73122 -OEChem-05181316073D 90 95 0 1 0 0 0 0 0999 V2000 -4.6897 -0.9746 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 1.1592 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -2.8721 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.6906 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 -3.3730 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2823 -1.9288 -1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0591 -1.5317 0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.8707 -3.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.3452 1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -2.7968 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 3.9836 1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 -1.6899 -0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 1.6455 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 0.4951 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -1.2518 -2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -3.6259 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -0.0935 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8314 -1.3023 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0299 -0.3637 -0.5038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4147 -0.9860 1.0579 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1883 1.1922 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7001 -1.4825 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5012 -2.6624 0.8027 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1742 0.3284 0.4122 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6367 0.0200 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 1.4995 0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9452 -2.8196 0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6458 -0.5407 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -2.1486 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -0.8438 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.5672 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 -1.6437 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 0.5779 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -1.8696 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.4612 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 2.0002 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 3.8598 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6254 -2.1096 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.3512 0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1988 4.9637 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 0.2709 0.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9901 0.1675 -0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7650 6.1696 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -1.7637 -1.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0458 -1.2509 -0.9383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0640 7.2012 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 6.6390 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -3.2187 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -1.4483 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 0.5165 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 2.0452 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -3.4707 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 0.1694 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 0.9965 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 -0.1697 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 1.6803 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -3.5364 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -1.4696 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -0.5299 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -3.0546 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -2.3740 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -0.0477 2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 -1.7694 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 -0.6019 3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -3.7809 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 -3.5540 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 2.4909 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 2.0705 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 2.5532 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0920 -2.9534 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2041 -1.1937 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 -2.3294 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 0.2487 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 4.7343 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -0.2029 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 0.8962 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -1.1654 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -1.9159 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 2.0869 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 8.1037 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 6.8431 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 7.4737 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 5.8347 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 7.1020 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 7.3848 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -3.8693 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -3.3461 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -0.1255 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3906 -0.6752 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -4.5551 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 33 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 26 1 0 0 0 0 4 37 1 0 0 0 0 5 27 1 0 0 0 0 5 66 1 0 0 0 0 6 32 1 0 0 0 0 6 38 1 0 0 0 0 7 32 2 0 0 0 0 8 33 2 0 0 0 0 9 35 1 0 0 0 0 9 39 1 0 0 0 0 10 34 2 0 0 0 0 11 37 2 0 0 0 0 12 39 1 0 0 0 0 12 44 1 0 0 0 0 13 41 1 0 0 0 0 13 79 1 0 0 0 0 14 42 1 0 0 0 0 14 88 1 0 0 0 0 15 45 1 0 0 0 0 15 89 1 0 0 0 0 16 48 1 0 0 0 0 16 90 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 34 35 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 40 43 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 45 1 0 0 0 0 42 76 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 44 45 1 0 0 0 0 44 48 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 M END > 73122 > 1.2 > 1 8 7 10 3 6 9 2 4 5 > 50 1 -0.56 10 -0.57 11 -0.57 12 -0.56 13 -0.68 14 -0.68 15 -0.68 16 -0.68 2 -0.43 21 0.28 22 0.34 23 0.28 24 0.14 25 0.28 26 0.28 27 0.28 28 0.06 29 0.06 3 -0.68 31 -0.28 32 0.66 33 0.66 34 0.49 35 0.09 36 0.14 37 0.71 38 0.28 39 0.56 4 -0.43 40 -0.14 41 0.28 42 0.28 43 -0.28 44 0.28 45 0.28 46 0.14 47 0.14 48 0.28 5 -0.68 6 -0.43 65 0.4 66 0.4 7 -0.57 74 0.15 79 0.4 8 -0.57 88 0.4 89 0.4 9 -0.36 90 0.4 > 10.8 > 25 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 43 46 47 hydrophobe 6 12 39 41 42 44 45 rings 6 17 18 20 21 24 26 rings 6 2 17 19 21 28 33 rings 6 20 24 29 31 34 35 rings 8 1 17 18 19 22 23 25 27 rings > 48 > 14 > 1 > 0 > 0 > 0 > 1 > 8 > 00011DA200000001 > 185.1398 > 127.152 > 10032420 55 17314485184718473603 10076449 9 17603587461360555619 10190206 1 18261401005972337188 11062273 19 18050005798933336197 11331351 85 18059861666788406737 11434127 23 18409169875313897310 11524674 6 10952051156348232333 11991303 11 17835523725989452293 12788726 201 18188481385268222785 13540713 5 17825666647865630930 13617811 41 18410015472595630948 13690498 29 18271810056260501550 13782708 43 17918275329871364578 13811026 1 18343019995574288458 14068700 675 18333168379921497092 14068700 686 18342166779342422416 14394314 77 18409172091332275649 15183329 4 18273501174006760610 15198563 99 18409731724906780493 15276724 80 18197787595856424506 15444296 8 18343024346081008085 15448158 91 17829061140803791611 21033650 10 17969236546935602146 21583282 1 17984421017068894588 21772528 278 17835244445883883764 21927370 108 18336000717458180121 22122407 14 14707226409206312358 23516275 100 18265891553232441240 23559900 14 18120646088317891267 23576562 1 18266728277206148711 24771750 20 17469613261462722036 27425 322 17545884824008200708 354706 132 18046647620487444326 4353968 344 18338516345098504338 437815 12 18410007784540886991 497634 4 17988652860924174530 6058803 2 17682106682685606698 > 893.91 17.09 7.28 2.18 20.92 20.23 -1.03 -17.17 -7.33 -3.85 -1.83 -0.85 -0.83 1.66 > 1933.903 > 478.6 > 2 5 10 $$$$