24881407 -OEChem-04262409283D 58 60 0 0 0 0 0 0 0999 V2000 -1.1191 -0.0613 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8875 -0.5644 0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7185 1.0914 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -1.5236 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -0.5555 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4666 1.2520 -0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3622 -0.7735 -0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3728 -1.7986 0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -0.6974 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 0.0618 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 -0.4236 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 -0.1869 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -1.1420 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7916 0.5827 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 -0.8354 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -1.5008 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1599 0.3510 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -1.4561 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -1.4324 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 0.5078 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.7260 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 -2.2534 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -0.7036 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 -2.2309 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 1.7361 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -2.2137 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 2.2303 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 2.3780 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 3.3661 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 3.5139 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 4.0080 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 -1.7737 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -0.3963 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -0.2506 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 1.1363 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -0.7349 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 0.6566 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9176 -1.2598 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6837 0.1011 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 -2.2262 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -0.8560 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8364 0.2785 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5692 1.6567 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -2.1183 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 0.1027 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 0.7774 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -0.1192 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -2.8611 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -0.0955 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -2.8223 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -3.0410 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9353 2.0783 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 1.7401 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 2.0136 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 3.7502 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 4.0148 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 4.8924 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4647 0.5697 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 58 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 52 1 0 0 0 0 7 8 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881407 > 1.4 > 1 42 64 118 66 82 77 105 36 107 32 115 61 106 72 120 12 73 57 8 116 60 33 16 47 71 80 5 50 70 76 27 28 34 101 100 54 10 43 108 2 91 39 111 41 109 90 84 113 4 99 17 49 31 53 11 93 104 92 95 40 98 102 75 110 56 89 3 69 24 67 114 22 112 7 117 87 85 96 35 86 97 51 30 94 37 74 59 78 68 83 55 119 81 25 65 29 58 38 14 45 88 48 20 9 21 79 52 23 44 18 63 19 103 46 26 62 15 13 6 > 40 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.12 17 0.57 18 0.05 19 -0.2 2 -0.57 20 0.4 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.39 7 -0.42 8 -0.23 > 13 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 19 26 rings 6 16 18 21 22 23 24 rings 6 25 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 017BA8FF00000001 > 65.2598 > 45.671 > 10162869 55 18202562865688699667 10673678 19 18129388253461919066 11135609 127 18272929466250389184 11211813 74 18410291428650649081 11966995 178 18342750623282460564 12013929 2 17968378944423930963 12522641 24 17822285752151403802 12664476 115 18113335310249520084 13617811 41 15769785653646912681 14142895 15 18271526494520639127 14429380 56 18341895199399954053 15145343 6 18410014339320520409 15840311 113 18408044026540142253 16120349 18 18412262839944992391 17686467 74 18186523238166985289 20554085 129 16805040739996376769 20812841 46 18260267447347502112 21033648 29 17458908270757874714 21344244 78 18263628582429514930 21362267 2 18337940269614867589 21792934 111 18260543420339523521 232437 2 9799400128351251819 335507 130 18131630059292888805 3711267 37 17846227635801457809 4625314 4 18409450306597905471 4760202 170 18409724080830357317 59520647 33 17842568348829441209 59521099 67 18060139834936049616 60111433 81 17416112022784180152 9937071 3 10592043562393822333 > 595.45 34.56 3.57 1.11 133.9 3.78 0.13 10.93 1.55 -10.04 -0.09 -0.21 0.07 0.49 > 1248.191 > 335.2 > 2 5 10 $$$$