PC-Compounds ::= { { id { id cid 6782 }, 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, 42 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 15, 8, 16, 15, 16, 7, 9, 10, 21, 8, 11, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 17, 16, 18, 19, 39, 20, 40, 20, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, 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, 42 }, conformers { { x { { -2284, 10, -3 }, { 21555, 10, -4 }, { -21078, 10, -4 }, { 5555, 10, -4 }, { -36511, 10, -4 }, { 4012, 10, -3 }, { -32111, 10, -4 }, { 27859, 10, -4 }, { -24626, 10, -4 }, { -47178, 10, -4 }, { 50464, 10, -4 }, { 4639, 10, -3 }, { -8552, 10, -4 }, { 4927, 10, -4 }, { -1809, 10, -3 }, { 10394, 10, -4 }, { -13672, 10, -4 }, { 13644, 10, -4 }, { -4955, 10, -4 }, { 8703, 10, -4 }, { -40775, 10, -4 }, { 36904, 10, -4 }, { -40843, 10, -4 }, { -27429, 10, -4 }, { 20655, 10, -4 }, { 30794, 10, -4 }, { -27891, 10, -4 }, { -19704, 10, -4 }, { -17171, 10, -4 }, { -50598, 10, -4 }, { -55894, 10, -4 }, { -43327, 10, -4 }, { 592, 10, -2 }, { 53908, 10, -4 }, { 46303, 10, -4 }, { 54982, 10, -4 }, { 39159, 10, -4 }, { 49839, 10, -4 }, { -24296, 10, -4 }, { 24356, 10, -4 }, { -8801, 10, -4 }, { 15492, 10, -4 } }, y { { -1709, 10, -4 }, { -2666, 10, -4 }, { 7183, 10, -4 }, { -4956, 10, -4 }, { -20429, 10, -4 }, { -17664, 10, -4 }, { -11415, 10, -4 }, { -14768, 10, -4 }, { -27927, 10, -4 }, { -30296, 10, -4 }, { -6435, 10, -4 }, { -3103, 10, -3 }, { 16595, 10, -4 }, { 13654, 10, -4 }, { 7009, 10, -4 }, { 1255, 10, -4 }, { 28374, 10, -4 }, { 2285, 10, -3 }, { 37569, 10, -4 }, { 34809, 10, -4 }, { -14122, 10, -4 }, { -18204, 10, -4 }, { -6273, 10, -4 }, { -17409, 10, -4 }, { -22991, 10, -4 }, { -13731, 10, -4 }, { -34353, 10, -4 }, { -3425, 10, -3 }, { -20971, 10, -4 }, { -36571, 10, -4 }, { -24998, 10, -4 }, { -36882, 10, -4 }, { -863, 10, -3 }, { -5152, 10, -4 }, { 3105, 10, -4 }, { -33316, 10, -4 }, { -39182, 10, -4 }, { -30923, 10, -4 }, { 30588, 10, -4 }, { 21081, 10, -4 }, { 46883, 10, -4 }, { 41987, 10, -4 } }, z { { -1275, 10, -4 }, { -93, 10, -4 }, { 19885, 10, -4 }, { 16297, 10, -4 }, { -8163, 10, -4 }, { -4464, 10, -4 }, { 3405, 10, -4 }, { 4237, 10, -4 }, { -14218, 10, -4 }, { -3468, 10, -4 }, { -3433, 10, -4 }, { -558, 10, -4 }, { 1911, 10, -4 }, { 1405, 10, -4 }, { 8045, 10, -4 }, { 6761, 10, -4 }, { -3187, 10, -4 }, { -4428, 10, -4 }, { -9019, 10, -4 }, { -964, 10, -3 }, { -16067, 10, -4 }, { -14943, 10, -4 }, { 7603, 10, -4 }, { 11313, 10, -4 }, { 3367, 10, -4 }, { 14755, 10, -4 }, { -22464, 10, -4 }, { -6748, 10, -4 }, { -18206, 10, -4 }, { -11768, 10, -4 }, { 516, 10, -4 }, { 4392, 10, -4 }, { -9665, 10, -4 }, { 6885, 10, -4 }, { -683, 10, -3 }, { -6953, 10, -4 }, { -1648, 10, -4 }, { 9838, 10, -4 }, { -2738, 10, -4 }, { -4944, 10, -4 }, { -1307, 10, -3 }, { -14152, 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 "00001A7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 499665, 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 { 25373, 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 { "107951 10 16815201064618227659", "11069576 57 17553178305594937735", "11315621 246 18270695164693027510", "11578080 2 17987221400276092793", "12107183 9 18341345452851624203", "12553582 1 18261107452730341947", "12633257 1 15051450582648363495", "13004483 165 18338505357411494911", "13009979 54 18058746804583290571", "14251757 5 18189884323777691277", "14863182 85 17765141061811544040", "17539 30 18264478495114280741", "1813 80 18337662113539347267", "19141452 34 18270407061879794769", "20291156 8 18341890839786979367", "20388580 30 18268428112985976823", "20602899 9 17694771931166314881", "20645477 70 17901654192782324303", "20671657 53 18410292557715065863", "21421566 26 18340206289093591574", "21634736 98 18267586986316506006", "23598288 3 17971775284159461988", "23598291 2 18339934817554571329", "3060560 45 17396972935141923981", "4280585 95 18335969948370473658", "46194498 28 17753030981120209655", "531348 171 17831871149169114766", "59124914 9 8646503920247768966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 82, 10, -1 }, { 5, 10, 0 }, { 12, 10, -1 }, { 439, 10, -2 }, { 208, 10, -2 }, { 29, 10, -2 }, { -1222, 10, -2 }, { -131, 10, -2 }, { -92, 10, -2 }, { -216, 10, -2 }, { -6, 10, -1 }, { 3, 10, -2 }, { -105, 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 { 78788, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2275, 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 { 1, 76, 32, 141, 11, 135, 50, 136, 95, 13, 53, 35, 30, 3, 115, 112, 38, 133, 68, 105, 57, 49, 20, 96, 85, 128, 54, 8, 27, 106, 66, 130, 140, 46, 61, 143, 93, 6, 70, 126, 108, 78, 69, 19, 7, 109, 55, 41, 43, 123, 23, 102, 71, 129, 77, 117, 80, 82, 36, 9, 88, 110, 79, 97, 137, 134, 131, 103, 91, 33, 114, 10, 125, 89, 111, 58, 132, 83, 29, 4, 74, 48, 45, 42, 22, 116, 81, 120, 39, 67, 122, 47, 5, 25, 26, 127, 142, 64, 56, 87, 59, 119, 31, 60, 118, 28, 107, 124, 34, 101, 100, 138, 94, 40, 72, 2, 121, 37, 14, 73, 98, 17, 63, 92, 24, 84, 75, 99, 139, 15, 113, 21, 12, 51, 16, 90, 65, 62, 86, 18, 104, 52, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "13 0.09", "14 0.09", "15 0.63", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "7 0.28", "8 0.28" } }, { 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 { 8, 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 { "5", "1 3 acceptor", "1 4 acceptor", "3 5 9 10 hydrophobe", "3 6 11 12 hydrophobe", "6 13 14 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }