69325064 -OEChem-04262418533D 52 55 0 0 0 0 0 0 0999 V2000 -5.1103 -2.4339 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 -0.2063 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 -1.3300 0.4402 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 1.7789 1.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -2.3453 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 2.9366 -0.7454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 0.6508 -0.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 2.1994 0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -0.9040 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -0.3844 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -2.3583 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -1.8663 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 0.9800 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.7330 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 1.2598 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -0.3369 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -2.5309 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 2.4353 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -0.1004 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 2.7862 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 -2.7021 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 1.8733 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 3.2831 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 1.1886 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 2.9127 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5989 -1.6181 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -3.4347 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 -0.4057 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 -0.8751 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 0.0118 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 0.1588 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -2.9127 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7951 -2.8515 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -1.9950 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -2.4178 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 0.5807 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 -2.0447 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -3.5211 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 2.0661 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 3.7423 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -1.7239 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -3.2654 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 3.8652 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 4.2106 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 1.4446 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 3.5397 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -1.7591 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -2.5276 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -0.7857 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -3.6201 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -2.8501 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -4.4016 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 13 2 0 0 0 0 4 25 1 0 0 0 0 5 14 2 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 16 2 0 0 0 0 7 22 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 69325064 > 1 > 1 62 79 14 61 98 43 63 93 115 95 82 44 76 48 4 68 118 80 38 75 27 18 110 12 60 88 46 116 29 28 5 73 55 58 31 89 85 24 36 117 57 86 102 23 13 39 22 105 25 41 112 37 35 33 19 53 10 106 90 70 97 74 30 16 9 42 71 84 6 92 72 66 3 69 108 20 113 2 51 52 103 64 104 83 11 67 47 17 109 78 49 34 87 59 107 100 54 50 111 96 40 56 81 101 99 21 114 26 7 32 91 45 94 65 77 15 8 > 30 1 -0.56 10 0.37 11 0.28 12 0.28 13 0.41 14 0.11 15 -0.15 16 0.26 17 0.18 18 -0.14 19 -0.15 2 -0.84 20 0.51 22 0.72 23 -0.15 24 0.16 25 0.16 26 0.26 3 0.31 36 0.15 4 -0.62 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.71 6 -0.87 7 -0.57 8 -0.62 9 0.37 > 7.2 > 11 1 1 acceptor 1 27 hydrophobe 1 5 acceptor 1 6 donor 1 7 acceptor 3 2 4 13 cation 4 6 7 8 22 cation 5 3 5 14 16 19 rings 6 1 2 9 10 11 12 rings 6 4 13 15 18 23 25 rings 6 7 8 16 19 22 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0421D10800000001 > 71.9467 > 55.934 > 11552529 35 18129379306596908664 12166972 35 17676769859302760303 12553582 1 18191324696615618757 12596599 1 17987252031306710785 12633257 1 18122348982273086120 12838863 1 18265595749220912042 13122387 1 16895962336967203879 13140716 1 18339081476130434008 13544653 18 18411419561608007437 14117953 113 18339640023810605215 14178342 30 18268997479446562440 14790565 3 17396704663079583548 15475509 84 16963510310155769050 19026451 147 18198613514342911607 19141452 34 18194125122841385881 19611394 137 17118032925956788686 20028762 73 18272079513756091030 20764821 26 18189078480222508323 20775530 9 18408890628670520545 21673915 165 18413387627049194916 22113638 7 18052536865825153479 22907989 373 11603113850460090081 25265897 201 17412492159594683047 3680242 22 18265063586209837763 392239 28 18411140242457031235 463206 1 18125720330164504471 57527585 103 17605586317143090731 6287921 2 18201173060835892071 > 514.91 10.32 4.76 1.31 0.35 0.49 0.04 -6.39 1.92 -0.93 0.26 -0.81 0.05 -0.93 > 1104.5 > 282.5 > 2 5 10 $$$$