53394384 -OEChem-04192423403D 51 51 0 1 0 0 0 0 0999 V2000 -1.1445 -1.4749 2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 3.5423 1.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 1.6187 1.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.2702 -0.8924 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0311 -0.1586 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 -1.5818 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -0.8627 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -1.3378 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -0.8938 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 1.1315 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -2.0627 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 -0.5657 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -2.0038 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -2.9536 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 2.9979 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 1.6946 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0286 0.2735 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -2.2657 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 2.8853 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -2.6888 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 1.9155 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 1.7589 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 2.3020 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -2.1761 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.0761 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -0.5407 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0313 -0.5774 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -2.2747 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -2.3332 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 -0.6481 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 1.6619 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -0.2746 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -0.3516 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -2.1637 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -4.0030 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -2.8299 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 3.6996 -2.3014 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.3977 3.4440 -0.7125 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.1951 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -0.0160 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 0.0829 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 3.8845 -0.5685 H 1 0 0 0 0 0 0 0 0 0 0 0 1.3762 2.5555 -1.6628 H 1 0 0 0 0 0 0 0 0 0 0 0 0.5586 -2.1227 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -2.8602 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.8998 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.8664 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 1.9854 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.0935 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 2.3382 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 3.8037 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 3 0 0 0 7 9 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 3 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 3 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M ISO 4 37 2 38 2 42 2 43 2 M END > 53394384 > 1.2 > 2 28 140 139 58 49 92 75 99 141 78 152 18 85 146 107 102 61 163 135 32 142 9 123 53 46 133 113 11 106 76 150 126 12 26 23 30 19 51 160 103 162 158 161 136 25 81 114 116 127 20 74 128 50 66 1 149 90 80 100 157 16 120 109 10 168 138 47 115 147 144 117 4 43 72 24 40 134 129 95 77 82 94 118 8 132 62 130 36 96 159 52 5 148 110 79 39 42 68 151 124 97 105 122 22 121 71 93 38 131 14 13 67 84 137 59 37 73 112 56 64 6 125 15 57 153 31 98 3 89 166 54 27 167 86 34 55 60 17 119 87 91 154 104 48 165 70 21 7 155 88 35 169 164 63 108 65 41 101 83 111 33 29 45 69 143 44 145 156 > 26 1 -0.57 10 -0.29 13 -0.15 14 0.14 15 0.14 16 -0.29 18 -0.15 2 -0.65 20 -0.29 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 39 0.15 4 0.28 44 0.15 45 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 9 -0.14 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 15 16 19 21 hydrophobe 5 11 12 14 17 20 hydrophobe 5 4 6 7 8 9 rings > 23 > 0 > 1 > 0 > 3 > 4 > 1 > 46 > 032EBBD000000002 > 19.1287 > 40.655 > 11112241 14 16841615036596168928 12156800 1 17264461623054139181 12539773 59 17773036586175763638 13402501 40 18261668263932071684 13615921 28 16985759898268457864 14123250 116 17550380735601340978 14251757 17 17822281371305476884 14363568 33 17972613348427904676 23352939 185 18272356565274572023 23419403 2 18408884032291726731 35225 105 17410522899609014532 469060 322 16953128347450432051 > 455.72 7.63 4.36 1.92 8.45 1.88 0.52 -2.56 -1.03 1.92 0.25 -1.73 1.13 0.78 > 904.79 > 269.7 > 2 5 10 $$$$