60159041 -OEChem-03282420293D 60 63 0 1 0 0 0 0 0999 V2000 6.2181 -0.8186 2.3453 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 0.7651 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -1.4738 -2.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -3.8411 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 4.3622 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 3.7358 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 0.2084 -1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -2.3284 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -1.0139 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -0.4598 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -0.9358 0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8848 0.1611 -0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2778 -0.4545 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 0.2027 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 1.2789 1.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7872 -0.2751 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 2.5561 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -2.7484 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 -3.3738 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 -1.9284 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.3682 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 3.5990 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.8273 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -0.7116 -2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -1.1505 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -0.5975 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 5.4076 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -0.3598 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 0.0550 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.1414 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 0.7613 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 0.3685 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 1.2714 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1515 1.0750 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -1.0391 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 0.9663 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 -1.2755 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 0.2738 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 0.6219 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.5703 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 1.5443 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -0.4770 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 0.5329 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 2.9871 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 2.3431 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -3.3273 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -4.3692 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 -3.2180 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -2.2709 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -0.2831 -3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -0.0679 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.4396 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 5.9371 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 4.9856 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 6.1150 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 -0.9620 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.9561 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5597 0.2155 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 1.8217 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 1.4720 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 22 2 0 0 0 0 7 28 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 52 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 60159041 > 1 > 1 131 211 80 116 124 165 94 125 72 17 170 85 74 203 207 172 11 102 185 32 175 197 62 148 82 146 198 117 57 152 41 45 137 69 128 129 200 64 127 149 159 158 20 84 24 77 90 171 191 107 193 30 103 208 119 59 141 181 151 161 184 36 111 65 86 16 93 58 179 160 126 178 52 88 49 186 213 210 118 46 121 122 92 130 104 176 39 113 70 145 214 144 48 205 173 21 143 50 76 212 153 167 142 37 157 35 135 195 95 192 206 101 139 204 209 83 201 89 163 87 78 168 25 105 190 194 199 155 71 67 60 154 18 112 183 42 177 140 55 96 13 187 44 51 188 53 202 98 81 162 31 22 132 75 164 114 138 147 189 34 91 54 106 9 97 100 115 56 7 150 169 182 38 61 68 79 108 73 133 19 12 109 99 180 134 166 120 14 43 47 10 123 5 136 2 174 40 29 33 4 23 26 63 8 66 27 110 196 28 6 156 15 3 > 41 1 -0.19 10 -0.55 11 0.3 12 0.28 15 0.28 16 0.28 17 0.06 18 0.54 19 0.3 2 -0.56 20 0.09 21 0.08 22 0.66 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 0.28 28 0.69 29 0.12 3 -0.36 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.37 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.57 8 -0.66 9 -0.55 > 8.4 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 2 11 12 13 14 15 rings 6 20 21 23 24 25 26 rings 6 29 30 31 32 33 34 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0395F44100000001 > 123.8151 > 50.798 > 10290309 65 18059584529217267438 10554248 39 14476970000201557196 10816530 145 17968377964980801118 10930396 42 18411140247316079057 11315181 36 17386279999414063023 12104220 1 18336828692716237094 14068700 675 18117560841294815031 14856354 85 18267029530027507926 14904525 67 18342454894507682620 14950920 106 17314249880466400832 15183329 4 15482678979180699614 15338160 23 18410012126452578332 15484559 13 13602496275458123858 15513586 35 18055921132562064688 15799311 1 16732708264221234866 16120349 189 18192428567662191357 17780758 139 18260546774693436738 21033648 29 18193852456646998365 21133410 221 17915997192775402872 21639891 77 18188490315528980539 21756936 100 18343586239340383950 21792965 68 18410569579391043652 21927370 108 18198346354571455991 22956985 138 17401490845806189219 23466295 7 8934416529112363245 23522609 53 17604451638924228588 24771293 8 18130522851521607713 392239 28 18263657297572818955 4015057 19 12895064168072258762 44249763 50 17489007337196434932 469060 322 18269014114218929867 4756326 101 16734946723946303077 4938544 92 18409167684331975596 508706 21 18271515468495896656 56638632 33 17755027728627416127 58260988 521 8934718951314119565 9981440 41 18118692020022049577 > 642.27 17.97 4.65 2.01 51.25 6.5 -0.07 5.19 4.95 -11.44 0.04 -0.64 -0.3 -0.35 > 1381.338 > 350.6 > 2 5 10 $$$$