9808868 -OEChem-04162408223D 85 88 0 1 0 0 0 0 0999 V2000 -3.6900 6.2714 0.3474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 5.7544 -2.8447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 2.8257 2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 -5.2720 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 0.5777 1.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.6216 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -2.6942 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 1.9219 1.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -3.5564 -1.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.3648 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7336 0.9038 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 0.7739 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -0.9897 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 -0.8653 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 2.5101 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.4519 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -2.3272 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 -4.0890 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 3.2341 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 2.4159 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 2.2176 2.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -4.9882 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 -4.2522 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -4.3808 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 1.0151 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 4.2458 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 3.0109 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 0.5549 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 5.0344 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 3.7993 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 4.8111 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -0.4432 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -1.8039 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.0124 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -2.7339 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -0.9424 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -2.3032 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -4.1889 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0869 -0.4815 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -4.6490 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 -0.1960 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 0.2445 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 0.5442 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 1.4104 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 1.1065 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 -0.3411 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.8795 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -0.6518 2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 -0.2027 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 3.5730 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 2.0951 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -2.6411 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -3.0602 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 -2.9238 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -2.4114 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 1.9178 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 3.4829 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 2.6958 3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 1.1582 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -6.0343 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -4.9520 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -4.8677 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 -3.4376 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7461 -5.1775 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 -4.3277 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 4.4390 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 2.2312 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 1.4185 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 0.1026 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 3.6117 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6467 -2.8050 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -3.6634 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -2.1393 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 1.0489 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 -3.0280 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -4.4145 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -4.7762 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 -1.2356 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0474 0.4217 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 -5.7190 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -4.1117 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.4783 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0022 -1.0924 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 0.1389 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 0.5868 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 30 2 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 M END > 9808868 > 1.6 > 3 102 69 111 18 120 113 84 55 29 76 78 53 24 103 133 75 11 96 70 87 41 116 83 42 21 95 130 34 90 60 33 38 117 129 125 45 8 106 81 40 37 73 59 12 98 88 132 131 128 107 104 108 44 91 136 39 17 72 54 57 5 62 52 114 109 13 61 79 67 86 4 50 119 64 2 134 19 137 27 71 99 115 93 139 105 10 122 92 123 127 126 85 65 138 43 112 47 48 36 66 20 58 30 28 32 100 124 26 135 63 7 94 89 46 16 1 121 97 77 15 25 82 22 51 74 101 14 110 35 68 23 118 80 9 31 56 6 49 > 44 1 -0.18 10 0.42 12 0.27 13 0.27 14 0.27 15 0.3 16 0.27 17 0.27 18 0.33 19 -0.14 2 -0.18 20 0.3 21 0.28 24 0.57 25 0.57 26 -0.15 27 -0.15 28 0.2 29 0.18 3 -0.56 30 -0.15 31 0.18 32 -0.14 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.14 39 0.14 4 -0.57 5 -0.57 6 -0.81 66 0.15 67 0.15 7 -0.81 70 0.15 71 0.37 72 0.37 73 0.15 74 0.15 75 0.15 8 -0.66 9 -0.8 > 13.4 > 13 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 41 hydrophobe 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 3 18 22 23 hydrophobe 6 19 26 27 29 30 31 rings 6 3 8 10 15 20 21 rings 6 32 33 34 35 36 37 rings 6 6 7 13 14 16 17 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0095ABE400000003 > 114.6993 > 65.973 > 10290309 65 17907876006444611203 11297750 10 18270677688038595968 11331351 85 18339374075552574225 117089 54 18269850872390325506 11991303 11 18044657495039403549 12977781 61 18127382641194922336 131258 38 17270027677278909543 13690498 29 18335990804446755072 15320291 9 18051975814501913522 15361156 5 18189354462289546488 15444296 8 18410579500427517431 15803439 3 17755567262367113965 16090146 7 17622160161924722184 16989713 51 18411429401630920478 16993438 75 18340767018512283903 19315092 285 17631183059195479938 20775530 9 18130503119561134522 21716022 299 17826531142698181589 22440779 20 18410578405042467005 25019877 29 17830187809483016589 3383291 50 17836925599008616251 4394409 98 17543620938272426322 484985 159 18057618559344937768 6695519 79 16696915994924262688 6698420 124 17837782127479296616 6703917 75 18051704243688054569 9831232 110 17904762533819541099 > 809.97 18.47 10.66 2.34 36.36 0.62 -0.32 19.54 7.21 -24.72 3.65 -1.68 -1.91 2.5 > 1686.101 > 463.1 > 2 5 10 $$$$