154413 -OEChem-04192421513D 69 73 0 1 0 0 0 0 0999 V2000 4.0284 0.1103 -1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -0.9722 1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -4.3122 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -0.5760 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 1.3157 -0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5734 1.4114 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 0.2935 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7911 -0.9297 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 2.6582 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -0.0475 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 2.2971 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 1.9369 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.9455 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -2.0582 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 3.1113 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 3.4174 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -2.0868 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.2620 2.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.6641 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0595 -0.1903 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8260 -1.8844 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8611 -0.5947 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0523 -1.7106 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -3.1901 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -3.2079 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 -0.6076 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -0.0500 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.9760 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 -0.6691 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 4.3387 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 4.6449 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -0.9700 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 5.1054 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -4.2601 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 0.8924 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 0.7119 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.9691 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 3.3572 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 2.2055 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 1.9096 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 2.9675 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 1.3238 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -2.0702 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 2.5866 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 3.0664 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -2.0340 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 0.7334 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.9274 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 -0.7428 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1464 0.8818 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 -2.1527 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 -2.6826 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9602 0.2475 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8684 -0.9280 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6283 -2.6386 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 -1.4124 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -4.0541 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7831 0.3785 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 -1.3098 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 0.1898 3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -1.4843 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 4.7035 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 5.2400 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -0.2303 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -1.9724 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 6.0619 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -5.2252 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -4.1413 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 -3.4934 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 14 24 2 0 0 0 0 14 43 1 0 0 0 0 15 30 1 0 0 0 0 15 44 1 0 0 0 0 16 31 2 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 28 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 154413 > 1 > 1 15 19 9 8 18 21 3 20 16 4 14 5 12 17 13 2 23 6 7 10 22 11 > 42 1 -0.36 10 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 0.27 24 -0.15 25 0.08 26 0.27 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 0.28 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 57 0.15 6 0.28 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 7 0.29 8 -0.14 9 -0.14 > 8.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 6 11 12 hydrophobe 5 4 20 21 22 23 rings 6 1 5 6 7 8 13 rings 6 10 18 19 27 28 29 rings 6 8 13 14 17 24 25 rings 6 9 15 16 30 31 33 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00025B2D00000001 > 123.6255 > 50.775 > 10675989 125 18263656228079431184 10721379 63 18128535058076927625 11115154 58 18337114471318899897 11135609 149 18269253751602607837 11386260 185 18261943133882343997 11720765 8 18412543236585030713 1200032 147 12107798380243272698 12166972 35 18273493477561652371 12645989 146 18340208501587493375 13835254 42 18270960150683899904 13911987 19 17755619210397180244 14068700 675 18060420175518472507 14068700 686 17396990527554821771 14294032 229 17057837061005822289 14415360 78 17832703848258410612 15082195 135 18265611173175913627 15183329 4 17917996105589061083 15950262 2 14926496682678527836 16988056 13 18261673800272530197 18365409 1 17760370985276368157 19311894 1 18121495757398836301 20775438 99 18050268552421741251 21304303 282 16761678457844338488 21895439 516 18337665426268083279 21968339 14 18263080066695116561 21987440 362 16740311610007294205 221357 26 18187362121587122125 23522609 53 17915488106517971649 23559900 14 18337952393990344883 255183 451 18340770342954218342 3004659 81 17489591212214763063 397830 11 11312059846965228811 4015057 19 18335993034136370323 4066623 53 18040990705248844668 44317340 157 18265898150453798523 58902169 19 18343024368499524169 59682541 52 18335420184135488551 6697151 62 18335413565564635571 70251023 43 18337957771183877986 9658208 31 16226051132640286979 > 677.12 17.95 6.1 1.82 53.07 4.76 -0.09 -19.37 10.43 -10.76 0.91 0.5 0.22 -0.94 > 1467.856 > 371.1 > 2 5 10 $$$$