11958770 -OEChem-05102415583D 42 45 0 0 0 0 0 0 0999 V2000 3.0513 -3.6513 0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -2.2326 0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.1043 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 -3.1748 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2030 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -0.6585 -0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -3.0588 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.9548 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 -1.1168 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -0.1274 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -2.5633 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -2.5446 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -1.3362 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 1.0516 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 0.1613 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 1.4066 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 1.8072 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 1.7952 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -0.3292 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 1.4747 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 0.4858 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 2.2897 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 2.5174 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 2.9181 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 3.2731 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1268 2.6663 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -1.4820 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 0.8279 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 1.5435 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 -1.3891 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -1.3480 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.8930 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -4.0598 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -2.4951 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 0.0895 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 3.3088 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 2.7941 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 3.5068 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 4.1381 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4630 3.2104 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9637 2.0752 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 3.3919 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 28 1 0 0 0 0 17 24 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 11958770 > 0.6 > 1 4 2 3 > 39 1 -0.57 10 0.14 11 0.5 12 0.62 13 -0.14 14 0.03 15 0.1 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.06 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.4 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 5 -0.49 6 -0.46 7 -0.85 8 0.51 9 0.45 > 3 > 9 1 1 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 7 11 cation 5 2 4 8 9 11 rings 6 14 16 17 23 24 25 rings 6 15 18 19 20 21 22 rings 6 2 3 8 10 12 13 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00B679F200000001 > 104.4168 > 45.811 > 10050765 1 18410575110592203594 10411042 1 17689434889310277650 10554248 39 18057029230409110301 10595046 47 18413101776091783415 10937287 8 18410572928927658626 11331351 85 17627778722631451090 11720765 8 17774451465289965628 1200032 147 17822302327216331100 12390115 104 18267314294531863974 12422481 6 17240751900573768268 12788726 201 17489314044505240921 13140716 1 18334287656762247186 13540713 5 18339905095817452423 13785724 45 17692250733729652646 13878862 14 18118663466604991653 13944108 23 18198067980202248268 13955234 65 18189050906664687506 13965767 371 18114448038214267636 14251764 75 18410859879781833081 14257110 125 18410012169085480237 14347332 77 9655584006520422235 14429114 114 18341609292033669505 14565420 104 18260266318114222435 14739800 52 18272078414069824552 14790565 3 18412827954372319081 14840074 17 17604153730427171516 14848178 96 18411695491565557136 14849402 71 18335701577513127946 15142526 21 18261393326080741275 15198563 99 17483106434062711447 15475509 35 16154264980219111146 17810953 82 18409729539110752404 18222031 100 8935010286713087988 21033648 144 18260258647365961391 21033648 29 18125154098977473056 21315764 268 18191020098052015949 22122407 14 18198635328661032953 23559900 14 18058731282292525038 23569914 152 17414460311310224652 23845131 108 18260829323538728363 245318 6 17824278187364337293 2748736 6 18337943571653005069 283562 15 17975124658624271138 2838139 119 18201431536510580804 3411729 13 18408603643414364226 34797466 226 17846504703940917981 350125 39 18336544907294807308 38570 142 18340501014239622004 4073 2 18259991487715701731 44249763 50 17273122734150110328 5104073 3 18186514423380636987 5252454 2 18339068371842147308 5385378 56 18334853918609349720 54583773 228 18413384342797770325 550186 72 18410008862989869309 6058803 2 18198322015118572239 633830 44 18342171137816076975 636775 72 17982164832252329816 67856867 119 18338793399815019019 7288768 16 18113616832718894843 7808743 9 18339075007481996241 86090 222 14346620602488573872 960060 61 11743831499627591850 9849439 229 18409164454368538144 > 499.31 16.35 4.51 0.92 16.5 1.57 -0.04 -19.32 0.59 -3.56 0.79 -0.89 -0.44 -1.44 > 1106.777 > 265.7 > 2 5 10 $$$$