638099 -OEChem-03282421293D 18 17 0 1 0 0 0 0 0999 V2000 -0.8084 -1.0989 -0.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 0.2941 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -0.3716 0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8954 1.3140 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -0.7614 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.6238 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 0.8217 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.0870 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 0.8617 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 2.1512 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 1.7360 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -1.5017 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -0.2942 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -1.2901 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.0874 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 1.2804 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 1.2334 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.5433 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > 638099 > 0.4 > 1 2 3 > 3 1 -0.68 18 0.4 3 0.28 > 1 > 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe > 6 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0009BC9300000001 > 6.7022 > 15.223 > 139733 1 11023812994648354890 16714656 1 18194124010454671606 20096714 4 18262812876705733865 21040471 1 17917439691715839449 24536 1 17969775474319116393 29004967 10 17749676194712335496 5943 1 9222140008332435804 > 117.61 2.16 1.26 0.88 0.23 0.28 0.11 -0.08 -0.33 -0.27 0.26 0.07 -0.06 -0.31 > 204.726 > 79.3 > 2 5 10 $$$$