PC-Compounds ::= { { id { id cid 25533942 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { cl, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 19, 13, 17, 12, 24, 10, 26, 27, 14, 17, 27, 40, 41, 25, 11, 15, 16, 11, 12, 28, 19, 14, 20, 21, 19, 29, 18, 30, 18, 25, 22, 31, 23, 32, 23, 33, 34, 27, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 30, right 18, rtop 17, rbottom 25, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -35376, 10, -4 }, { 38304, 10, -4 }, { -47919, 10, -4 }, { -34295, 10, -4 }, { -74732, 10, -4 }, { 38875, 10, -4 }, { -74559, 10, -4 }, { 5129, 10, -4 }, { -648, 10, -3 }, { -27492, 10, -4 }, { -13577, 10, -4 }, { -34308, 10, -4 }, { 53769, 10, -4 }, { 5205, 10, -3 }, { -13297, 10, -4 }, { 8184, 10, -4 }, { 3086, 10, -3 }, { 16748, 10, -4 }, { -2721, 10, -3 }, { 66504, 10, -4 }, { 63499, 10, -4 }, { 77668, 10, -4 }, { 76209, 10, -4 }, { -5348, 10, -3 }, { 10039, 10, -4 }, { -26555, 10, -4 }, { -68557, 10, -4 }, { -7751, 10, -4 }, { -7754, 10, -4 }, { 11895, 10, -4 }, { 6772, 10, -3 }, { 62475, 10, -4 }, { 87617, 10, -4 }, { 85008, 10, -4 }, { -50279, 10, -4 }, { -50296, 10, -4 }, { -33573, 10, -4 }, { -19914, 10, -4 }, { -21189, 10, -4 }, { -69201, 10, -4 }, { -84664, 10, -4 } }, y { { 29574, 10, -4 }, { 10979, 10, -4 }, { 2878, 10, -4 }, { -20246, 10, -4 }, { 251, 10, -3 }, { -6458, 10, -4 }, { -2753, 10, -4 }, { -4059, 10, -4 }, { 3217, 10, -4 }, { -8646, 10, -4 }, { -8586, 10, -4 }, { 3097, 10, -4 }, { 5391, 10, -4 }, { -3934, 10, -4 }, { 1496, 10, -3 }, { 3278, 10, -4 }, { 797, 10, -4 }, { 854, 10, -4 }, { 14899, 10, -4 }, { 8999, 10, -4 }, { -9842, 10, -4 }, { 3004, 10, -4 }, { -6296, 10, -4 }, { -74, 10, -4 }, { -1855, 10, -4 }, { -31787, 10, -4 }, { 99, 10, -4 }, { -17406, 10, -4 }, { 24167, 10, -4 }, { 518, 10, -3 }, { 16253, 10, -4 }, { -17119, 10, -4 }, { 5656, 10, -4 }, { -10856, 10, -4 }, { -10039, 10, -4 }, { 7383, 10, -4 }, { -40076, 10, -4 }, { -3462, 10, -3 }, { -30548, 10, -4 }, { -4713, 10, -4 }, { -2984, 10, -4 } }, z { { 63, 10, -3 }, { -1029, 10, -3 }, { -4624, 10, -4 }, { -10925, 10, -4 }, { -3057, 10, -4 }, { 8705, 10, -4 }, { 19346, 10, -4 }, { 24996, 10, -4 }, { -7517, 10, -4 }, { -8737, 10, -4 }, { -9724, 10, -4 }, { -5543, 10, -4 }, { -5103, 10, -4 }, { 5172, 10, -4 }, { -4321, 10, -4 }, { -8558, 10, -4 }, { 1261, 10, -4 }, { 2032, 10, -4 }, { -3336, 10, -4 }, { -9789, 10, -4 }, { 10943, 10, -4 }, { -3905, 10, -4 }, { 6328, 10, -4 }, { 8164, 10, -4 }, { 14715, 10, -4 }, { -14138, 10, -4 }, { 7275, 10, -4 }, { -12186, 10, -4 }, { -2606, 10, -4 }, { -18593, 10, -4 }, { -17775, 10, -4 }, { 18944, 10, -4 }, { -7385, 10, -4 }, { 10784, 10, -4 }, { 11429, 10, -4 }, { 15535, 10, -4 }, { -15539, 10, -4 }, { -5901, 10, -4 }, { -23606, 10, -4 }, { 27742, 10, -4 }, { 20224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01859DF600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 890174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45757, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18411421717243441340", "10165383 225 17846221042868161707", "10299344 5 18335138704589315558", "10595046 47 18336260228583723892", "11315181 36 17603589617180871917", "11524674 6 16845570941497971183", "12236239 1 18040996224181619284", "13668630 136 16153427242373294210", "13692115 27 17981590874545337279", "13782708 43 16987427814226428527", "13914758 101 13614529540802008019", "14028597 1 17346323630870354986", "14123256 10 12685091484159617849", "14251764 18 18413670209900543303", "14856354 85 18343302591099393215", "15183329 4 18411695487723978446", "15849732 13 17821729438075090791", "17844677 252 18200871872729549224", "20105231 36 18335431153208097634", "21033648 29 16199853034741333794", "21150785 3 13912326785392228938", "21267235 1 18040719151873330596", "21792961 116 17489309638448491116", "21795232 338 18198064874576844707", "220451 1 18410570700298321270", "23035841 295 18411980273487432486", "23536379 177 18410852136762504020", "23559900 14 18128521838009393088", "23569943 247 16953928719460536722", "249057 3 18343301500193692812", "2838139 119 14261351341540075715", "3009799 131 14908183044727277194", "34797466 226 18060425725086132908", "4325135 7 14273454777848749419", "5104073 3 18057880432053576474", "5265222 85 18130224990590580174", "5385378 56 17346326946579592486", "57724786 102 16271345522050755624", "59755656 520 17240762908216465827", "6009941 240 17060341846223178875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52882, 10, -2 }, { 2141, 10, -2 }, { 191, 10, -2 }, { 149, 10, -2 }, { 821, 10, -2 }, { 24, 10, -2 }, { -59, 10, -2 }, { 49, 10, -2 }, { -431, 10, -2 }, { -246, 10, -2 }, { 76, 10, -2 }, { -56, 10, -2 }, { 5, 10, -1 }, { -163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1125947, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 41, 103, 56, 137, 146, 89, 138, 55, 109, 98, 90, 128, 133, 139, 123, 124, 51, 12, 121, 114, 83, 116, 92, 144, 82, 54, 148, 30, 104, 45, 59, 119, 32, 101, 10, 134, 147, 125, 91, 11, 25, 18, 88, 84, 33, 99, 135, 105, 120, 106, 130, 80, 93, 111, 95, 131, 6, 136, 76, 31, 143, 43, 48, 142, 107, 65, 113, 20, 117, 110, 70, 108, 24, 62, 115, 13, 100, 85, 26, 86, 112, 129, 42, 73, 53, 127, 1, 97, 94, 118, 87, 132, 68, 38, 29, 78, 145, 141, 57, 5, 102, 96, 72, 77, 140, 67, 14, 126, 44, 35, 27, 37, 81, 63, 49, 17, 2, 58, 74, 23, 66, 75, 19, 46, 61, 47, 52, 69, 4, 64, 79, 50, 122, 15, 34, 9, 21, 40, 28, 8, 71, 7, 22, 16, 36, 39, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.08", "11 -0.15", "12 0.08", "13 0.04", "14 0.23", "15 -0.15", "16 -0.18", "17 0.33", "18 0.11", "19 0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 0.49", "26 0.28", "27 0.57", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "40 0.37", "41 0.37", "5 -0.57", "6 -0.57", "7 -0.8", "8 -0.56", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 2 6 13 14 17 rings", "6 13 14 20 21 22 23 rings", "6 9 10 11 12 15 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }