70869217 -OEChem-04232417233D 52 56 0 1 0 0 0 0 0999 V2000 -0.9618 1.2705 0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 2.3038 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 2.0929 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 2.3432 3.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -0.9176 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -0.5906 -1.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -3.0776 -0.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -1.0954 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -3.4259 1.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -5.2454 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 0.6020 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7807 1.0625 -0.9586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3188 1.0610 -1.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3146 1.2664 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1194 1.9050 1.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0946 0.6126 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 0.5938 -3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 1.7220 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -1.6029 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -1.8462 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.3153 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.5551 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -2.9402 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 0.5388 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 2.5411 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -3.8677 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.9285 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 2.9437 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 2.1483 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -2.0870 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 0.3878 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 2.1590 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 0.2989 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 2.9778 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.9880 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.9463 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.4954 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 0.6602 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 2.1746 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 2.9581 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -1.5966 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1410 1.6790 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -1.3682 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -1.3379 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 3.1759 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 2.2086 4.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 0.3097 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 3.8883 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 2.4804 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -1.7686 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -5.5776 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -5.8995 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 20 2 0 0 0 0 7 23 1 0 0 0 0 8 19 2 0 0 0 0 8 30 1 0 0 0 0 9 26 1 0 0 0 0 9 30 2 0 0 0 0 10 26 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 70869217 > 0.8 > 1 28 52 33 54 42 44 26 24 49 14 47 23 15 3 9 45 13 31 10 40 41 34 32 21 22 35 2 39 12 36 6 4 37 17 30 19 48 16 20 25 43 7 53 50 27 38 51 18 11 29 46 5 8 > 41 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.18 14 0.28 15 0.28 16 -0.18 18 0.28 19 0.11 2 -0.68 20 0.04 22 -0.3 23 0.23 24 -0.15 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.47 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.15 44 0.27 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.4 52 0.4 6 0.03 7 -0.57 8 -0.57 9 -0.62 > 5 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 20 cation 3 5 8 19 cation 3 8 9 30 cation 5 1 11 12 14 15 rings 5 5 7 19 20 23 rings 5 6 16 21 22 24 rings 6 21 24 25 27 28 29 rings 6 8 9 19 23 26 30 rings > 30 > 4 > 1 > 0 > 0 > 0 > 1 > 3 > 043960E100000001 > 82.7759 > 102.211 > 10165383 225 18188791447790290140 107951 10 17119105344291616809 10863032 1 18202283632294469228 1100329 8 18337946771530098170 12156800 1 17838863222233689699 12633257 1 18336251415121363568 12788726 201 17757569811831493599 13140716 1 18336827502688484310 133893 2 17466538631935210029 14081887 123 17759512658042448442 14787075 74 18058446668221702181 14955137 171 18048599209870789730 16945 1 17902797701374183310 17980427 23 16834857017103937425 20600515 1 16893096442908936665 21033648 29 18408601435781010780 23558518 356 18267304429023679428 23559900 14 18273495676753907652 3380486 145 17189256526911353374 3493558 16 14039570796358007926 35225 105 17903113179670435816 392239 28 18128839545772877033 394222 165 17986960635562675849 404807 78 17824818083130863391 4340502 62 18412265039058341133 469060 322 17750521856883283299 5265222 85 17968671424077103606 59755656 520 18411418423362546364 81228 2 18048901863077379599 9981440 41 17631158861850789664 > 564.02 5.69 4.88 2.37 6.01 5.06 -0.12 -3.58 -0.47 -4.01 -2.57 -0.65 -1.2 0.02 > 1261.964 > 296.2 > 2 5 10 $$$$