49783218 -OEChem-05032421143D 41 42 0 0 0 0 0 0 0999 V2000 -6.2943 2.3049 0.2406 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 0.7851 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -2.0044 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 0.3498 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -0.4645 0.5978 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 0.1409 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -1.3091 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -1.1923 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -0.9960 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.1328 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 0.3184 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 0.6059 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 0.6582 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -0.8845 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1224 0.9783 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 0.1182 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 1.2449 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -1.0307 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 1.2228 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -1.0526 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 0.0740 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.3445 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -2.0130 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -1.3056 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -0.9640 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -1.8093 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 0.1368 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 0.9738 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 1.1734 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 0.4493 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 0.5003 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 -0.3121 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 1.4338 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6802 0.2157 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5362 1.0219 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 1.9470 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 1.0123 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 2.1466 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -1.9406 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -1.9465 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 0.0571 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 49783218 > 0.8 > 1 55 64 6 69 19 11 40 62 17 70 34 29 13 73 72 66 75 16 14 74 59 32 21 42 53 44 18 76 41 65 60 24 20 31 85 52 7 77 79 28 71 57 80 68 86 50 30 45 2 36 33 49 84 25 46 38 5 78 15 8 37 47 12 27 9 58 54 61 67 35 39 51 22 10 82 48 26 43 23 3 63 56 83 4 81 > 24 1 -0.19 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 0.19 2 -0.57 20 -0.15 21 -0.15 3 -0.57 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.3 > 7.2 > 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A1B200000001 > 40.6948 > 35.573 > 10 15 13695869264200326068 10591671 39 18340490066310293255 10670039 82 18202287961468958040 10912923 1 18114169823022873971 11089746 13 18260265287058229444 11724838 91 16950288442139130627 12236239 1 18113896065511576147 12390115 104 17988929929981474321 12555020 224 14117795821561720149 12596602 18 16732983111519855209 12670543 26 17704358753637570862 12730499 353 17632579370217034182 13631057 29 17604996004317263787 13668630 136 14261346964594166085 13862211 1 11600008738964271484 14251752 14 17561365062990000990 14251764 18 17603867823586717445 14341114 176 14562527380170893228 14528608 73 18341326764483080497 15183329 4 17561371651675496058 15188451 53 11025808613080784529 15348495 7 13407086932531287516 15475509 35 11170449346630914336 15961568 22 18334297543618564533 17857418 61 10664101155835722217 19427546 20 18410847773455546455 19784866 140 15410900651831091354 19784866 240 12679468585958548562 200 152 13758362184433288562 20281389 69 18113894970706404756 20526848 3 18041003955434046932 20567600 247 12823298970431932636 21637258 2 11815898933694096434 22061861 79 15769774654240844533 221357 26 16415480441359154784 22224240 67 14851605522726886920 2297311 6 17561083623005894777 23035841 295 11240002256425202461 23081809 10 18261384555219296410 23559900 14 15123214581106026467 26918003 58 13190337959443691039 2767999 5 18113615698652115796 2838139 119 18334297595310860340 29717793 49 14333415549321379576 300161 21 18260260824940604127 3009799 131 16845574228065466194 312425 54 11674866776032978149 314194 84 13110973019685694526 3472631 163 18261118529925427124 34797466 226 17417811789996777457 3545911 37 17988924483477788763 4325135 7 18413105087506151151 465052 167 11818990773724632712 542803 24 18260264152907255811 543368 44 18260267452217612349 5924683 9 14563109065014507057 59682541 52 17060063605904871292 59755656 520 18334288790380405743 > 398.21 18.39 1.57 1.25 0.71 0.08 0.13 9.77 -4.26 -1.47 0.02 1.69 -0.06 -1.4 > 822.291 > 226.6 > 2 5 10 $$$$