55432870 -OEChem-04242423313D 44 45 0 0 0 0 0 0 0999 V2000 8.1771 -1.4522 0.7388 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 0.5526 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -0.9921 -1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9552 0.1956 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.6308 0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7183 -1.5704 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 1.9830 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.0888 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -0.1492 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 3.0371 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 0.9443 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -1.2874 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.0796 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 0.0869 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -0.0899 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7656 0.4238 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -1.8079 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 0.8300 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -0.5114 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 -0.9523 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 0.3979 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 0.9891 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.3523 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -0.5080 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8264 -0.5667 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 2.0749 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 2.1703 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 4.0369 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 2.9358 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 2.9884 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 2.0202 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 -1.9799 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.3342 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -0.3801 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 1.0893 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -2.8786 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 1.3247 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.0957 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 1.5780 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 -0.8059 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 -0.3221 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -1.4866 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5874 -2.1867 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5457 -1.7261 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 55432870 > 0.8 > 1 130 173 61 17 100 167 182 156 185 115 148 87 112 64 15 140 111 186 116 101 99 170 10 180 165 80 174 168 155 102 120 23 145 128 187 96 162 164 178 14 89 31 160 73 30 28 25 127 49 121 88 47 71 57 113 144 171 161 60 129 79 124 74 149 181 52 90 141 56 72 66 94 97 139 131 53 104 175 59 176 107 22 9 117 5 147 84 37 103 40 46 70 142 16 50 153 2 125 114 75 135 108 77 110 126 35 151 18 76 82 136 85 68 98 119 166 32 44 133 91 106 48 123 69 177 92 105 163 55 134 83 109 7 159 184 132 62 179 95 54 183 8 42 146 27 158 67 86 13 34 169 43 154 118 41 3 150 45 137 4 81 93 26 19 39 143 21 172 157 152 36 29 51 78 11 20 12 138 38 24 122 58 65 63 33 6 > 36 1 -0.19 11 -0.15 12 -0.15 13 0.03 14 -0.14 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.19 21 0.08 22 -0.15 23 -0.15 24 0.34 25 0.57 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.37 5 -0.48 6 -0.8 7 0.3 8 0.12 9 0.62 > 8 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 13 18 19 21 22 23 rings 6 8 11 12 16 17 20 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 034DD6A600000001 > 88.4184 > 30.454 > 10 15 17989207061738816051 10162869 55 17632285797124163437 10299344 5 18343018908435736327 106641 1 18408603686126504354 10688039 33 18187079517261535420 11135609 127 10159400025508731250 11456790 92 17632579353147584819 11638347 137 18335422356982823475 11646440 116 16056881338135684818 11724838 91 18060134362345139839 12166972 35 17894915143823127909 12236239 1 17989198266415940316 12516196 113 16805321093606827700 12616971 3 18130500916316602709 13073987 5 17059786503062455475 13533116 47 18333731325115285457 13668630 136 16008751316642694515 13673619 4 17603865589692423884 13685833 64 18040715861638088412 13885169 127 17676483913918787093 14170010 4 18408037429750209876 14251764 18 18060699502895399077 14251764 46 17385724695298370011 14341114 176 18411415116343041564 14729087 3 14620795990405925563 14849402 71 18270959167542570704 14931854 50 11818989664916500085 15419008 47 17458053872571472965 15690457 1 18113335328078371979 15716309 27 18335138709016203671 1577012 14 17917706963183435756 16120349 18 17458349680333630156 19301679 30 18197497325546632534 2026 5 16516797062516072922 21033648 29 17604407670669019764 21150785 3 10665225960768510531 21267235 1 18411980222950021286 21781055 127 16773258243788068816 21792934 111 18131064927617822793 246663 6 17603587417392504570 3178227 256 18409731763803617490 33532 11 17967810526934664650 34797466 226 16587746447806769020 3545911 37 17346880043935636332 3633792 109 9150904883784391413 4093350 32 14764355903054501342 5104073 3 17845363513428515179 5385378 56 16415485908926616262 5758199 1 15410897353802467543 5937810 71 11383570954108034491 59682541 35 17918273186424033059 59755656 215 16370723712401497651 59755656 520 18335695070558865007 > 479.64 25.07 1.77 1.16 21.79 0.89 0.16 -10.02 -10.29 -2.72 -0.08 1.19 -0.12 -0.63 > 1010.283 > 270.6 > 2 5 10 $$$$