4119748 -OEChem-05241310033D 51 52 0 0 0 0 0 0 0999 V2000 5.8535 0.6338 1.3693 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 2.5375 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -2.3635 1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 -0.2212 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.0546 0.9609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 0.2947 1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 0.0539 -0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.0873 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.7827 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 0.1925 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 2.9829 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -1.3804 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.6214 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.9314 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 0.0446 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.5346 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -2.1548 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 3.6144 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 -2.0296 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 -1.7580 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 -2.0680 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 0.2902 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 3.0782 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0413 0.1493 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 0.4556 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 -0.0801 -2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.7894 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 0.7743 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 2.1150 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 1.0759 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 1.1969 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -0.5390 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 3.7230 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 3.4471 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -1.3011 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -2.3959 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 4.0932 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 4.3555 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -2.4142 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -2.7157 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -1.0440 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.5065 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -1.6917 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -2.2415 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 2.5851 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 2.3259 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 3.8826 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 0.5796 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 0.3430 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 0.3833 -3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -1.1531 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 4119748 > 1.2 > 1 131 103 39 66 94 130 19 164 148 56 138 44 36 61 49 146 161 38 140 152 97 109 169 117 112 173 113 121 21 43 168 78 96 52 89 160 59 123 149 20 54 174 98 13 171 162 85 132 137 33 4 147 172 99 95 67 124 111 150 105 107 108 69 115 12 30 31 11 28 60 102 101 143 126 58 48 81 88 18 87 151 35 15 34 9 133 26 47 145 57 73 106 125 62 76 14 65 5 120 104 40 118 24 50 29 127 16 37 46 79 90 154 10 116 22 136 74 135 153 7 157 129 128 27 159 41 3 82 64 86 77 25 165 55 144 167 114 68 23 141 42 83 92 71 51 122 170 2 17 45 119 6 163 63 134 84 100 158 166 72 139 75 32 156 80 53 93 155 110 91 8 70 142 > 30 1 -0.08 10 0.36 11 0.28 12 0.54 13 0.09 14 -0.14 15 0.57 16 -0.15 17 -0.15 18 0.28 19 0.14 2 -0.56 20 -0.15 21 -0.15 22 0.44 24 0.05 25 -0.11 26 0.18 3 -0.57 35 0.15 36 0.15 4 -0.57 42 0.37 43 0.15 44 0.15 48 0.15 5 -0.66 6 -0.49 7 -0.57 8 0.3 > 11 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 7 22 24 25 rings 6 13 14 16 17 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003EDCC400000001 > 56.0578 > 30.447 > 105312 117 18268150868367696397 11578080 2 18267030457560726079 12717326 150 15122402995443067396 12788726 201 18409439306616695603 13257819 37 18341608162662232565 13540713 5 18116133494338510898 14930077 153 18263369238142816269 15183329 4 17167857582941057118 15575132 122 18343586252462630542 17492 54 18194094376035294117 17844677 252 18343304803767393960 19958102 18 17846502521607259014 21236236 1 18410292514622870840 22393880 68 18059583456145005310 23402539 116 18339359763887730162 23559900 14 18120372314275668544 25147074 1 18042106692582113354 255183 451 17765428039380618799 4015057 19 16487246690880879680 4409770 3 18272364270514167293 46194498 28 17916306211861977024 484985 159 14405175197410227989 497634 4 17385728036102743070 5171179 24 17985246707351694497 53917941 68 18334287635249941657 59755656 520 17916320346108816073 7237137 82 18412262843686422664 > 506.37 15.41 3.53 1.98 27.62 2.69 -0.77 3.6 -6.49 -9.24 -1.04 0.69 -0.03 1.42 > 1030.22 > 295.5 > 2 5 10 $$$$