19139436 -OEChem-03282412153D 51 54 0 0 0 0 0 0 0999 V2000 -0.5855 0.7066 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 2.1693 -0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -1.3532 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4138 -0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 -0.8038 -0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 0.5633 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 0.3036 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -0.5515 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 0.7694 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.2014 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.5148 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -0.4745 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -0.5039 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 0.9415 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 -0.0873 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -1.5336 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7082 0.4988 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 0.2092 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 -1.5605 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8350 0.4717 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.3340 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9977 -0.5578 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 -0.7583 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -1.9239 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 0.4494 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -1.8474 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 -0.5911 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 1.2006 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.4755 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -0.8435 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0991 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 1.4247 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -0.4796 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 1.0416 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 2.4719 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 1.7370 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -1.4970 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -0.0110 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 -2.3278 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 1.3078 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1616 -2.3634 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5854 1.2526 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -2.0681 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 -1.5205 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 3.3106 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8752 -0.5790 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -1.7392 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 -2.8970 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 1.4088 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0483 -2.7428 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0600 -0.4772 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 47 1 0 0 0 0 6 25 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 19139436 > 1 > 1 78 77 70 25 47 88 85 56 30 79 91 40 81 13 82 100 10 89 36 58 92 95 64 48 59 50 99 94 2 74 63 62 98 84 51 54 67 14 18 83 16 38 61 3 86 71 11 52 75 68 35 60 80 43 72 21 26 42 49 8 55 65 5 9 33 22 53 32 57 23 7 29 27 46 66 41 39 73 87 93 90 12 69 15 6 37 45 20 44 97 28 96 31 34 17 19 24 4 76 > 37 1 -0.84 10 0.37 11 0.37 12 0.14 13 -0.14 14 0.41 15 0.1 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.62 20 -0.15 21 0.47 22 -0.15 23 0.1 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.9 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 6 -0.62 > 6.2 > 11 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 3 1 2 14 cation 3 2 4 21 cation 6 1 7 8 9 10 11 rings 6 13 16 17 19 20 22 rings 6 2 4 14 15 18 21 rings 6 6 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 01240B6C00000001 > 111.8012 > 55.972 > 10 15 13758354462065889415 10369192 42 12179841711058574011 106641 1 15410891872833243307 10670039 82 15647044946578286029 10674148 151 15719390633325579116 10883706 17 18198057187519483831 11135609 99 18200593721382526711 11135926 11 18040436573465006963 11315181 36 17346600781916836843 11719270 70 18413672404935423326 11724838 91 12463565184378381161 11796584 16 15792022207457336528 12166972 35 18413388752136045592 12236239 1 18272655653416083209 12592606 108 18408882962607967463 12643181 29 17676488371478025835 12838862 33 18187632622674647194 12857493 111 17603303752020105492 13073987 5 14692024517789257703 13177829 20 17132113550463645898 13533116 47 18411985793180252152 13685833 64 18260550013599333716 13885169 127 18261391109872191973 13914758 101 18260548896776390329 14150022 121 14836135321241848763 14251764 18 18060420226762758398 15183329 4 15864068754248456673 15188451 53 18201439160140685408 15419008 47 16877937248252585309 15461852 350 17561085812901268869 15690457 1 18273210902345722662 15728490 51 17275100652230749878 15849732 13 18202562882150988511 16120349 18 18341046415394963040 16126227 98 9583226245581212573 1768 124 18130790027909118238 1768 4 11599996657179420730 18335252 98 11239996772432726909 18603816 31 18130496527271924895 18608769 82 10952041260991658317 19841028 212 18187923916274352594 20028762 73 18343306950892794134 21267235 1 18335425626465421750 21792934 111 18334569149551589224 21792961 116 17241038817490222542 22224240 67 17490148612759474726 23559900 14 17895201072870639833 249057 25 18200890533698208753 249057 3 17822013133676597435 28498 318 18113616772414895879 3004659 81 18408881854542815339 3009799 131 17530685415857417680 3092352 35 10881400941600153761 335352 9 18260551138485522870 3633792 109 18334856096041880313 4112364 45 14907604749768409200 4149490 64 18264776631007715075 4339292 15 17895193239694395002 437815 12 17894912936283563341 57035037 87 14490484127519533934 5758199 1 10375869675571499501 59682541 35 15841545284713834938 5969126 39 18261107444277804165 59755656 215 16950558874411986579 6126387 218 18412259515387422737 9663363 56 17967247599294388232 9689198 14 8214145170264309003 99344 41 18272933800210358455 9953998 17 12751237026456946079 > 525.76 25.5 1.83 1.17 0.51 0.19 0.19 -11.61 -1.26 1.44 -0.33 -1.4 0.22 -1.61 > 1134.551 > 277.4 > 2 5 10 $$$$