68254577 -OEChem-04262414233D 65 67 0 1 0 0 0 0 0999 V2000 2.3581 -2.8548 1.7705 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 3.3998 0.8678 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 2.2719 -0.6217 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -2.2495 -1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -1.2270 -0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 2.5276 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 -0.2032 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 3.0370 0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -1.2968 -0.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 1.4100 -1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 0.7317 0.5403 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7999 0.9360 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 2.0650 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 2.0087 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 3.2915 1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 0.1984 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 -1.4223 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 0.3342 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 -0.7953 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -1.7589 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -1.4817 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 -1.6693 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -1.3728 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -2.3781 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -1.3607 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -2.4608 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -0.8802 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.7736 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.8225 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.1596 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 0.6060 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.3070 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 3.0422 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 0.3605 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -0.0059 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 1.2432 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.8968 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 2.5149 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 2.2212 3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 1.6328 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 3.7539 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 4.0090 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 1.1741 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 3.9115 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 0.7462 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 1.0098 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.6220 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 -0.4317 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.9319 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 -1.7811 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -0.8393 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -2.7696 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -1.1009 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -1.4872 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -3.3295 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -2.7409 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 -1.0229 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -1.9448 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 0.6458 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 0.1663 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -0.2260 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 0.8676 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.8905 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 1.3400 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 3.9441 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 25 2 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 44 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 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 32 33 1 0 0 0 0 33 65 1 0 0 0 0 M END > 68254577 > 1 > 1 131 63 49 87 40 119 86 95 120 81 139 105 106 134 103 121 96 55 99 73 115 125 130 21 140 112 9 94 78 90 113 129 76 107 122 116 109 57 35 136 93 45 32 56 37 84 92 34 85 53 143 91 44 98 14 117 102 15 77 97 88 69 22 128 51 138 137 101 71 104 36 123 70 68 111 58 28 31 18 79 83 20 124 43 127 82 54 142 108 66 59 48 141 72 33 3 27 80 60 39 50 110 41 126 74 25 46 114 118 133 100 52 89 47 26 62 17 16 24 132 75 19 4 29 144 11 42 30 135 64 6 12 2 67 38 7 65 23 5 13 8 61 10 > 32 1 -0.33 10 -0.73 11 0.3 13 0.27 15 0.27 16 0.3 17 0.54 2 -0.34 20 0.09 21 0.29 22 0.12 23 -0.15 24 0.1 25 0.57 26 -0.15 27 0.3 28 -0.15 3 -0.34 31 0.3 32 0.57 33 0.74 4 -0.57 44 0.36 5 -0.57 51 0.15 52 0.15 55 0.15 6 -0.57 64 0.37 7 -0.66 8 -0.9 9 -0.48 > 10.8 > 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 16 18 19 hydrophobe 3 21 29 30 hydrophobe 6 1 9 21 22 24 25 rings 6 20 22 23 24 26 28 rings 6 8 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04117B7100000001 > 82.1646 > 55.837 > 10006869 2 18266199364615353651 10369192 42 14116364330041343050 12166972 35 18114172008918640631 12633257 1 18338517430870350124 12788726 201 18059861683862910649 13140716 1 17895471535187459858 13583140 156 16009613316320707691 13965767 371 17476361600034805427 14955137 171 17973746683049795882 17349148 13 18408880707655061735 17980427 23 18270391668701259242 20764821 26 18191048843766981528 21033648 29 16950273010332231647 21864079 5 18269012920001509361 23557571 272 17203327767454037795 23559900 14 18343021086332887182 3493558 16 18271230673946926714 35225 105 16592841729864319664 392239 28 18046097976015892419 469060 322 18270410391344521915 474 4 18334849541331306666 5895379 119 17916598539635351876 9981440 41 17973436899832763770 > 630.89 10.42 4.26 2.46 3.97 2.58 -0.03 1.79 0.53 -2.4 -1.63 0.7 0.43 -2.98 > 1305.442 > 363.8 > 2 5 10 $$$$