24814304 -OEChem-03242318133D 72 75 0 1 0 0 0 0 0999 V2000 1.4458 -3.0435 -1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 0.7359 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9503 0.9338 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.8939 -0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6356 0.2103 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6033 -0.8065 -1.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2839 0.6076 -1.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8023 -0.1672 0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9923 1.5849 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -2.1573 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 1.7761 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -1.7171 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 0.8469 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0792 -0.8483 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 0.1496 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.4617 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6314 -1.9049 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -0.3986 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 0.6639 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 1.9850 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.1784 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -1.6278 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 2.2835 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 1.0405 0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3037 -0.3403 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 1.9052 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2134 -1.4090 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 0.0822 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 0.2472 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7208 -0.0216 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -1.0447 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 0.0976 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 1.7391 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 2.3924 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -3.0086 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 -2.4875 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 2.7231 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.9490 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -2.0989 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -2.1586 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 1.2008 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -1.0344 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -1.6348 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 0.1043 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 1.0264 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.1537 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -0.7388 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.4847 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 0.3888 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 1.6732 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -0.0194 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 2.9097 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 1.7263 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -2.5133 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 3.0826 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 2.6656 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 1.2789 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 -0.3846 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -1.3659 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 2.5672 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 2.3338 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 1.9793 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -1.1697 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -1.7399 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 -2.2581 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 0.2455 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.7746 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 0.9589 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 1.5024 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4348 0.4804 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -1.0988 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6916 0.3600 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 2 69 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 29 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 24814304 > 0.8 > 1 8 6 2 7 3 4 5 > 15 1 -0.57 13 0.14 17 0.49 18 -0.28 2 -0.68 21 0.14 22 -0.14 24 0.28 25 0.06 29 0.45 3 -0.57 30 0.06 54 0.15 6 0.06 69 0.4 > 4.8 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 3 21 27 28 hydrophobe 5 4 5 8 10 12 rings 6 13 18 20 21 23 24 rings 6 4 5 6 7 9 11 rings 6 6 7 13 17 18 22 rings > 30 > 8 > 0 > 0 > 0 > 0 > 1 > 15 > 017AA2E000000001 > 129.0163 > 50.853 > 10 15 18334298686722722105 10165383 225 18201721769600633242 10498660 4 14620511263669336930 10906281 52 18335149738223305071 11646440 116 18341623620334238793 11796584 16 12973893606542851185 11961588 58 13830127308404212151 12236239 1 18040996258915540209 12422481 6 18261105253648784317 12596602 18 17967812751822513945 12633257 1 18335969909884189992 13140716 1 18335979856844168646 13224815 77 18338788009720668422 13533116 47 17632019641446821799 13583140 156 17274819202902770098 13782708 43 14707215444196841185 14341114 176 18260261941631984368 14341114 328 17968089859233929752 15064986 96 18202003205923502146 15142383 8 16009018472040029119 15475509 35 16515393054411696832 16945 1 18262504906603210742 17349148 13 18335698364681996055 17980427 23 18337104695698729191 1813 80 16371004084009365430 18222031 100 13334736825476811843 19377110 9 18131066057009182823 1979834 28 18411991243155913279 20567600 234 18343300383860742697 21267235 1 17603584098057797314 21452121 103 18340488872388051335 21756936 100 17772459343389026912 21792934 111 18262243223495475281 21859007 373 17604980426396495533 221357 26 9007063452397134011 22182313 1 18116428146664827439 22393880 68 10231461983549546269 23559900 14 18264512648979230943 25147074 1 17969227913555562703 27425 322 15840684405874651282 2838139 119 16415189053635121081 345986 75 17386828569922556976 3472631 163 16056587807307184264 34797466 226 17275116015940677653 394222 165 17389127795102384068 4093350 32 16702035127973553719 4098825 35 15123246372865161145 4340502 62 17989490714765372135 46194498 28 10735880568946867794 465052 167 17822011999346087592 5104073 3 18262513822459529867 57527293 21 18187913019941802250 57527452 28 15068616081256686424 70251023 43 15624283891182281511 8509985 295 18408885156924747129 86090 222 15792008914206300530 > 599.78 14.46 2.24 1.89 20 0.34 -0.11 -2.83 8.58 -1.44 -0.47 -1.23 0.09 -0.08 > 1267.479 > 333.7 > 2 5 10 $$$$