108052 -OEChem-03292412033D 51 55 0 1 0 0 0 0 0999 V2000 -4.5215 -1.3455 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 0.0812 -1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.4345 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -0.7511 -0.0465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5244 0.5810 -0.4102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9909 0.6610 0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9440 0.2916 1.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8143 -0.7311 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -0.8159 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 -0.2387 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4332 -2.0024 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 1.8303 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -0.6873 -0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3206 1.6833 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.9155 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 1.8344 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.9261 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.6155 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 0.7442 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.9378 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 0.5879 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -1.5888 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -0.9015 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 0.5817 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5646 0.2626 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.4449 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -1.7145 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -0.2495 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -1.8505 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.1694 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -2.8938 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 2.0650 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 2.7222 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.7646 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 1.9154 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 2.4431 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -1.9046 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -2.8282 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 2.8061 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 1.6842 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 1.8173 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 0.0892 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 1.0992 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 1.6158 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 1.0934 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 2.5264 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 2.4646 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 -2.0832 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.6573 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 -0.6874 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 -1.2031 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 19 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 M END > 108052 > 0.6 > 1 2 > 15 1 -0.68 10 0.28 13 0.18 18 -0.18 19 0.28 2 -0.68 20 0.18 21 -0.04 22 -0.15 23 -0.01 3 -0.28 48 0.4 49 0.15 50 0.4 51 0.15 > 2.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 3 18 21 22 23 rings 6 4 5 6 11 13 15 rings 6 6 13 16 18 20 21 rings 8 4 5 7 8 9 10 12 14 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A61400000001 > 90.3344 > 45.803 > 10062212 137 18273215278922477107 10863032 1 18265060299926411746 11315181 36 18408326584075458032 11471102 20 18408886235298739254 11578080 2 17986931034226488376 12011746 2 18335138665792152782 12107183 9 17621326736521885930 12166972 35 18261111924091834413 12236239 1 17989204836982712639 12403260 363 18343018874250207704 12403814 3 18408045091285953296 12507557 5 18335422374141164707 12633257 1 16702029720219532747 12670546 56 18131631184136567728 12788726 201 17987818370359334768 128620 24 10879994653226612464 13140716 1 18267593587707607450 13224815 77 18341622520067768760 13583140 156 17530689835194077738 14787075 74 17918273160405939176 15099037 51 18335417963083229350 15196674 1 18409451405312389636 15209289 33 18272373070290448018 15788980 27 17894353276084815882 15848702 151 18130234748418802902 16752209 62 18343297029069323785 16945 1 18265072287143393371 17349148 13 18060142041583218998 17802600 8 18343863307712083144 1813 80 17530972354660075286 192875 21 18273213105637513241 19862831 5 17603586326497224049 200 152 18273492364838139733 20645477 70 18335141999045535454 21033648 29 17530955912739730693 21033650 10 16843917242071907184 21267235 1 18339654377654754102 21682296 61 18057051207541018294 23402539 116 18131067130334106533 23493267 7 17749103409500168665 23557571 272 14405188361157721139 23559900 14 18336543906240711048 296302 2 17240202123195151299 3286 77 17560794446382936129 335352 9 18408886209038377406 350125 39 18412830165937806193 351380 180 18335422361361803362 474 4 18335424590581789666 5104073 3 18411143549407386688 5283173 99 18041551439231620413 542803 24 12901547931488241558 633830 44 16371007468195674516 69090 78 18342740719462447926 9709674 26 18339936934710230126 > 455.72 9.98 2 1.15 1.62 0.12 0.18 -0.93 -1.73 0.65 -0.03 -1.03 0.17 -0.27 > 1003.767 > 245.8 > 2 5 10 $$$$