70839259 -OEChem-03282412493D 50 52 0 1 0 0 0 0 0999 V2000 -1.0318 -0.5416 1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -0.7300 -0.4247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 0.9605 -0.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 -0.2866 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 -0.3837 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 1.1701 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -0.8940 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5368 0.2651 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 1.8165 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 1.7101 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 -2.3646 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -0.5653 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -0.4218 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -0.2929 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.4355 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -1.2821 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -0.0084 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 1.0703 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.1835 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 1.2710 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -0.7187 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 1.4567 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 -0.5332 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6263 0.5545 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -0.8485 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 0.0993 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4731 -1.4273 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 1.2373 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 1.7519 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 -0.3681 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -0.3109 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2893 0.2330 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 2.8708 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 1.3306 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2425 2.1221 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0490 2.3172 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -2.9265 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -2.5079 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -2.8264 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.8153 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 0.4710 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -1.2807 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.4251 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -2.1817 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 2.1002 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 1.9827 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 -1.5636 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 2.3000 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 -1.2319 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6715 0.6990 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 14 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 70839259 > 0.8 > 1 152 37 178 156 137 176 119 76 47 171 121 141 187 173 38 6 85 159 146 66 53 166 30 39 132 84 19 135 158 18 96 160 192 69 130 144 78 46 117 77 81 90 9 179 95 118 191 172 168 122 86 49 7 98 44 91 183 67 45 65 107 180 15 157 59 26 184 72 14 136 175 120 89 87 181 139 92 55 12 165 8 99 126 68 31 75 149 133 177 56 83 127 188 57 28 73 62 60 190 13 43 88 186 163 164 51 182 129 5 155 106 142 58 20 79 82 64 194 147 23 25 97 108 170 17 112 103 114 80 167 143 71 123 138 110 115 174 116 41 32 40 111 162 109 34 48 104 94 185 101 131 125 21 54 93 153 150 61 33 10 189 22 169 124 148 29 24 100 63 128 102 11 193 70 105 27 74 113 145 36 16 3 161 154 50 140 52 151 134 42 4 2 35 > 24 1 -0.57 12 0.57 13 0.2 14 0.17 15 -0.15 16 -0.15 18 0.16 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.62 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.3 > 7.2 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 19 20 21 22 23 24 rings 6 3 14 15 16 17 18 rings 6 4 5 6 8 9 10 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0438EBDB00000001 > 55.2127 > 30.447 > 10 15 18408321107818264112 10066227 49 8790621303279006632 10299344 5 15140681379843151576 10554248 39 16200439070096706532 10595046 47 12103578454251234935 10835480 77 18271806796396095883 11089746 13 16845569829011373368 11315181 36 17132116862268689291 11524674 6 14201403789861212553 11719270 70 18342177752540582982 12236239 1 17489585688501919902 125118 31 18411703192684914688 13073987 5 18114744824717649139 13403585 85 18408603656615881149 13533116 47 18187922825405030042 13668630 136 11169909476749559568 13673619 4 8358253748770936711 13685833 64 12540694816896447518 14028597 1 16950837016515752880 14123256 10 13039187004914377069 14178184 131 13407379390431075537 14251764 18 16732704956220158155 14729087 3 18413387618849773825 14849402 71 16878801528943380588 15021287 119 15936415546115402103 15142383 8 18272086098483488088 15183329 4 13767923533427404992 15301273 46 18409169896709248270 15348495 7 18263926703696644232 15352257 5 12468641624957964129 15419008 47 18411132524227376432 15461852 350 17632574993887453039 15716309 27 13479134597015919601 16990350 14 17688594178904799892 17093844 174 18333447664585751187 1818759 1 14851879224292840272 18335252 114 17203605978477214872 20157964 124 17561085787548216318 20281389 69 18413108355248405681 21033648 29 18200015361692654112 21130935 74 18333730247696400706 21150785 3 13254796841179763897 21267235 1 11963389635246820006 21315759 40 14779555599553323155 21344244 181 12396574105994751704 21756936 100 18333446531299992927 21792934 111 18130779033298586400 220451 1 16515401885159901298 22224240 67 18411416232808061886 22288116 15 15123498247106804829 2297311 6 10087922969858171915 23035841 295 15068340124621509610 23081809 10 17240771734569307886 23522609 53 16299253249077696620 23569943 247 8428669815189074532 246663 6 13479134583703756304 2838139 119 17989200452138153541 300161 21 18201720652366155343 312425 54 17967529086486432610 4073 2 18041285464570198450 4093350 32 18336542725483862546 4325135 7 12967129406666001497 4403749 210 18058163006859185830 465052 167 12612750207901106458 504843 32 17203041989010171591 5104073 3 18190172400134927120 5385378 56 17385999529871124298 59755656 520 16225769640436091163 636775 72 18341614751654683361 7226269 152 18410292489417692849 999808 66 10953748776985798109 > 478.08 24.49 1.72 1.09 1.9 0.03 0.05 -8.72 6.14 1.42 0.12 0.08 -0.01 2.04 > 1010.61 > 265.7 > 2 5 10 $$$$