16747643 -OEChem-04242423393D 46 49 0 0 0 0 0 0 0999 V2000 -6.2215 -1.0382 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.0154 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 2.7530 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -1.2165 2.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 -1.7346 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -0.7808 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 0.9726 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 1.4100 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 0.5662 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 -1.2495 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.3841 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -2.8055 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -2.4431 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 1.9754 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 3.0666 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 0.8153 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 0.7767 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.0968 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -0.4262 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 1.8982 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 3.0581 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -1.4249 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.5751 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -2.5723 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -1.7226 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -2.7210 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -1.3098 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 0.9717 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -2.2945 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -0.7916 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -3.4517 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 -3.4421 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 -2.3356 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0867 -3.0747 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -3.0681 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -1.7038 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 4.0739 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.0348 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 4.0117 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9380 -1.6950 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 1.8848 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 3.9300 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 0.1920 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -3.3609 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -1.8387 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -3.6143 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 15 2 0 0 0 0 4 27 3 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 16747643 > 0.6 > 1 71 100 122 79 59 56 164 117 60 116 149 28 169 113 138 72 126 162 146 108 123 165 154 74 114 81 132 118 112 148 111 129 115 109 104 153 66 47 87 76 110 40 161 151 64 82 44 163 93 145 142 150 67 33 36 24 168 52 46 137 77 167 31 139 21 147 156 2 140 101 73 34 29 124 128 42 54 106 120 25 61 91 103 144 78 143 3 158 51 53 121 75 127 141 166 6 152 55 119 159 85 48 5 155 84 7 97 50 45 99 102 4 130 125 43 30 160 8 38 131 170 12 63 94 62 65 15 133 88 13 98 10 57 90 136 83 16 26 9 70 134 17 135 37 95 86 14 80 32 18 89 96 68 11 49 157 105 39 92 58 69 41 107 20 22 35 23 19 27 > 36 1 -0.68 10 -0.15 11 -0.15 14 -0.02 15 0.04 16 -0.15 18 -0.15 2 0.33 20 -0.15 21 -0.15 22 0.07 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.48 28 0.15 29 0.15 3 -0.57 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.42 6 -0.14 7 -0.15 8 0.23 9 -0.15 > 3 > 9 1 1 acceptor 1 1 donor 1 4 acceptor 3 2 3 15 cation 3 5 12 13 hydrophobe 5 2 3 7 8 15 rings 6 14 16 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00FF8C7B00000001 > 99.1854 > 45.778 > 10622 236 17534332341572497666 10928967 22 18335143076829652243 114674 6 18263361554725326722 117089 54 18197794201728311654 11796584 16 18190736436615185236 11963148 33 18193549198129282486 11991303 11 17678175985131611005 12107183 9 18057624096180215913 12403259 226 18412261727042586909 12422481 6 17846789507459624679 12553582 1 18194119608203273368 12623949 98 18057620934635808695 12633257 1 18198915720672741153 13140716 1 18342173311053911904 13150687 139 17682697460418649364 13533116 47 18201161074135803409 13540713 4 18339630192193354597 1361 87 18114478832808644011 13690498 29 18336558118107827724 14251740 57 18200592613286206083 14395042 70 11909728232879384152 14790565 3 17259348765279244024 14863182 85 18048882097944455812 14866123 147 18196943171649433921 14950920 106 15482664689244464959 15003188 105 18041829714394223210 15324115 91 16226035704627233490 15537594 2 17968951776996133161 15664445 248 17459469029687807308 17138139 8 18041285357702359802 17492 89 18412823598911438783 17909252 39 18411146831279657314 19246450 95 11885448404423563374 20645477 70 18339359776772547284 20775438 99 18123174972993528802 20775530 9 18334859419908600567 21033648 29 17130123344007014386 21133410 32 16736971096619457762 21279426 13 18334565838252753397 21307412 95 17983299218274895756 21421861 104 18264757921586607736 21703447 108 18338222868854410945 221490 88 18412266125416002652 22393880 68 18188205407902495276 23559900 14 18341043038812235612 239999 70 18337390569022825496 25222932 49 17978793737710981159 3004659 81 18186519886515337166 3421961 26 18342740753721965964 345986 75 17632027419832789297 44062 13 18338237042456919237 44317340 157 8213883457139093595 444735 86 18336822104051659142 463206 1 17975976466803099546 474144 1 17315627396779686322 50009960 94 18117813685735168578 5104073 3 18343586244004643073 59755656 215 18266179616229054060 6823239 73 18342172224985660242 70251023 43 18338247027965719194 7970288 3 18268994176843916262 86090 222 17533505779342245771 9709674 26 18337111262608830457 > 534.83 12.66 4.12 1.52 9.07 1.52 -0.63 -12.18 1.69 -0.5 0.13 -1.88 -1.09 1.31 > 1194.814 > 285.6 > 2 5 10 $$$$