60187454 -OEChem-04242407123D 71 76 0 1 0 0 0 0 0999 V2000 3.7001 -2.8841 2.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 1.8690 -2.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 5.1298 0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6217 -0.5954 1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -2.0386 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -1.0673 -0.9026 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2526 2.4220 -0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.0667 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -1.7121 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -1.6008 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.6927 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.4864 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 1.0727 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 0.3853 -1.2095 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7073 1.4932 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -2.5790 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -2.7704 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 2.7071 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -3.8490 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -3.5657 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -1.3571 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 0.5928 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -4.1221 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 1.5255 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 3.4275 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 3.9430 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 -1.1544 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 2.7554 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 3.9449 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.2444 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -1.8765 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 -0.0567 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -1.6891 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.7792 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 6.3132 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4725 -1.3666 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.0393 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -2.6048 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2061 -2.4353 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.8607 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -2.7737 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -1.6027 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.8356 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -1.8025 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -3.4923 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -4.6949 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -4.3347 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9120 -2.9675 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -0.7695 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -2.4106 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 -0.1410 -3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 0.5265 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 -5.1681 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8971 -3.5121 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 0.6133 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 3.8902 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 2.9839 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 4.1801 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 4.8401 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 2.7732 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 1.9889 -3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.3267 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -2.5926 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 0.6540 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -2.2832 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 7.1589 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 6.3264 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 6.4662 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3180 -1.1212 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3704 -2.4393 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5045 -1.0939 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 61 1 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 60187454 > 1 > 1 13 21 17 10 8 27 9 30 25 7 16 5 11 28 15 22 20 18 19 29 23 4 3 24 26 6 2 12 14 > 40 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.68 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.51 55 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 7 0.05 8 0.16 9 0.22 > 9 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 17 19 20 23 rings 4 5 8 9 10 rings 5 7 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396633E00000001 > 115.0288 > 66.153 > 10411042 1 18339646616664856310 11227688 84 17980185401324967823 11297750 10 18187358797040050237 12107183 9 18198353857983927683 12166972 35 18273218569247611459 12660671 118 18129959947594534252 12788726 201 17972041340721272690 12988421 55 17764283425916158376 13383668 251 18338503261472826922 13540713 4 18042666382544743005 13631057 29 17823704062275295546 13673619 4 18041285370054576487 13785724 45 18342182120384802414 14068700 675 18201446817951641995 14444916 359 18121781897058092428 14739800 52 17559954492793217857 14790565 3 17833552675239941421 14849402 71 18340495546714469112 14955137 171 18269275673273825014 15064981 194 17833848071275595700 15347590 135 18188479182963727090 15420108 30 17984136234481770439 15444296 121 18053387587199141825 15775530 1 18042100129423659356 15927050 60 17981046624372853726 17980427 26 18055349391047302948 19319366 153 17913492612291836288 20028762 73 17257939724074954390 20101258 96 18196087751270220796 20511986 3 17987233516652497521 21033648 29 17603857958542821375 21639891 77 18118681015772595932 21927370 108 18198343957821124258 22182313 1 17677592277052063279 22311459 1 18338800138924940688 2260408 40 17988911289407126698 244849 19 17896017945833001087 3411729 13 18270405034707815865 3418910 222 18266181631433593158 4353968 344 8858229186776785016 437815 12 18335707083587517091 4516262 110 18123461937417803365 5171179 24 18335977606302372053 5385378 56 18266740366605299401 6086070 43 18336542695486993553 86090 222 17458626739219038051 9962374 69 18342175592404485847 > 702.44 15.08 7.06 1.68 23.76 9.68 0.73 -17.23 -5.04 -16.15 -1.23 0.89 0.01 1.93 > 1533.995 > 385.6 > 2 5 10 $$$$