16682662 -OEChem-05112411253D 45 49 0 0 0 0 0 0 0999 V2000 2.3039 2.2470 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -0.2721 1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 -0.4115 -2.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 -0.5557 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 -0.1225 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -1.0849 -0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 1.1551 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.9898 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.4384 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -1.0409 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.3970 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -0.4276 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.7027 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 0.0925 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 0.3275 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 -0.2409 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.3120 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 2.0639 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.9197 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 2.0088 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 1.4884 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 0.4965 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.6865 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 -0.7878 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -1.8747 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6048 -1.0004 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.0427 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -1.4630 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 -2.0924 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -0.9975 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 0.3074 3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 1.3773 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 0.8012 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 -0.6762 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 2.2813 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 2.8232 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.9742 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.0673 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 2.1986 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 1.3384 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -2.5447 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 -2.8762 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1410 -0.8520 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 -0.3039 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 -2.0122 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 16682662 > 0.8 > 1 4 3 2 > 31 1 -0.34 10 0.3 11 -0.02 12 0.29 13 -0.14 14 0.09 15 0.28 16 0.28 17 0.54 18 0.42 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.14 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 0.59 6 -0.71 7 -0.09 9 0.3 > 3.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 5 5 6 7 8 12 rings 6 1 5 7 11 13 18 rings 6 11 13 22 23 24 25 rings 6 2 4 9 10 15 16 rings 6 8 12 14 19 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00FE8EA600000001 > 81.6251 > 45.952 > 10 15 15841549703871036163 10076449 9 18411144611377274190 11089746 13 16415473861880771921 11524674 6 18113339726220212443 11545043 162 17385719192859857573 11796584 16 16298386890076624473 12236239 1 17846779637392376999 12422481 6 18059020475578069981 12596602 18 18131070480683209603 12616971 3 18202561808504265901 13257819 101 13686024155275574057 13402501 40 17749395866587397435 13668630 136 14851606566045503746 13673619 4 18113337496836279676 13685833 64 18334011688186044314 13690498 29 12252194030447773339 13782708 43 17385719209850043603 14251764 18 17917428752275874398 14341114 176 18409166619301054660 14739800 52 16557329660440249040 14849402 71 17774152548061468728 15238133 3 16559037098950189256 15461852 350 14764337250571067029 15510800 12 17096380591378100387 17844677 252 18333450936749905557 1813 80 18338249201478043437 18335252 98 17385730201520374610 21033648 29 18042384946222815645 21130935 74 18272929461760723546 21150785 3 13912327884655949874 21267235 1 18411699856064492398 21623969 137 18333171652370097826 21792934 111 18339912766734219673 21792961 116 17822280241507635966 2297311 6 16443062799081152381 2303208 19 17748825219777845615 23522609 53 18128558109003439816 23559900 14 16081659988367351221 23845131 108 17334507003508607713 25147074 1 17988074629213201061 2838139 119 13758069671801805147 29717793 49 12685085969637855400 3004659 81 14562534011473934079 3178227 256 18334858316719469954 3383291 50 18259981561835921114 345986 75 18058439929275421858 34797466 226 16443352000456193324 350125 39 18413386523280003900 46194498 28 17312819395023016596 5104073 3 18339914906081205080 59755656 215 17312821567654105867 6009941 240 17895194351769132213 636775 8 17676779699610957482 8863177 126 17822860886700164106 999808 66 18041001717381584818 > 502.52 18.28 1.79 1.36 0.48 0.67 -0.23 -7.19 -7.2 -2 0.09 2.89 -0.07 0.06 > 1120.398 > 266.1 > 2 5 10 $$$$