44235153 -OEChem-04182420113D 41 44 0 0 0 0 0 0 0999 V2000 0.3886 3.3202 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 1.5660 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -0.1388 1.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -0.1345 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 0.9957 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 0.2042 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -1.4885 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.1378 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 1.1557 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -0.6029 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.8751 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -2.3872 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.6158 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 1.8485 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -0.1735 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -3.1605 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -3.6726 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 0.7684 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 2.0013 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -4.0593 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 1.4611 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 0.5717 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -0.5000 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 0.9620 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 0.5846 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 2.0934 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -1.6815 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -1.1949 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.1020 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 0.0801 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.2725 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -3.4624 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -4.3720 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 0.3494 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 2.5398 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -5.0601 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 1.5801 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 0.8514 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -1.0794 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 1.5419 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 0.8636 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 25 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 44235153 > 0.6 > 1 8 5 4 2 7 3 6 > 41 1 -0.57 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.54 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.03 40 0.15 41 0.15 5 -0.01 6 0.11 7 0.03 8 0.62 9 0.03 > 3.2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 5 2 4 5 6 8 rings 6 3 15 22 23 24 25 rings 6 7 11 12 16 17 20 rings 6 9 13 14 18 19 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02A2F99100000001 > 83.2543 > 35.523 > 10369192 42 18040721415110158308 10411042 1 17835238948314993590 10906281 52 18041859366743036681 1100329 8 18195808702850266952 11421498 54 17346331375006969971 11488393 25 18265902362967980994 11578080 2 17097769063366369518 11963148 33 18114740559657817739 12236239 1 17275109444545866517 12422481 6 18116969175136883202 12592029 89 18334576858373742488 12597179 24 18187368756911207443 12644460 14 18412548674039585283 12730499 353 18410018736480846355 13083527 12 18192982730270208490 13140716 1 18122345945937176569 140371 6 18187939378066732421 14347424 109 18196382425288276185 14790565 3 18265335195066719460 14863182 85 18334585641592477206 15081414 286 18334300825537905141 15849732 13 17821729473052254452 1601671 61 18334292101863130469 16728300 4 17680959965699618690 17913733 40 18340778125566769227 19591789 44 18122063371000334591 20028762 73 17911808177879849463 20197701 30 18341894159870292354 20567600 347 18334018293798545754 20642791 13 17623274379952853412 20645477 70 18336823088042508695 20775438 99 17467030135034115901 20905425 154 18195815055401803422 21033648 29 18127964424269005528 21033650 10 15937542420864029533 21054139 6 18128524059003305943 21421861 104 18267031548197159955 21521721 280 18341620377059086096 21781051 124 18188227484636160234 22182313 1 17968649407415023333 22393880 68 18130215069099964991 22956985 138 17823971235137537866 23419403 2 17680123219585936406 23557571 272 17168425957116141253 23559900 14 17895480206847502951 23569914 152 16978147567295857653 3178227 256 18337401533673607400 3298306 158 18335140924923883855 3411729 13 18261390031307724082 3421961 26 18337954463842782219 34934 24 18413103978887636911 350125 39 18336543812151967220 38695281 34 18341612650312492279 4072396 5 18261943107379349272 460360 51 18119257155860934777 5104073 3 18263370205512225641 5385378 56 18411706465359700171 59755656 215 18335423435330526398 633830 44 18129938013249183756 6669772 16 18343867732293588446 6679774 75 18114730595787307162 70251023 43 17984719821827025358 9841814 1 18117557319036738059 > 498.66 11.38 3.94 1.14 14.37 4.1 0.01 -6.01 0.38 -4.81 0.07 -0.1 0.23 0.49 > 1113.965 > 263.6 > 2 5 10 $$$$