70738795 -OEChem-05122405443D 55 58 0 1 0 0 0 0 0999 V2000 5.5266 -1.8480 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -0.2008 0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.6985 1.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 2.5119 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -1.2461 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 0.7999 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -1.3144 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 2.0262 0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 0.0887 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3669 -1.4207 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -0.3406 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 0.0840 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -1.7084 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 -0.6548 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 1.3824 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.0429 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 1.3465 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 0.6904 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -0.0393 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.8361 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 2.5473 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -3.2560 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 3.6597 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 1.9533 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 3.7305 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -3.3719 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 0.4959 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -4.8212 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -0.7223 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -2.2772 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 -1.3204 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.5799 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -1.1480 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.9224 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.6770 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -0.9185 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 -2.6489 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 -0.8199 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 0.1710 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 1.6673 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 0.4206 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 2.5612 -3.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -3.7954 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -3.7421 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 4.5539 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 2.8263 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 4.6781 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -2.8477 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -2.8806 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7317 0.6264 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 1.1857 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -0.5336 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -4.8727 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -5.3335 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 -5.3616 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 23 2 0 0 0 0 5 16 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 70738795 > 1 > 1 74 34 142 96 94 81 27 98 54 109 132 60 102 105 31 55 50 58 21 52 120 137 104 78 41 112 118 61 113 131 15 47 83 39 79 123 24 82 93 62 43 129 71 133 57 37 107 115 28 73 80 91 40 6 128 70 144 46 69 59 38 86 99 139 100 125 10 12 32 111 110 44 88 63 97 76 75 148 87 141 49 106 68 7 116 138 122 65 101 135 4 13 145 121 143 18 42 36 9 136 56 147 117 95 25 127 29 126 3 146 53 84 33 119 85 23 66 51 5 103 89 35 16 11 48 114 124 19 90 134 17 30 130 77 8 92 2 108 72 64 22 14 140 45 26 67 20 > 31 1 -0.56 10 0.27 11 0.27 12 0.37 13 0.28 14 0.28 15 0.17 16 0.41 17 -0.15 19 0.11 2 -0.81 20 0.48 21 -0.15 22 0.14 23 0.16 24 0.14 25 -0.15 27 0.26 3 -0.87 4 -0.62 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 0.31 7 -0.57 8 -0.71 9 0.41 > 8.2 > 13 1 1 acceptor 1 2 cation 1 28 hydrophobe 1 3 cation 1 3 donor 1 4 acceptor 1 8 acceptor 3 5 7 20 cation 3 6 7 19 cation 5 6 8 18 19 24 rings 6 1 2 10 11 13 14 rings 6 4 15 17 21 23 25 rings 6 5 7 16 18 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0437636B00000001 > 59.8263 > 66.251 > 10940486 97 18341332305392001270 12107698 1 18261400008944488659 12166972 35 18408603660879596481 12422481 6 17758677741626604378 12553582 1 17968366871576102570 12788726 201 17678736731539345360 13004483 165 18188763938893712312 13134695 92 18040440988269237692 13583140 156 17676498250313769587 13590594 115 17968100763544886765 13726171 33 17125673873973970153 14289585 56 17969765428912838247 14910302 57 18054513504981978006 15276724 80 17822858559608572340 15849732 13 18335981982636397019 17492 89 18190466162734049083 17818456 19 18342177786504253569 18335252 114 18041266674853130549 18681886 176 18411693284179181929 20511986 3 18334569162214321402 21033648 29 17988347170610541569 21033650 10 16628592170306570393 21285901 2 18121504553211582230 2132832 1 18124295353893185614 21641784 216 16807311098632585022 21781051 124 18339931515168605491 21781055 127 17630353890268647561 22393880 68 18053118486197135172 23558518 356 18044940318445993178 23559900 14 18060135462247209992 23598288 3 18196100052094077459 340366 18 18410013255949394631 345986 75 17315057884379714416 4017518 198 17916866812110299942 4409770 3 17609195884867553828 474 4 17460315683864188385 5385378 56 17771074796013702043 9981440 41 17467922212637407024 > 535.49 10.28 4.81 1.9 0.01 2 0.74 2.06 -2.42 -0.38 3.84 0.7 0.17 -3.21 > 1142.793 > 296.4 > 2 5 10 $$$$