5288783 -OEChem-03112019073D 70 73 0 1 0 0 0 0 0999 V2000 -7.7386 -0.5336 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 -0.1153 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.0281 -1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.6211 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3718 1.1049 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8933 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1489 -0.3890 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.5437 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.1413 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.3264 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3323 1.2273 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 1.2150 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 3.5417 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 2.7153 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.8188 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 0.7332 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 0.3329 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 -2.3108 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -0.2408 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 -0.8275 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2050 -2.8150 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -2.9081 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 0.6981 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -0.1973 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 0.2248 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -1.6373 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.4356 -0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1526 -2.3548 -0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6281 -1.9578 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.2995 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.5935 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.2740 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.6908 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -1.0462 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.1275 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -1.0749 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 3.7246 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.4601 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 0.8369 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.3421 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.1677 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 1.8241 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 4.6041 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 3.4412 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 3.0213 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 3.0316 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 3.4275 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 3.1800 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 3.0062 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 1.1328 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.6986 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 -2.8801 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 -0.6390 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -0.3237 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -2.1013 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -3.7321 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 -2.2574 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0611 -3.8881 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 1.7354 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 0.4331 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 1.3146 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -0.0356 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -0.0404 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -3.4421 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 -2.3891 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -2.3673 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -3.3730 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.8191 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 0.8532 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.5008 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 2 27 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 0 0 0 3 70 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 5288783 > 1 > 1 8 11 9 4 7 10 3 2 6 5 > 35 1 -0.68 10 0.14 11 -0.28 14 0.14 16 -0.29 17 -0.15 18 -0.19 19 -0.29 2 -0.68 20 0.51 21 -0.2 22 -0.2 23 -0.15 24 -0.14 25 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 50 0.15 51 0.15 52 0.1 53 0.15 55 0.1 56 0.1 57 0.1 58 0.1 59 0.15 6 0.14 60 0.4 67 0.15 68 0.15 69 0.4 70 0.4 > 7.6 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 24 25 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 7 > 0 > 3 > 0 > 0 > 1 > 1 > 0050B34F00000001 > 85.6521 > 50.806 > 10 15 11743832603877538635 10076449 9 18411425037548618824 10883706 89 13541922152395427727 11456790 92 8935002551698443726 117089 54 18412833469015570199 12422481 6 17703787050926065719 12522641 126 18116157859667011957 12778500 126 10879995736254645396 12925494 130 9151174238310768828 13533116 47 18059849623072497857 1361 4 18335980865924639274 13685833 64 18131348609458214688 13690498 29 18335695036283081245 13782708 43 18412541024902985955 14123256 34 18272370871114023127 15183329 4 18259981552812767739 15289351 153 10737546338043240204 15352257 5 18343021090659184135 17134984 74 18186517713847824986 18608769 82 18410290349954494474 19302320 297 11095879406349957731 20554085 129 12179842844703411500 21033648 29 8213849333486991190 21049683 271 18411702119154405656 21150785 3 17458063767785134142 21196832 93 18187651344236987659 21267235 1 18411136965887302313 21344244 246 18188496903539938260 21403212 168 8862948264859517212 21682296 61 18341895216996528747 23559900 14 18409439293531703449 24771750 20 17974292324597056284 255183 451 18336264652057706093 2748736 6 9151170944118624315 2838139 119 12829481533216146263 3862424 121 17559137414405416478 397638 26 9727632791379927318 404807 78 18261682557853180394 437815 12 18410857685380228937 439807 62 18336261258490106003 4461854 278 17632301215303084182 46194498 28 18260821644142464780 465052 167 18202282523860584269 484989 97 18114750459424773467 6204607 403 10302081430261524478 636775 8 18341620304603317646 999808 66 18342459249081527991 > 599.78 21.76 3.76 1.33 6.26 0.73 0.2 -21.46 5.68 2.66 -0.32 -0.32 -0.28 2.43 > 1251.702 > 340.7 > 2 5 10 $$$$