1023331 -OEChem-04192422233D 54 57 0 0 0 0 0 0 0999 V2000 1.0173 -1.2449 2.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -2.9091 -0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.1022 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -0.6388 1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 -0.7358 0.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -0.3053 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 1.0827 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -0.5371 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 1.1974 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.4239 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -1.1559 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 2.1056 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 0.5560 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 2.2278 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 1.4517 -2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -1.6394 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.9236 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 0.5921 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.4369 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 1.8996 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -3.5942 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 1.1063 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 3.0052 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 2.5246 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 3.3178 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 1.5455 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3706 3.8690 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -4.8894 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -5.0519 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -3.8188 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.0725 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -0.3554 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.2702 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 1.8455 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.2463 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -1.5446 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 2.7207 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -0.0373 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.9300 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 1.5474 -3.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.0845 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.5485 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 0.2747 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 2.7777 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 4.1748 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 0.6463 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 1.3424 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 2.3567 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 3.2893 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 4.6959 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 4.3120 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -5.6448 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -5.9548 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -3.4434 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 3 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 1023331 > 0.8 > 1 153 111 136 155 166 31 184 162 147 177 80 183 148 176 140 185 158 96 52 169 130 141 139 133 154 88 129 112 182 103 142 164 170 172 105 175 152 160 73 118 163 127 143 125 179 137 168 61 123 174 33 131 132 144 85 83 180 114 82 104 171 149 64 157 59 173 150 134 20 126 87 120 43 119 117 92 95 128 30 67 34 110 146 106 145 178 109 113 69 84 167 121 26 75 156 93 101 66 55 90 53 102 78 89 63 124 161 71 23 44 138 42 32 115 107 135 81 116 100 98 37 12 181 94 19 68 51 86 159 40 35 108 62 60 5 165 27 24 54 39 97 46 3 99 16 11 22 151 56 29 38 17 77 76 122 10 36 41 74 13 14 2 72 49 65 58 21 7 79 4 70 57 91 15 18 9 25 48 6 28 45 47 50 8 > 42 1 -0.57 10 -0.14 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 -0.11 18 0.54 19 0.09 2 -0.28 20 -0.14 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.01 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 52 0.15 53 0.15 54 0.15 6 0.3 7 0.14 8 0.44 9 -0.14 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 21 28 29 30 rings 6 19 20 22 23 24 25 rings 6 4 6 7 8 9 10 rings 6 9 10 12 13 14 15 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 000F9D6300000001 > 89.0714 > 40.623 > 10554248 39 17476340723091525077 10937287 8 18338519638398969223 10985338 15 18273213118859987249 11045515 52 17763755685845777030 11049842 53 18198043816632085570 11421498 54 17899120883036643682 11477941 20 17546761564778787212 11640471 11 18040996250267667824 12160290 23 18339091495830064106 12788726 201 18191864737187433931 12977781 61 17704067409454417566 14251757 5 18268706289549260159 14289585 56 17537706703865533462 14294032 229 18338247054094245129 14932701 244 17976817910930956836 15475509 35 11597422739599202717 161222 10 18336841835010390821 16988056 13 17111563394404094053 16991981 162 18267041611295654124 1813 80 17552646163389325082 19319366 153 17913467075185810351 21033650 10 18190469440374039030 21285901 2 17557148616465889646 21304303 282 18042680779354240122 21716022 299 17054708811941385166 21756936 100 17387437803160529436 22149856 69 18054790590845283561 23559900 14 17692804892590666891 23929065 36 18053642940511332168 26353 1 17692819606368368767 3057174 1 18197226857911725431 3388396 114 17037849373420261820 340366 18 18265333902893441106 3534868 343 17551502255201724249 3552219 110 14712601014920491266 376196 1 17969514705627939217 4066623 53 17689694773337724615 437795 70 17773301552005310903 46194498 28 17612875890456916853 5080951 261 17775007946558882726 57527585 21 17392228465316629198 6677587 24 17174852551167778261 > 589.82 10.58 6.33 2.43 4.36 8.59 0.12 -14.12 5.97 -9.35 2.38 1.99 -0.37 -2.52 > 1294.171 > 317.6 > 2 5 10 $$$$