271516499077434600 21041028 32 17975416025179170067 2132832 1 17970909101225760708 22182313 1 17988378039025904638 22224240 67 18341620274839480409 22956985 138 17393322105719233091 23227448 37 18411981394759376596 23366157 5 17326059451798345089 23557571 272 18272375308395482228 23558518 356 18043534034520997480 23559900 14 18343027653943693102 23598288 3 17896908596910687187 3759504 43 18336266756274682541 394222 165 17971752160160860705 4015057 19 17059782109442845478 5219985 13 18264204704024402013 5486654 2 18411135814809848997 59025328 239 16837661244200857927 5969126 39 18055623164857669998 59755656 520 18337383830065845710 633830 44 17912920587288666453 7808743 9 18409167719082214448 9658208 31 18341896247155657648 9981440 41 18190464853312193665 > 508.62 10.29 5.16 1.32 11.49 3.78 0.27 -7.12 -0.21 -10.24 -0.11 1.4 0.68 0.45 > 1132.729 > 271.3 > 2 5 10 $$$$