17460774 -OEChem-04262416443D 52 55 0 0 0 0 0 0 0999 V2000 0.5320 0.5876 -1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -0.4446 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.8024 -0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -2.6857 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.3581 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 1.1280 -0.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 0.1686 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -2.0762 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 1.0745 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 -1.5298 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.4702 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -2.9864 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 -1.1979 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 2.1011 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -0.5640 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -2.4487 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -4.2492 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -3.7089 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -4.6097 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 1.8016 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 3.3494 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -0.2202 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 2.7503 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 4.2982 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 3.9985 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 0.8124 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3156 1.3731 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5947 0.7133 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6352 1.8114 1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 1.6678 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 0.8014 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -0.3170 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 0.4743 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 1.5866 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -2.1258 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -0.5447 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -1.2449 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.3562 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -1.7820 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -4.9616 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -3.9835 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -5.5899 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8316 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 3.5936 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 2.5169 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 5.2699 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 0.4756 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 4.7371 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 1.4740 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 0.2963 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 2.2516 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4026 1.9939 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 22 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 5 47 1 0 0 0 0 6 28 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 17460774 > 1 > 1 37 180 130 51 50 18 207 111 100 46 47 211 156 175 68 209 126 33 163 168 26 200 132 49 152 56 199 171 29 82 198 101 23 146 174 83 40 76 61 86 192 139 137 214 54 215 24 92 6 104 105 184 129 143 85 16 158 30 121 167 113 125 11 210 63 173 89 65 160 31 138 12 102 108 43 120 182 44 22 196 149 194 81 178 176 191 188 66 84 10 115 19 159 91 71 114 74 75 142 72 41 27 204 110 21 193 39 124 35 112 28 208 60 107 52 87 190 38 164 93 141 134 67 48 187 80 157 136 8 79 78 118 7 183 69 88 20 119 55 42 150 186 90 133 58 14 166 213 169 97 123 162 62 103 195 201 17 45 189 34 116 202 154 127 73 2 212 98 3 99 144 70 117 135 96 153 109 122 95 148 177 77 53 94 5 181 106 172 147 36 205 9 179 59 140 161 64 203 155 170 4 13 57 128 32 25 185 15 145 131 151 165 197 206 > 44 1 -0.57 10 0.39 11 0.63 12 0.18 13 0.06 14 -0.14 15 0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 0.16 29 -0.15 3 -0.48 30 0.16 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.3 8 0.12 9 0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 14 20 21 23 24 25 rings 6 3 4 8 10 11 12 rings 6 6 26 27 28 29 30 rings 6 8 12 16 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 010A6E2600000001 > 84.4444 > 45.703 > 10006869 2 18201154360543276684 10411042 1 17906168448324503962 10675989 125 18412825807321369848 10693767 8 9295290530103659260 11297750 10 17679294166480731262 1200032 147 18334858355226417792 12047536 79 17605257511668903885 12061779 8 17201671907717831809 12677640 9 17906169908158723509 13248334 5 18340208471370501590 13533116 47 18189621549215570459 13540713 4 17605820431245792591 13540713 5 18199449091150082951 13955234 65 18261672567379220970 14251764 75 18340488957960447016 14347424 109 18263363590877428267 14400156 413 18264475222914483381 14400156 96 18409161113448744389 14415360 78 18050548931401745716 14565420 104 18409730681455820410 14790565 3 18191579955750440028 14849402 71 18337391548433747994 15131766 46 18341600560670878077 15324884 4 17024569119476127935 15475509 35 16516521084828468922 15840311 113 18412831269897194085 15890870 6 18338799030449371188 16096371 109 18334294258036719456 1979834 28 17895198804652894604 20691028 202 18122904502197745172 21130935 74 18261680282063494875 21927370 108 17905317439272662050 23522609 53 17846228709606663145 23523787 8 15482396442899019324 23845131 108 18334296517348305322 3178227 256 18261388919918880018 3411729 13 18413108368354853862 397830 11 18260275161810737059 4058900 60 18338519754568931456 4073 2 18336830883566426155 4516262 110 18410284835290196909 5104073 3 18333732425250061875 5385378 56 18408602561135281732 563151 74 18335708256091963715 57634706 229 18120946263582649812 58083652 198 18338794491470299025 6058803 2 18199443589281464439 6697151 62 17467042191361158423 6698420 124 18267300023321117976 9849439 229 18263650726415384996 9896288 288 18048320243244774010 > 585.72 21.74 6.05 1.3 42.6 2.7 0.03 -28.32 6.82 -14.93 1.85 1.45 0.07 -2.37 > 1269.184 > 315.7 > 2 5 10 $$$$