432824 -OEChem-04182403293D 37 38 0 1 0 0 0 0 0999 V2000 -4.7695 -1.0832 -0.0550 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -2.3899 -0.1511 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 -1.3083 1.6832 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.1719 1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.0563 -0.0673 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7368 -0.1152 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.1139 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8798 -1.2177 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 0.0295 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 1.2480 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 1.0730 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 -1.1278 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -1.3000 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 0.0016 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 2.1071 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -0.0355 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 2.0701 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 0.9990 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 -1.1803 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.0475 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -0.0901 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 2.0280 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -2.1469 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 0.1600 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -0.8774 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.2819 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.1836 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 -1.8828 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.1497 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -1.3229 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -1.6507 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 -2.0246 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.3386 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -0.8033 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 2.9485 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 2.8755 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 0.9882 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > 432824 > 0.6 > 2 24 8 30 5 12 29 21 33 27 39 32 36 7 13 19 34 25 35 20 40 9 28 22 38 18 37 23 14 17 16 31 4 26 10 6 15 3 1 11 > 21 1 -0.34 10 0.28 11 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 1.16 2 -0.34 3 -0.34 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.56 5 -0.81 6 0.27 7 0.42 8 0.27 9 0.27 > 4.2 > 5 1 4 acceptor 1 5 cation 3 8 12 13 hydrophobe 6 11 14 15 16 17 18 rings 6 4 5 6 7 9 10 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00069AB800000002 > 36.4654 > 25.371 > 11370993 144 17989492909277071033 11543360 7 17968388870588496708 11552529 35 16915370237505402599 11796584 16 18119241762951438010 12202030 40 18343300379122747860 12363563 72 18042399300193110835 12553582 1 17822008744230330449 12596602 18 14404887116409753670 12633257 1 17489879262180099895 12707595 3 18131062702365203466 12714826 92 18335422348392615913 12892183 10 16988284291103214011 13103583 49 17060074630500883563 13296908 3 18413383237518869256 13533116 47 17489309745738680059 14251751 18 18262511469529997634 14251764 30 17822874077072394027 14386348 63 18272651216815132390 15209294 21 12967126086587560516 15527383 91 17418379082008992192 15842332 3 16371555974011055864 16752209 62 17821998809886623987 17804303 29 18410856555698451645 1813 80 18113901619400058141 18785283 64 17986379196070522776 19141452 34 18271807969170548951 19862831 5 16370727032368875820 20281475 54 18342744047719159020 20403669 9 18412267233211752991 20645477 70 17631995478224363996 20681677 155 18041560217775338841 20693207 138 18341895190694020604 20871999 31 18040438767454264284 21591331 117 16662931104211119859 21634736 98 17531250616125879620 22094290 60 18113621161818835236 22943178 12 18270384053782389256 23402539 116 16732988575029043622 23557571 272 18334002917599686016 23559900 14 18335412461536487564 23598291 2 16226877836107891968 238078 22 16661224657743106723 3082319 5 16805322167438224564 31174 14 17845929731841596816 3286 77 17846221093743014163 458136 41 17700685431561231088 474 4 15479820351494746560 4921388 177 18187933815519010076 5352402 22 17846785108906522494 57096353 35 16515404058086181724 574716 61 16081094778976535790 603831 33 16371001871748039436 6049 1 18342449344370154104 7097593 13 14261075320602306772 7495541 125 18413669115633461472 7615 1 16009297726281718780 7970288 3 17968668244978988939 > 358.34 9.38 2.06 1.6 3.48 0.13 -0.17 5.33 0.75 -1.54 0.22 0.96 -0.21 2.33 > 747.827 > 205.5 > 2 5 10 $$$$