66900559 -OEChem-04252400523D 39 40 0 0 0 0 0 0 0999 V2000 1.8637 1.7594 -0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -2.6802 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.5034 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 1.8914 0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.0948 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 -0.8512 1.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9312 -0.5433 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.3554 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.2992 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -0.0713 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 1.7258 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 2.1978 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 1.1121 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -1.9812 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 0.7899 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 0.7822 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -0.1920 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 0.1379 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 0.1300 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 0.6711 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 -0.1873 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -4.1078 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 0.3602 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.7643 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 2.4887 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 3.2663 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -1.1030 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.0442 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 1.0407 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 -0.1078 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -0.1178 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 -1.0907 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 -1.0849 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 -1.2642 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -4.5202 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -4.4723 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -4.4255 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6209 -0.2736 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8962 1.4309 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 66900559 > 0.8 > 1 19 44 2 51 13 14 20 21 5 28 12 38 37 40 8 31 3 34 46 35 15 48 18 6 24 42 26 41 25 43 49 4 11 36 32 9 33 7 39 23 27 30 50 29 47 45 10 22 16 17 > 36 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.63 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.43 20 0.62 21 -0.14 22 0.28 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.4 34 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.9 7 0.09 8 0.12 9 0.08 > 7 > 9 1 1 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 13 15 16 17 18 19 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03FCD24F00000001 > 91.9242 > 45.671 > 1100329 8 18340490092206515473 11578080 2 17913769693954736624 11646440 116 17846511343892149817 11719270 70 18409452475592910451 12236239 1 17894915118005720924 12403259 327 17917139585630032256 12553582 1 18114449137699469756 12592029 89 18335990791751588363 12633257 1 18271802445636624664 12788726 201 17835244819387152615 12839892 36 18408884006215915929 13140716 1 18267302212746720781 13533116 47 17131563725909357838 13551218 46 18334572396019110570 13692114 37 18059571460180580895 13862211 1 18409165537122250957 14466204 15 18340773641779680641 14866123 147 18411414055212468803 15042514 8 18337957908485551335 15048467 5 12751239190551082273 15420108 30 18201153231747261919 15537594 2 17967248707227210706 16728300 4 17678721363392298211 1813 80 17313108510493105020 19141452 34 18341609351998875662 20028762 73 18201157767132883399 20261772 1 18335137605035437840 20600515 1 18272939340238427412 20681677 155 18337114574682672052 21267235 1 18040999501948300848 212916 134 18273208703332685403 21403212 168 18343295929974375219 22182313 1 18192713345715971061 22224240 67 18272369780983555937 22956985 138 17901108520760265595 23402539 116 18201998850472703949 23559900 14 18057348126929306526 23569917 315 18413392055625838047 25147074 1 18192433193225378980 2838139 119 15195560182860842481 3178227 256 18338815493538376617 34797466 226 13912614873980168374 351380 3 17822286873443569048 4072396 5 18408325471620957957 4340502 62 18131077021881211335 465052 167 17821738246889607609 495365 180 16917351424651778678 5104073 3 18267866262206352816 5385378 56 18270692948341890827 54039377 194 17531805741772780682 56633871 153 18336253545140539634 58807428 26 18411980256418768147 59755656 215 18271534095615682303 602551 16 18341041996010154890 7226269 152 17917993875514890137 9953998 17 18269252691742387024 > 439.89 12.93 2.88 1.16 3.62 3.59 0.24 -2.14 6.02 1.15 -0.63 -1.1 -0.06 -1.03 > 940.83 > 242.8 > 2 5 10 $$$$