54679933 -OEChem-04262405033D 50 52 0 1 0 0 0 0 0999 V2000 -3.2099 1.6227 -1.2877 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.0496 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -3.0279 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -2.4566 1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 1.2784 -1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 2.0728 -2.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.7659 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.5761 0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 2.7736 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 2.0755 1.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0138 3.2057 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 -0.0576 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -1.3171 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 0.3619 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.1184 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -0.9870 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 -1.7709 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 3.2026 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 0.3615 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -2.1271 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4335 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -0.4532 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 -1.6981 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -0.6923 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 0.2509 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -1.7739 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 0.1127 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 -1.9122 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 -0.9688 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 2.3117 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 4.1662 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 3.1890 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 3.0392 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2751 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 2.1006 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 2.3181 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 4.0833 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 3.2326 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 1.3089 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -3.1027 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5489 -0.1133 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 -2.3346 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.2311 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 -3.6300 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -2.5471 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 0.8372 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -2.7536 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9087 -1.0757 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 3.0201 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 3.5631 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 21 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54679933 > 0.8 > 1 60 28 35 59 56 47 49 54 39 36 72 70 83 50 10 61 51 73 75 22 77 58 13 55 71 84 74 78 33 63 11 57 30 41 52 79 32 80 82 46 16 7 29 27 23 67 38 34 25 68 62 53 64 76 81 21 8 48 24 65 5 44 45 14 12 37 66 69 19 15 17 43 18 40 9 31 6 20 4 3 42 26 2 > 38 1 1.45 10 0.3 12 0.12 13 0.03 14 0.62 16 0.03 17 0.05 19 -0.15 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.12 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 49 0.42 5 -0.65 50 0.42 6 -0.65 7 -0.48 8 -0.55 9 -0.98 > 6 > 11 1 18 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 12 13 19 20 22 23 rings 6 24 25 26 27 28 29 rings 6 7 12 13 14 16 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0342597D00000001 > 83.5781 > 55.862 > 10165383 225 17910686688782652344 10366900 7 18113903762472869979 10498660 4 17749945540891494957 10670039 82 17675924270251420215 11421498 54 14490466478791993604 11513181 2 18049450532232874383 11595378 159 16660631964940713071 12035758 1 18270099315368798136 12107698 1 18130785629767206517 12236239 1 15985110716701658395 12403259 415 18410007758312166889 13134695 92 17632574946753861488 13402501 40 18408608075635971430 13782708 43 18409168813681969243 13911987 19 18128279894618563734 13944108 23 16678927525169724133 14251757 17 18412543180454270747 15961568 22 17678457695471770869 17349148 13 16200440160538240878 17357779 13 18130228156002406976 1813 80 16702036227221463406 21033648 29 18408876352404995785 21033650 10 17387712517542029902 21792961 116 18336847316391122494 22122407 14 17417550072386548907 221357 26 18342458123441016869 22149856 69 18125737909935425483 22182313 1 18339630217994254888 22393880 68 18335697204829926723 23536364 44 18127701430667755606 23557571 272 18187085079006117723 23559900 14 18410572894699249889 350125 39 18409175428083851801 46194498 28 18335989769507316860 469060 322 17168727258094568945 495365 180 17845369024140347882 508706 21 18186512194798778413 5252454 2 17679577840580995549 5281201 14 18411984680160833821 59755656 215 18408041793215397551 6287921 2 18265897037034116597 6823239 73 18260826003302031468 7471813 234 16702023067410078922 7495541 125 18410015442061712166 7808743 9 17531525352573261981 > 556.37 12 3.51 1.7 6.62 1.58 -0.18 -2.76 2.96 -1.45 0.15 -0.3 0.9 3.51 > 1190.545 > 308.9 > 2 5 10 $$$$