19652155 -OEChem-04162400413D 44 45 0 0 0 0 0 0 0999 V2000 1.5964 1.1403 1.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.6808 0.6482 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.6868 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.8817 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -1.4152 0.6846 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -0.0894 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.7155 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 -0.5497 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.7217 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 0.9927 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.4620 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 3.1677 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.7982 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.3298 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 0.9250 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 1.5989 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.1940 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 1.5310 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.3212 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 -2.8901 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 0.2355 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -2.5665 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 1.6768 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 2.1125 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 3.3190 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 3.7279 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 3.6154 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 1.3860 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 0.6627 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -2.3681 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 1.8603 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 1.1401 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 1.7396 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -3.6124 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -3.3125 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 0.6382 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -0.4236 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 0.0459 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -2.1253 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -1.8304 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -3.4658 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 2.4116 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 3.1750 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 1.4242 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 19 2 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 19652155 > 1 > 1 5 12 15 14 16 11 8 13 6 10 3 4 7 17 9 2 > 33 1 -0.08 10 0.05 11 0.1 12 0.18 13 0.81 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.5 2 -0.38 20 0.28 21 0.44 23 -0.29 24 -0.3 28 0.15 29 0.15 3 -0.43 30 0.37 31 0.15 32 0.15 33 0.15 36 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.49 6 -0.73 7 -0.05 8 -0.09 9 -0.14 > 9 > 7 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 11 rings 6 10 14 15 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 012BDE3B00000001 > 63.8967 > 35.557 > 10498660 4 18340774818943006584 10906281 52 18128830646706653969 1100329 8 18342731893499613027 12616971 3 18040427764323097514 12788726 201 17916590821690372056 13140716 1 18271791420038883811 13583140 156 17387699301569250042 13911987 19 18411136896788277485 14251757 5 18339927124820231750 14790565 3 18198632020882385841 16945 1 18126268767138089475 19591789 44 18412818084558779963 20871999 31 18339921618708808750 21049683 271 17758684729713078535 21236236 1 18413106186611953935 22182313 1 17914597583080995208 23227448 37 18041569130122303892 23402539 116 17915163633995535625 23557571 272 18130517439166345462 23559900 14 18272366418130236154 23569914 2 16228819693870715692 25147074 1 18335411379568648042 255183 451 17479737569064037319 2748010 2 18199167629073195187 3004659 81 18338232657860117546 350125 39 18339361967796549563 5104073 3 18340758287091918674 6034566 193 17316509446177030684 67856867 119 18335412475175315314 7237137 82 18340206396420307887 > 479.91 11.83 3.64 1.29 10.73 1.71 0.31 -2.89 4.46 -0.37 0.39 0.18 -0.64 -2.28 > 983.699 > 278.9 > 2 5 10 $$$$