127670 -OEChem-05072416133D 56 55 0 1 0 0 0 0 0999 V2000 -4.4185 -1.6380 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 0.3150 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -1.7646 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 2.5281 -1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 0.0962 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.6040 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -1.4009 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.0940 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 3.1249 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 3.0350 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -1.7655 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 2.5894 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.3745 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -1.1152 1.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7021 2.2584 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 1.2360 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 1.6283 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -2.6243 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -2.9786 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -1.3643 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -2.7232 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -1.9398 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -2.1481 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 1.5786 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 0.2862 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 0.6633 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 0.0363 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 0.4374 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.9697 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 -1.6883 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 2.2822 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 2.6673 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 2.8673 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 4.1651 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 3.4377 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 3.6997 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -1.2911 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 2.4058 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 3.6650 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.0831 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 0.5107 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 0.7290 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -1.6538 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 2.4936 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 1.0090 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 0.9566 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 1.2523 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -3.1134 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -4.0489 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -2.4501 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.0423 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -3.0486 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -2.2709 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 -1.8037 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 0.2636 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 -1.0202 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 3 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 3 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 3 0 0 0 20 51 1 0 0 0 0 21 23 2 3 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 127670 > 1.4 > 1 77 93 114 50 164 72 47 89 113 10 110 79 134 71 30 90 46 3 13 39 82 125 121 118 127 60 58 172 101 63 19 52 157 43 2 69 155 76 34 94 122 12 140 173 129 167 41 105 78 162 54 168 65 53 45 126 84 120 83 98 95 135 31 57 92 147 24 166 35 36 61 6 96 55 17 87 152 9 165 148 132 153 145 91 38 51 112 59 85 64 141 160 136 20 86 18 143 169 131 97 158 108 170 44 137 81 28 7 37 75 130 8 66 48 107 149 4 161 128 23 40 144 25 49 119 62 14 133 115 16 111 104 80 99 32 109 150 15 124 88 29 116 27 163 21 100 56 26 42 159 70 74 117 5 142 11 102 156 171 154 22 33 103 68 106 151 139 67 73 146 138 123 > 29 1 -0.28 11 -0.29 13 0.14 14 0.42 15 -0.29 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.4 37 0.15 4 -0.57 44 0.15 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.4 7 0.14 9 0.14 > 15 > 6 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 3 2 4 24 anion 4 9 10 15 17 hydrophobe 5 5 6 7 8 11 hydrophobe > 24 > 1 > 0 > 0 > 4 > 0 > 1 > 1 > 0001F2B600000001 > 5.6902 > 30.504 > 12100795 323 18269258214231818928 12422481 6 18264506026529881737 12596602 18 16226632726498230106 12633257 1 17917144030541486168 13402501 40 18268143158900860968 14081887 123 18046346323107962367 14251757 17 18125435307080174954 3052486 1 17604999104739701574 35225 105 17700402856829915872 3524813 1 18195242218027724986 508706 21 18191299382141536597 56638632 10 17702928340660511240 57091435 65 18044387238411592748 > 470.43 9.36 4.56 2.04 2.98 0.6 0.09 -3.32 -4.8 0.01 1.06 -1.26 1.37 2.18 > 890.432 > 288.6 > 2 5 10 $$$$