44246590 -OEChem-04182400153D 91 94 0 1 0 0 0 0 0999 V2000 5.7377 2.6961 -2.3023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0184 1.8429 -0.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -0.5243 0.6712 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3160 -2.5185 -0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -2.1058 -0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 3.0476 0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -1.1602 -2.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 5.0861 1.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 3.2274 2.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 0.9375 0.8122 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6916 -2.4297 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1624 -0.9779 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -3.0334 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2953 1.1229 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -3.0802 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 -1.0264 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 -0.1685 2.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 1.6377 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -2.9788 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -4.4032 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2420 -1.8605 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 3.9038 -0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1931 -1.6055 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -5.4626 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -2.5227 -2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -4.5029 -2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 4.0578 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -4.8726 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 5.2187 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 3.8133 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -0.2930 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -5.1172 3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 5.0936 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 4.4453 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.2501 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 1.1189 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -0.1168 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 1.6211 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 0.3852 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3959 1.2543 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.3238 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 -3.0688 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -0.3363 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 -0.8646 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -2.6304 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 1.9886 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 1.2662 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -4.0642 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -2.4317 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 -2.0875 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 -0.8761 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -0.6605 3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 0.0182 3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 1.4902 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.1684 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 -2.5724 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -4.3266 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 3.5576 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -1.4735 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -2.3390 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -6.4082 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -5.6793 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0240 -2.7945 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -1.4419 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -2.9922 -3.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -5.0022 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -4.8234 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -4.8575 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 3.0992 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -5.1177 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -5.8034 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -4.1759 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 6.1232 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 5.3548 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 0.4599 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -0.4280 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -0.7769 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -4.2642 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -4.8820 3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -5.9669 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 6.1217 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 4.8952 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 5.0459 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 5.3965 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 4.5661 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 3.6747 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 3.7778 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 2.2461 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 1.4004 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -0.7945 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 0.0884 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 40 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 21 2 0 0 0 0 7 77 1 0 0 0 0 8 29 1 0 0 0 0 8 30 2 0 0 0 0 9 30 1 0 0 0 0 9 87 1 0 0 0 0 9 88 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 57 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 58 1 0 0 0 0 23 31 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 32 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 35 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 89 1 0 0 0 0 37 39 2 0 0 0 0 37 90 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 91 1 0 0 0 0 M END > 44246590 > 1.2 > 2 31 111 134 67 88 125 72 51 92 137 69 42 18 24 60 57 118 143 149 140 104 64 144 38 124 66 94 115 19 43 135 145 59 116 85 112 127 79 109 45 35 82 138 84 61 77 75 76 89 90 99 74 151 28 108 101 29 17 39 10 148 34 129 83 117 122 146 63 80 121 113 105 20 11 133 33 147 97 81 40 25 15 150 141 110 47 103 120 13 142 22 32 98 30 126 41 71 36 58 9 65 91 37 139 6 132 23 50 128 87 106 55 93 78 27 107 102 5 136 54 114 44 3 95 96 16 152 100 14 86 21 46 73 26 48 12 68 131 1 62 70 4 123 7 130 8 52 49 53 56 119 > 34 1 -0.18 10 0.27 11 0.37 12 0.27 13 0.37 15 0.37 16 0.27 18 0.37 2 -0.18 21 0.55 22 0.37 23 0.37 29 0.25 3 -0.81 30 0.55 31 0.14 35 -0.14 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.79 40 0.18 5 -0.79 6 -0.79 7 -0.85 77 0.4 8 -0.7 87 0.4 88 0.4 89 0.15 9 -0.85 90 0.15 91 0.15 > 14.4 > 13 1 28 hydrophobe 1 3 cation 1 32 hydrophobe 1 7 donor 1 9 donor 3 19 25 26 hydrophobe 3 27 33 34 hydrophobe 4 4 5 7 21 cation 4 6 8 9 30 cation 5 3 10 14 16 17 rings 5 4 5 13 15 21 rings 5 6 8 22 29 30 rings 6 35 36 37 38 39 40 rings > 40 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02A3263E00000002 > 107.0415 > 65.973 > 10032420 55 18341878719299281360 10816530 145 17971188381769471316 12788726 201 18339354275473199122 13761468 95 18272101460885232404 14068700 675 17699845417483176415 15219462 58 17897747365976357595 15448158 71 18267305335488599816 17974551 9 16958191487028171299 19246450 95 18045759232272330434 19304152 47 18260841370953193688 20642791 239 18125416830859614631 21927370 108 18125162885868961771 25019877 29 16629703854325142775 3388396 114 18269820051625596318 50677037 204 18120658187305015620 5252454 2 18059297552191680955 6608658 132 18270677700896773286 > 792.05 11.95 9.76 2.81 29.82 1.91 -0.25 7.16 -2.4 -8.36 0.36 -2.91 -1.01 -3.42 > 1618.754 > 462.8 > 2 5 10 $$$$