67195398 -OEChem-04192422423D 66 69 0 1 0 0 0 0 0999 V2000 -6.0871 0.0686 1.8798 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 1.0008 -2.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 4.5257 0.0929 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 -2.6101 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -2.6247 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.3007 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.3752 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -1.2063 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 -0.5756 0.3199 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1506 0.4172 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 1.6133 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 1.6845 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -1.4447 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -0.0730 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 0.9255 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 0.5641 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -2.6514 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -0.7657 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -1.6885 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -2.1595 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 1.5914 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -1.5135 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 -3.6147 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -3.5186 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -0.6342 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 1.9144 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 2.2598 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -0.7586 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -1.2342 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 2.9059 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.2198 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 3.2515 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 -0.2000 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 0.2758 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 3.5744 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 0.5550 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -1.1971 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1396 0.0170 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 0.7175 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 1.4254 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 2.5363 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 2.3205 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 2.0974 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 -1.7714 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -0.9265 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 1.9679 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 -3.1491 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.7406 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -4.5160 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -3.9421 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -3.1682 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -4.2146 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 -3.0035 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.1311 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.0931 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.1483 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -1.3859 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 2.0357 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -0.9415 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -1.7962 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 3.1698 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.6044 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 0.1479 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.3718 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 3.7743 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 1.3606 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 19 48 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 58 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 34 36 2 0 0 0 0 36 66 1 0 0 0 0 M END > 67195398 > 1 > 1 67 55 81 64 31 62 57 80 51 14 68 28 83 53 40 42 33 58 85 12 61 25 5 73 63 71 59 74 72 50 45 3 76 32 78 65 17 46 13 66 24 52 23 75 82 18 37 56 34 70 86 29 77 84 6 9 60 49 79 38 87 69 21 41 36 4 7 35 48 26 16 54 19 11 30 15 8 10 22 39 2 20 27 44 43 47 > 39 1 -0.19 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.2 18 0.12 19 0.16 2 -0.19 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.14 32 -0.15 33 0.19 34 0.19 35 0.19 36 -0.15 4 -0.68 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.62 8 -0.48 9 0.37 > 8 > 9 1 4 acceptor 1 4 donor 1 5 acceptor 3 17 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 18 19 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0401520600000001 > 148.755 > 45.671 > 10290309 65 18114739335465400947 11513181 2 18057035805666859095 12156800 1 16119696219115273437 12522641 33 17759522171897565725 12788726 201 18340756049086454537 13947920 24 17823399540335062317 14004853 49 17978541679245102273 14068700 675 18264486355569369500 14394314 77 18340773650717865881 14840074 17 18410019844181248466 14931854 50 18265029385511731013 14955137 171 18264219169732360523 15183329 4 18342736330011373574 15274700 242 17969496022393380801 15276724 80 18412548678402799510 15361156 5 18337965584003787158 15849732 13 18411989078835326491 16110190 28 18336551615611762903 17980427 23 16414373306074705953 18336668 15 18040998500904494509 18603816 31 16414905375704412294 19311894 1 18339077210980340171 19958102 18 18336543799072218262 20775438 99 16975001229169120599 21133410 38 17770790005924034937 21236236 1 18341050714082116128 23559900 14 18341323509299180416 2818148 4 17463144770727578991 3380486 145 18339093699417422235 350125 39 18410293649238360184 469060 322 16660934278792938549 504579 68 18187940504043821124 57527358 35 15337972348253608017 6009941 240 17313103077211925339 7226269 152 18408318903982797321 > 692.36 14.38 4.33 1.58 20.18 1.39 -0.33 -2.25 -0.63 -3.21 -0.03 -1.76 0.2 0.58 > 1502.821 > 382.3 > 2 5 10 $$$$