3014260 -OEChem-03282407213D 26 26 0 0 0 0 0 0 0999 V2000 1.4576 -2.0707 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -2.6204 -0.3218 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5174 -3.4796 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 3.4807 0.0795 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1695 2.1375 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -2.4931 -0.1207 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9461 2.3289 -0.0419 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5901 0.5157 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 0.2933 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 0.6556 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -0.9969 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 1.3952 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.1852 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 1.2069 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -0.0833 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 0.9154 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 1.4347 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -0.2682 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 -0.2528 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 1.4797 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 2.3926 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.2269 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 1.8404 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 0.0923 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 1.0121 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.8124 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > 3014260 > 0.6 > 1 2 > 17 1 -0.53 11 0.08 12 -0.15 13 0.13 14 0.13 15 -0.15 2 -0.52 21 0.15 22 0.15 26 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.14 9 -0.14 > 4 > 9 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 9 11 12 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 002DFE7400000001 > 47.9357 > 45.834 > 1 1 17906169551286047509 10967382 1 17907010682065921219 11833330 49 18192706976284940064 12173636 292 18338515236058114476 12553582 1 18121773100083914042 13140716 1 18122343750860339209 13380536 305 17834964070380668918 14508225 48 18124306361973265812 14648413 74 17399520022299152353 14790565 3 18338812186044994697 15490181 8 18049713032249863747 16945 1 18339350959125392032 17134986 127 18119814612408584596 193761 8 18339074878654498507 19591789 44 18267874873658128195 20510252 161 18269837678381888216 20645476 183 18334298626218893148 20645477 56 18411143528544914216 20645477 70 17758672249028772077 20671657 1 18047191856656523810 21501502 16 18336256865123541266 21524375 3 18189888717175819496 2255824 54 17619347606817350477 2334 1 17689710187590149425 23402539 116 18199465643832130974 23419403 2 17130136735609561496 23526113 38 17632581522533284204 23530152 11 18267581299927076901 23552423 10 17548411510450535161 23557571 272 18199761408903669476 23559900 14 18272935999892645772 23598294 1 18335974358921793106 2748010 2 18265901246054346617 3071541 12 17547014030944635632 3071541 250 17615978041606404892 352729 6 18267013973228102651 458136 41 18052834545719181897 559249 180 18335701603836806418 573450 72 18261943129677001752 68521 5 18265897041191712614 7364860 26 17547006325683583889 81228 2 18268147745735970697 > 289.96 5.3 3.74 0.68 7.09 0.16 -0.01 -1.31 1.18 -4.13 0.11 0.28 -0.02 -0.18 > 605.621 > 165.1 > 2 5 10 $$$$