6891506 -OEChem-03292406513D 36 37 0 0 0 0 0 0 0999 V2000 -5.2963 -2.0785 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -1.6758 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 0.1876 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 0.7366 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.8209 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 0.1023 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -0.5035 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -0.9428 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 -0.7864 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -0.6599 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 1.8623 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 1.4230 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 0.2550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 0.6645 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 1.5794 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 1.7060 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 1.1162 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -0.1960 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7065 -2.2958 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 -1.3150 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -1.3311 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -1.9767 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 2.8993 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 2.2526 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 0.1069 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 0.9554 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 2.3911 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 2.7376 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 2.1836 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -1.2647 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1741 -1.9033 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1741 -1.9041 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 -3.3790 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 -0.7704 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.2455 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 -0.7685 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 6891506 > 0.8 > 1 11 8 4 6 3 7 2 10 5 9 > 30 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.3 18 0.3 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.06 3 -0.45 30 0.06 4 -0.45 5 0.09 6 0.09 7 -0.15 8 -0.15 9 0.08 > 5 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 006927F200000001 > 69.0048 > 31.918 > 10299344 5 18408326583463541222 10595046 47 18408324397277974640 11287383 113 18412545418264327824 11315181 36 18413673500389207337 11524674 6 16702303477520159223 11719270 70 18131065996742900078 12091667 2 17095808733023981701 12107183 9 17617658756777836665 12166972 35 18334298682090963004 12236239 1 18409449193425565108 12596602 18 18412825797913608536 12616971 3 17203601614547985428 13073987 5 18343020012395604728 13167823 11 18410571786138771095 13288520 33 18410293610488299509 13668630 136 18272937094523854478 1420 363 18410577292286825061 14251732 16 18339642342613026248 14251764 18 18187363238700475720 14461889 52 18266453390445110392 14729087 3 8646768880837680598 14933364 13 18410576180017298716 15183329 4 18187362099600732362 15716309 27 18272652372488408455 15778101 99 18339925905746007937 15880784 105 18410859871207560585 17834072 33 18410575093327119888 17844677 252 18411987961474202089 18222031 100 16588022424835093468 18681886 176 18410569604886183352 19489759 90 18186520999481630817 20028762 73 18411698760526780042 21130935 74 18342174432694211754 21236236 1 18411138052651054771 21267235 1 18410579491299531106 21315763 129 18410856546903159004 21315763 28 18410292518769962838 21623969 137 17632581539112020654 220451 1 18041000596373638185 23035841 295 18410576171743505129 23081809 10 18040722458845167660 23402539 116 18407757028130123621 23522609 53 18122096223227066693 23536379 177 18411419492545503064 23559900 14 18339634659760871065 3004659 81 18334012774981646912 314173 85 14549019879301653577 4073 2 18113907082324191442 4214541 1 18410856542935096289 465052 167 18201722843205288094 5104073 3 18273213097058096401 559249 180 18409446973592013855 7495541 125 17846213397098628216 9996256 80 18409729568895812214 999808 66 18041289872024360923 > 389.89 21.16 2.08 0.6 5.63 0.43 0 8.78 0 -1.77 0 0 -0.01 -0.01 > 824.917 > 218.8 > 2 5 10 $$$$