2381470 -OEChem-05042418283D 45 47 0 0 0 0 0 0 0999 V2000 -2.6156 2.9305 0.2238 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -4.1707 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -2.3950 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 0.3014 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 0.1392 1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.8566 -0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -3.2444 -0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 0.5255 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -1.6395 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -1.6497 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -0.7045 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -0.8620 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -1.4498 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -3.1532 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.2668 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -2.2027 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 1.6010 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 1.5258 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 -1.5247 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 2.8650 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 0.2283 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 4.1066 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 5.1185 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 4.6159 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 0.2690 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 0.3590 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -0.7143 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -2.4479 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -0.8643 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -2.6017 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 -2.2175 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -0.4764 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -4.1810 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 2.4139 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -0.7511 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9730 -1.3771 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -2.5004 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 4.2937 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 6.1617 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 1.1160 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -0.6678 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 5.1577 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1778 0.3367 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 -0.4717 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 1.2824 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 2381470 > 0.8 > 1 45 7 36 49 52 44 33 39 37 28 34 19 50 25 18 53 41 51 24 35 40 22 20 3 8 42 32 6 16 17 5 31 2 48 30 23 47 21 29 15 43 4 9 10 13 38 46 26 14 27 11 12 > 27 1 -0.08 11 0.43 12 0.09 14 0.69 15 0.09 16 0.54 17 0.36 18 -0.15 2 -0.57 20 -0.01 21 0.63 22 -0.15 23 -0.15 24 -0.11 25 0.28 3 -0.57 33 0.37 34 0.15 38 0.15 39 0.15 4 -0.43 42 0.15 5 -0.57 6 -0.48 7 -0.49 8 -0.62 9 0.3 > 7 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 1 20 22 23 24 rings 6 6 7 11 12 14 16 rings 6 8 11 12 15 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0024569E00000001 > 58.4336 > 45.702 > 10006869 2 18337940196008968995 10411042 1 18050844722115960950 1100329 8 18122347049643356235 12058002 1 17387160626644572986 12293681 4 18114752624257089475 12553582 1 18266445671703329782 12788726 201 18261105283824202224 13140716 1 18049710017140780170 13617811 41 18337405923235224486 138480 1 16322588965974879252 14022347 108 18336543945021855026 14117953 113 18341054095080818503 14790565 3 18338525251821628029 14955137 171 18119539970524485595 15475509 8 18128842869550062566 16087824 20 18410013209580954165 19427546 62 17617377277796841069 19591789 44 18411419539669044649 20600515 1 18127983111560517709 20642791 178 18048031871014458762 20642791 35 18122348145002863788 20739085 24 18266464398066838761 21197605 99 18054224333671805621 21285901 2 17987819469928446078 21641784 216 18187092749533178084 21796203 349 17902552412077794729 22113638 7 18196367237909324939 22849341 161 18266753561135060577 23419403 2 11202433966954858029 23558518 356 18045217141941129251 23559900 14 16751838339856083749 266924 87 18339354159060884519 283562 15 18409166610552910064 350125 39 18268429044993938578 352729 6 17980463577792109306 469060 322 18410304618125762385 59554788 170 18340485685559773672 7808743 9 18337391518532857900 9709674 26 17185314236771153353 9777508 108 18051123693015435865 > 500.5 9.19 6.38 0.97 5.03 6.08 0.18 -2.86 0.6 -6.92 -1.25 0.44 -0.15 0.08 > 1059.935 > 282 > 2 5 10 $$$$