70679350 -OEChem-04252408553D 65 67 0 1 0 0 0 0 0999 V2000 3.7302 2.4826 -0.9107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 1.3468 1.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 1.9110 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 -0.7762 -0.2142 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2841 -2.4337 0.7661 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -0.2887 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 0.7054 -0.9422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -1.1573 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9068 -1.6884 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 0.0875 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 -0.3177 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8707 -2.0567 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -1.6213 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -0.4498 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -1.2571 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -1.1969 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -3.1721 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.3256 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 0.8945 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 0.2838 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 1.7139 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 1.5422 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -0.4488 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9326 1.6134 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6679 0.2643 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 2.0682 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 0.0771 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 1.3357 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4971 0.0059 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5719 0.2071 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.6770 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 0.6731 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 0.7508 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -0.8409 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -2.9854 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -1.5717 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 -2.3040 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -1.9277 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.3264 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 0.2167 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -1.5952 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -0.7298 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -0.1545 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -1.7990 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.2624 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -3.7565 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -3.6094 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -3.3601 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 -3.0294 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1324 -0.1853 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 1.6164 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 2.7016 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 -1.4282 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 2.4252 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 1.7904 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9294 -0.5409 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 3.0474 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 -0.4925 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4626 1.7452 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 0.8341 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8624 -0.1410 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0956 -0.9051 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3517 0.9749 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9893 0.3692 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0599 -0.7698 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 70679350 > 1 > 1 44 148 141 92 166 138 165 74 93 172 137 77 176 117 157 144 42 160 177 103 48 123 127 108 95 151 156 147 66 63 129 98 64 174 67 119 52 21 89 122 88 82 163 125 46 133 171 111 23 143 101 128 76 146 96 39 83 57 175 36 170 61 132 22 78 113 118 120 80 60 54 70 152 18 109 116 154 38 131 86 155 14 169 11 149 90 94 164 159 91 173 158 25 105 150 102 19 81 47 139 87 79 130 72 161 50 59 85 84 34 126 58 106 7 71 153 104 73 69 27 140 16 115 32 142 110 31 62 8 37 45 24 68 55 26 124 100 28 40 136 135 65 75 167 30 13 107 51 56 121 5 15 162 20 53 3 99 12 6 168 17 43 41 10 112 114 9 33 49 35 134 97 145 4 29 2 > 29 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.3 22 0.18 23 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 49 0.36 5 -0.9 50 0.37 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.73 8 0.27 9 0.27 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 25 29 30 hydrophobe 3 9 16 17 hydrophobe 6 20 22 23 26 27 28 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 04367B3600000001 > 87.0231 > 55.82 > 10 15 17967817154406273129 10165383 225 18342455950319492484 106641 1 17385445432008355281 11115154 58 14692578718752198034 11724838 91 18187364346380084141 12730499 353 18343302527055081087 12925494 130 18263080088349547960 14257110 125 18334011683806862985 14294032 229 18200314458630731343 15183329 4 15841555162790293345 15840311 113 17894633660846826236 17980427 23 17967813898531452262 18335252 98 18341897399035418647 18608769 82 18409450315240120163 19611394 137 17823148963875078201 20157964 124 18413107230447191174 20715895 44 18411982464691042604 21033648 29 18199454627973986576 21033650 10 14836136424969321659 21315764 119 13614522961418688245 21792961 116 18202289078539931786 22224240 67 15574432119820436016 23576562 1 17701248364377039572 24771293 8 18334579023670860237 2838139 119 18410283722756452108 335507 130 18130505323591053047 3472631 163 18187364341589238071 4093350 32 17489312936297566247 4112364 45 17604155929845669804 4258327 124 17968392245931936853 46194498 28 17773320036810835967 5283156 175 11959732685136750113 59682541 35 18040725775440687337 9962374 69 12107799535784166953 > 587.59 23.31 2.55 1.35 29.74 0.61 -0.13 -13.51 2 -1.46 -0.52 0.25 0.18 0.48 > 1207.656 > 337.7 > 2 5 10 $$$$