60190380 -OEChem-04252406593D 67 72 0 1 0 0 0 0 0999 V2000 6.6753 -1.0743 -1.4664 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.9393 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 2.4319 1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 5.4755 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -1.5233 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -0.7596 0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 2.7248 0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.6906 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -1.1886 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.5182 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -1.2130 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 0.8399 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 0.7101 0.7919 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6645 1.3960 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 1.8496 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -2.7139 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 -1.7219 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8052 -1.2140 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 3.0304 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 1.1930 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -2.2352 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -1.0330 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.9160 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 -2.5405 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -2.2797 -2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -2.6232 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 4.2602 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 3.1402 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 4.2941 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 -1.8753 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -3.2876 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 -1.7918 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -3.2043 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -2.4562 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 6.6219 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -0.4477 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -2.0603 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -2.5073 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -1.0282 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -0.8084 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -2.3047 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 0.9518 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -2.8995 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -3.5979 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -0.2884 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 3.3889 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.3204 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 0.4885 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -1.8154 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6777 -3.1628 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.9083 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -0.1464 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 -1.8574 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 -3.5644 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -3.1197 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3309 -2.1298 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 1.0365 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 5.1215 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 3.1810 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 2.7186 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.3530 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -3.8719 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -3.7211 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4558 -2.3909 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 6.5135 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 6.8646 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 7.4700 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 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 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 46 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 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 60190380 > 1 > 1 80 45 35 16 42 61 69 77 76 73 65 30 7 54 32 74 58 83 79 27 64 72 71 70 15 57 51 46 63 44 17 23 8 59 84 43 11 75 2 67 55 19 37 52 13 20 21 6 50 47 36 14 66 82 28 31 40 18 49 56 39 34 38 60 12 62 9 85 81 4 5 78 41 26 25 48 86 3 53 68 10 24 29 22 33 > 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.41 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.28 23 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 46 0.27 5 -0.69 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.21 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 18 21 22 24 25 rings 5 7 12 14 15 19 rings 6 15 19 23 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966EAC00000001 > 105.1866 > 66.157 > 10290309 65 17331123793481246666 10411042 1 18409446960201047722 10622 236 18272646879067007591 10675989 125 18051133888762024364 10940486 97 18272371915350524601 11135926 11 18050006889991724697 11488393 25 18264488575724310291 11621639 179 17679567953967623357 11763715 3 18265625286190652398 12788726 201 17828226315213852642 13009979 54 18060420218610628571 13540713 5 18129395924695555473 13757389 114 17981896237306967825 13782708 43 17774710966682252898 14068700 675 18130496492600832347 14508225 48 18409720738633033695 14790565 3 16967742858782207312 15021287 119 18340218405982551499 15198563 99 18267018354347868510 15439362 3 18192427700389240917 15927050 60 17691695897522750678 15968369 26 17899700352182481352 16664035 7 18338219472726958322 16992727 255 17754162099438794829 17627616 140 17836081547641087742 17686467 74 18343010096123467570 17852330 134 18337934758996779973 18365409 1 17630320836976160849 2132832 1 18272651255580640427 21344244 246 18195241341664505622 21927370 108 18337680715254040819 23559900 14 18335698415911010491 24771293 8 18343301479620546904 24771750 20 17974298912654122414 249057 3 18270114609821211005 25147074 1 18130803277977548227 255183 313 17766850429184372601 3380486 145 18121794832712701907 3504750 166 17686325479138168554 3882209 13 18263905718808422904 4015057 19 18260554432562032306 4280585 95 18338505348853254339 45266715 3 17979922927826451860 46194498 28 18118939607902259735 469060 322 18271526390376443759 504843 32 16896242214274739876 5171179 24 18335409180192023101 57527293 21 18057050099355072562 5969126 39 18340758239921195462 6058803 2 18200329826382406289 6608658 132 18337965476444826254 6669772 16 17907302405061642260 6700243 42 17843143423817430046 > 680.46 13.54 7.48 1.63 2.04 14.52 -0.14 -19.15 -4.32 7.12 -2.11 -1.89 -0.55 -3.62 > 1495.241 > 373 > 2 5 10 $$$$