6918305 -OEChem-04262411073D 60 63 0 1 0 0 0 0 0999 V2000 -4.8841 -0.2553 1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -0.2448 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -0.3468 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3063 0.9668 -0.2299 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7068 0.9526 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9072 -0.3894 -0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5576 -0.2525 -0.0647 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6363 0.8933 0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4076 -1.6111 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -1.5316 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 2.2110 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 0.0732 0.6802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6302 2.1448 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 2.1814 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -1.6201 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 1.6013 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 0.9223 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.4806 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 -0.3201 0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7887 -0.3126 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 -1.6168 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -0.6754 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3259 -0.3104 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -1.9790 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -0.3222 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 1.0082 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 0.8816 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 0.8795 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.7948 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -2.4926 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -1.5689 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -2.4219 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 3.1163 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 2.2928 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -0.1386 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 2.9989 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 2.4810 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 3.0525 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 2.2874 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.6587 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -2.5507 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 1.9024 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 2.0356 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 1.8202 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2537 1.0178 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 0.3163 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.4332 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -0.4194 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 0.5532 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 -1.2081 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -0.3578 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -1.7854 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -2.4735 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8465 0.5853 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 -0.3386 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8748 -1.1695 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -1.0372 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -1.8187 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7096 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -2.3702 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 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 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 6918305 > 0.6 > 1 2 > 7 1 -0.68 12 0.06 19 0.28 2 -0.57 22 0.45 24 0.06 57 0.4 > 3.2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 19 21 rings > 24 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 006990A100000001 > 84.2906 > 35.611 > 11045977 3 18187929520957844211 12011746 2 18409162217333953813 12166972 35 17821731632750787484 12236239 1 17749111063026310340 12403259 226 18408876326793999604 12403259 415 18186791496242475340 12422481 6 17988927734309213174 12553582 1 18338783568149393233 12616971 3 18060413642414214117 12633257 1 17060335257779880312 12788726 201 17989219139387923880 13140716 1 18340486793328637027 13224815 77 18341611537852334085 13288520 33 18410855434701236460 13533116 47 18187078421701697754 13862211 1 18411132528542552667 14341114 176 18408887343278982304 14790565 3 17328025880784400068 15196674 1 18411416249755413193 15209289 33 18334574633538692810 15788980 27 18260547831265473387 17349148 13 17894349969091801978 17844677 252 18410014329486022808 1813 80 17458340866243177980 19141452 34 17846778546338990839 19591789 44 18339639039793699162 200 152 17967814937855040507 20028762 73 18201995547168658438 20261772 1 18201996646595019286 21267235 1 18410860953470558643 21279426 13 18265610987764027388 21682296 61 18199755734835282870 21792934 111 18411128118376174017 22182313 1 17845378734834648348 23402539 116 18342450461056129607 23522609 53 18194433080607744032 23557571 272 18273218560383051252 23559900 14 18336259136697069200 26918003 58 17822012021411845819 2871803 45 18334570248202906233 3004659 81 18187080663373620560 335352 9 18410854365571001645 34797466 226 15553893328829527945 34934 24 18412257368183063527 350125 39 18409730638443136052 3545911 37 18410292506122626191 4073 2 18114746065583532930 4214541 1 18410572860118296769 465052 167 18410858759185576890 5104073 3 18271806877557604075 542803 24 17385161744669709012 59755656 215 18334859377054613510 7495541 125 18260550035005695864 9709674 26 18264489657665535747 > 482.17 12.48 2.14 1.09 1.26 0.57 0.27 -3.57 -1.74 -0.72 -0.23 0.12 -0.18 -0.06 > 1019.924 > 269 > 2 5 10 $$$$