6375741 -OEChem-04232420183D 51 51 0 1 0 0 0 0 0999 V2000 3.2576 -0.2807 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -3.4183 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -4.2113 1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 1.9356 -0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4954 1.5884 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 1.2637 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 1.4260 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 0.4221 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 2.3089 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 0.5816 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.1276 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 1.2419 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 1.3501 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.1039 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 0.4638 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -2.0077 -2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 -0.5435 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 2.1664 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 2.2501 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.8358 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -2.7567 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 -0.6242 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -3.5522 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 3.0231 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 2.0150 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 2.0888 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.7251 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 1.8327 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 3.0098 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.0947 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 0.5373 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 1.7180 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.4280 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.7810 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 3.6567 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 3.8548 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 1.1483 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 0.0049 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -2.1217 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -2.4256 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -0.0131 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 2.7959 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.6688 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -3.8831 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -2.5046 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -3.1321 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -1.7170 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 -1.3452 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.1970 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -1.1663 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -3.9175 3.0361 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 11 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 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 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 END > 6375741 > 1.2 > 1 39 108 32 5 101 19 71 88 40 131 37 31 74 47 142 110 102 75 2 64 42 121 36 15 48 138 65 44 4 86 78 135 114 45 120 115 85 50 76 21 99 17 122 35 8 25 33 87 54 126 24 129 148 106 112 133 147 6 63 113 51 118 49 127 95 11 103 18 92 146 119 107 60 91 104 125 43 14 94 56 66 34 128 84 123 105 53 136 27 68 130 79 77 9 89 73 72 149 61 13 93 29 137 117 70 59 57 30 143 144 3 22 46 26 67 58 82 109 55 7 81 98 80 100 97 28 111 132 140 69 90 139 23 10 38 83 145 134 141 12 20 116 124 41 52 16 62 96 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 0 > 1 > 3 > 0 > 0 > 1 > 3 > 0061493D00000001 > 15.7746 > 40.655 > 12788726 201 18050572034082688182 14178342 30 17631458860536729657 14251757 17 16343706534258887549 17138139 8 18199168746023206727 17909252 39 17345492404622150103 20567600 347 18201726102521151557 21421861 104 17909562653181708225 35225 105 18195251237411729495 4409770 3 17912112691181604396 469060 322 17396110475570484242 > 455.72 7.53 4.8 2.42 6.57 4.96 -0.42 -4.7 -0.83 2.18 2.54 -0.77 1.38 -1.34 > 901.991 > 270.2 > 2 5 10 $$$$