14557102 -OEChem-03252313513D 67 72 0 1 0 0 0 0 0999 V2000 6.0280 -0.0842 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -0.4568 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 -2.8173 0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 -2.6543 1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 3.5655 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -0.3157 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 3.7773 -0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 1.1260 -0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4747 1.2773 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -0.1974 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 2.1249 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -0.8564 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -0.7235 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 1.4846 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.1618 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 1.9913 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 1.9972 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -2.1414 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -2.0258 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 2.3584 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 1.6919 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -2.7292 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 0.3167 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.3323 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 2.4277 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 0.3985 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 1.7784 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 0.3712 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.8113 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 2.5280 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7508 1.8627 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 0.0947 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 -0.2812 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -2.5985 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -3.4342 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -4.1908 -2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -3.6841 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 0.9986 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.9938 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 2.4949 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.4512 -2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 3.0160 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 2.0170 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 1.9629 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 3.0505 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 1.5186 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 -3.7432 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -2.1349 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -2.0560 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -2.2430 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -3.5469 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 3.5988 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 2.4151 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5460 0.5156 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 -0.9833 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 0.5159 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6043 0.1368 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 -0.1502 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 -1.3623 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 4.0966 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -2.4689 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 -3.9906 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3166 -5.2686 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -3.9022 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -3.0109 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -3.5855 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -4.7070 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 50 1 0 0 0 0 4 19 1 0 0 0 0 4 51 1 0 0 0 0 5 20 2 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 14557102 > 0.8 > 1 4 5 3 2 6 > 40 1 -0.36 10 -0.14 11 0.14 12 0.08 13 0.03 14 -0.12 15 0.05 18 0.08 19 0.08 2 -0.16 20 0.47 21 0.09 22 -0.15 23 0.08 24 -0.14 25 0.08 26 0.08 27 0.03 28 0.42 29 0.28 3 -0.53 30 -0.18 31 -0.29 34 -0.29 35 -0.28 36 0.14 37 0.14 4 -0.53 47 0.15 5 -0.57 50 0.45 51 0.45 52 0.15 53 0.15 6 -0.36 60 0.45 61 0.15 7 -0.53 8 0.14 9 0.28 > 3 > 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 3 28 32 33 hydrophobe 3 35 36 37 hydrophobe 3 9 16 17 hydrophobe 5 1 8 9 10 12 rings 6 10 12 13 18 19 22 rings 6 2 14 15 20 21 23 rings 6 21 23 24 25 26 27 rings 6 6 26 27 28 30 31 rings 6 8 10 11 13 14 15 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 157 > 00DE1FAE00000001 > 125.1016 > 81.495 > 10462674 125 14972874134303453415 10462674 296 17553476286236818991 10622 236 18339344353725206038 11135609 99 18338233766093535782 11135926 11 18335131012608785406 11227688 84 17258218999959851047 11297010 23 17469867901837078981 11524674 6 17346594145633501023 11578080 2 17559660922850881153 11963148 33 18260828254176274290 12788726 201 17845660231123282329 14117953 113 18270116782136017351 14394314 77 18338803415367906801 14790565 3 18194967335889435497 15001296 14 18407757053979067958 15064986 96 18199493033962320779 15131766 46 15649333171181369180 15183329 4 18411983568038682213 15250474 111 18410845577809983598 15276724 80 18335419041436434453 15320467 1 18193275195889427250 15361156 5 18188781672170365420 15484559 13 15803787775868769229 16110190 28 18411421687584969171 16112460 7 18341908359111106585 18608769 82 18114754844844793803 19319366 153 18113336396908271370 20028762 73 18266739083048712658 20511986 3 18187355511257887489 21133410 171 17191167344771539006 21133410 221 15385513675797940819 21267235 1 18263652775167428530 21703447 108 17625526157869884721 21792934 111 18337099056243710640 22149856 69 18336841788056199409 22311459 1 18409169938900116733 22393880 68 18412832400016573804 23522609 53 18197808572736369561 23559900 14 18337386140901338369 24771293 8 18195803201567405616 3004659 81 17968661515043868360 350125 39 18335703775987848113 4073 2 17895204341161001714 44880168 125 17703512086513549870 463206 1 18409168848062105115 563151 97 17688593084104273445 70251023 43 17763175140049796867 > 720.36 16.45 4.77 1.15 2.81 2.5 0.31 0.28 0.04 -2.33 1.3 -0.37 0.81 -2.95 > 1622.167 > 382.5 > 2 5 10 $$$$