60193907 -OEChem-04252408343D 67 71 0 1 0 0 0 0 0999 V2000 -3.8565 -2.0821 -1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 2.6058 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -2.8798 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 5.4006 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -1.5629 -0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -0.6476 -0.5035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.7744 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -1.2899 0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.5355 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1197 -0.8884 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -1.4733 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.0014 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 0.9478 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.4837 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 0.8057 -0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0135 -2.0960 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 1.9154 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -2.7078 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 3.0638 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -4.2012 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 -2.6168 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 1.4195 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -4.9273 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -3.9911 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -1.6909 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 1.9594 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 4.2486 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 3.1382 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 4.2655 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -2.2354 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 -2.4907 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 6.5216 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 -1.2319 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.0589 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.5824 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -2.4395 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -1.0186 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -0.4963 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -2.0777 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 0.9380 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -2.1852 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 3.4178 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -4.4286 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -4.5383 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 -1.8150 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -2.4430 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 1.6560 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 0.7405 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 -5.0600 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -5.9153 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 -4.0731 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -4.2026 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 1.0950 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 5.0887 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 3.1646 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -0.3133 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 2.9761 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -3.1786 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -1.8228 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 -3.2385 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -2.9098 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 6.3129 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 6.8750 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 7.3355 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 -0.4880 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 -0.7783 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -1.4754 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 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 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60193907 > 1 > 1 27 21 23 17 5 22 6 14 9 26 10 4 15 12 20 25 3 13 16 24 2 8 18 7 11 19 > 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.57 18 0.06 19 -0.15 2 -0.68 22 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 42 0.27 5 -0.51 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.16 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 18 20 21 23 24 rings 5 7 13 14 17 19 rings 6 17 19 26 27 28 29 rings 6 6 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C7300000001 > 75.1187 > 71.232 > 10006869 2 18342455992878963949 10074138 170 18122605185477533338 1100329 8 18336821970701983284 11456790 92 18335428993857413139 12107183 9 18409738361385548947 12293681 4 18410570661495857663 12788726 201 18336558173969178438 13140716 1 18411135831308833437 13540713 5 18187377497955209468 14363568 33 17619637221095126269 14790565 3 16754946187361860589 14849402 71 17331976421952180497 14866123 147 18193268598835290099 14910700 183 17401488143791192560 14955137 171 17836946854749036167 15081414 286 17695074692127817933 15324884 4 17559407846683540246 15439362 3 16828977387417599945 15475509 84 18409732871899755763 15878777 1 12851167694744944279 15927050 60 17764864702189083263 16992752 21 18337120046677079974 18393751 57 17761776169911171128 19301679 30 18411422773938375670 19302320 297 18053696774507341323 19319366 153 17686061999952030780 21033648 29 16772974570004978347 24771293 8 17052460757766976256 3380486 145 17841117216511762828 3886686 26 18121777228127448306 4015057 19 18194379308144596063 6679774 75 17179418684934175123 6697151 62 18122602098077315207 79837 15 18124597470830594481 9658208 31 17838343977973233350 9896288 288 18339637824840908626 > 635.72 11.37 8.74 1.33 14.44 10.53 -0.24 -15.71 4.39 -12.72 4.49 0.13 -0.41 -1.42 > 1368.098 > 353.2 > 2 5 10 $$$$