PC-Compounds ::= { { id { id cid 70532243 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, 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, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 42, 9, 4, 5, 7, 22, 6, 9, 23, 6, 24, 25, 26, 27, 8, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 21, 53, 54, 55, 56, 57 }, order { single, single, 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, 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, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 22, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 23, parity any, type tetrahedral } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -10398, 10, -4 }, { -6312, 10, -4 }, { -37612, 10, -4 }, { -27635, 10, -4 }, { -42443, 10, -4 }, { -2851, 10, -3 }, { -4811, 10, -3 }, { -41688, 10, -4 }, { -13777, 10, -4 }, { -34198, 10, -4 }, { -27542, 10, -4 }, { -19306, 10, -4 }, { -7267, 10, -4 }, { 3663, 10, -4 }, { 15315, 10, -4 }, { 2589, 10, -3 }, { 37725, 10, -4 }, { 4848, 10, -3 }, { 60198, 10, -4 }, { 70831, 10, -4 }, { 82695, 10, -4 }, { -32809, 10, -4 }, { -32137, 10, -4 }, { -44971, 10, -4 }, { -50589, 10, -4 }, { -28398, 10, -4 }, { -21192, 10, -4 }, { -53924, 10, -4 }, { -55198, 10, -4 }, { -4961, 10, -3 }, { -34909, 10, -4 }, { -41138, 10, -4 }, { -26501, 10, -4 }, { -35336, 10, -4 }, { -21217, 10, -4 }, { -25902, 10, -4 }, { -15748, 10, -4 }, { -10668, 10, -4 }, { -2753, 10, -4 }, { 7435, 10, -4 }, { -667, 10, -4 }, { -1595, 10, -4 }, { 11573, 10, -4 }, { 19855, 10, -4 }, { 21392, 10, -4 }, { 2947, 10, -3 }, { 42268, 10, -4 }, { 34065, 10, -4 }, { 52273, 10, -4 }, { 43916, 10, -4 }, { 56407, 10, -4 }, { 64799, 10, -4 }, { 74399, 10, -4 }, { 66421, 10, -4 }, { 79522, 10, -4 }, { 9012, 10, -3 }, { 87535, 10, -4 } }, y { { -13412, 10, -4 }, { -11261, 10, -4 }, { -14432, 10, -4 }, { -21433, 10, -4 }, { -28506, 10, -4 }, { -33659, 10, -4 }, { -5859, 10, -4 }, { 5725, 10, -4 }, { -14891, 10, -4 }, { 15592, 10, -4 }, { 27012, 10, -4 }, { 36376, 10, -4 }, { 3004, 10, -3 }, { 24494, 10, -4 }, { 18107, 10, -4 }, { 12676, 10, -4 }, { 6632, 10, -4 }, { 751, 10, -4 }, { -5519, 10, -4 }, { -11464, 10, -4 }, { -16971, 10, -4 }, { -9288, 10, -4 }, { -23785, 10, -4 }, { -29783, 10, -4 }, { -32577, 10, -4 }, { -43429, 10, -4 }, { -33692, 10, -4 }, { -11858, 10, -4 }, { -198, 10, -3 }, { 11158, 10, -4 }, { 1911, 10, -4 }, { 19765, 10, -4 }, { 10189, 10, -4 }, { 32915, 10, -4 }, { 22933, 10, -4 }, { 40731, 10, -4 }, { 44738, 10, -4 }, { 2215, 10, -3 }, { 3772, 10, -3 }, { 32595, 10, -4 }, { 16965, 10, -4 }, { -9207, 10, -4 }, { 9983, 10, -4 }, { 25563, 10, -4 }, { 5046, 10, -4 }, { 20744, 10, -4 }, { 14329, 10, -4 }, { -1253, 10, -4 }, { 8648, 10, -4 }, { -6857, 10, -4 }, { -13362, 10, -4 }, { 2126, 10, -4 }, { -3777, 10, -4 }, { -19489, 10, -4 }, { -24889, 10, -4 }, { -21172, 10, -4 }, { -9083, 10, -4 } }, z { { 18237, 10, -4 }, { -3936, 10, -4 }, { -6114, 10, -4 }, { 3348, 10, -4 }, { -10191, 10, -4 }, { -6026, 10, -4 }, { 795, 10, -4 }, { 8436, 10, -4 }, { 5125, 10, -4 }, { -582, 10, -4 }, { 7138, 10, -4 }, { -177, 10, -3 }, { -8821, 10, -4 }, { 361, 10, -4 }, { -7226, 10, -4 }, { 2424, 10, -4 }, { -5163, 10, -4 }, { 403, 10, -3 }, { -359, 10, -3 }, { 5668, 10, -4 }, { -2145, 10, -4 }, { -1455, 10, -3 }, { 13127, 10, -4 }, { -2075, 10, -3 }, { -4085, 10, -4 }, { -1123, 10, -4 }, { -14189, 10, -4 }, { 7905, 10, -4 }, { -6614, 10, -4 }, { 13737, 10, -4 }, { 16151, 10, -4 }, { -7979, 10, -4 }, { -6145, 10, -4 }, { 12115, 10, -4 }, { 15102, 10, -4 }, { -9378, 10, -4 }, { 4379, 10, -4 }, { -15621, 10, -4 }, { -15237, 10, -4 }, { 6722, 10, -4 }, { 7045, 10, -4 }, { 19269, 10, -4 }, { -13568, 10, -4 }, { -13864, 10, -4 }, { 8891, 10, -4 }, { 8931, 10, -4 }, { -11526, 10, -4 }, { -11857, 10, -4 }, { 10632, 10, -4 }, { 10483, 10, -4 }, { -10256, 10, -4 }, { -9972, 10, -4 }, { 12621, 10, -4 }, { 11692, 10, -4 }, { -9004, 10, -4 }, { 471, 10, -3 }, { -7991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04343C9300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102963, 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 { 25431, 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 { "10693767 8 17409069749703259519", "12760667 363 18335420175603381286", "14114211 80 15160417992183562593", "14251740 79 18187079542376665232", "14866123 147 18411703175546600617", "15183329 4 17748821913523842866", "15322534 239 18113901554801683834", "17492 89 17978228593050370103", "21236236 1 18410293580228421032", "23559900 14 18269828864655991760", "397830 11 18272636958468254544", "484985 159 18336535049849023871", "559249 180 18335421231764415936", "56633871 153 18268720570552746603", "6138700 20 18407478860620992209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42043, 10, -2 }, { 1611, 10, -2 }, { 447, 10, -2 }, { 101, 10, -2 }, { 4298, 10, -2 }, { 128, 10, -2 }, { 15, 10, -2 }, { -1207, 10, -2 }, { 14, 10, -2 }, { -544, 10, -2 }, { -85, 10, -2 }, { -42, 10, -2 }, { -17, 10, -2 }, { -107, 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 { 791669, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 78, 9, 3, 52, 56, 120, 85, 130, 111, 44, 1, 106, 46, 66, 8, 93, 112, 146, 37, 119, 143, 102, 125, 23, 16, 72, 58, 131, 67, 99, 5, 62, 32, 89, 129, 121, 94, 24, 83, 114, 55, 75, 105, 27, 19, 101, 11, 76, 124, 17, 38, 30, 35, 15, 54, 148, 41, 74, 36, 145, 51, 86, 91, 7, 29, 98, 104, 123, 25, 126, 142, 39, 70, 21, 90, 22, 81, 26, 113, 147, 116, 33, 60, 118, 144, 92, 95, 45, 109, 127, 59, 103, 65, 57, 115, 6, 18, 34, 61, 110, 28, 134, 77, 88, 107, 53, 20, 68, 87, 141, 139, 47, 80, 50, 97, 135, 138, 10, 69, 48, 108, 84, 31, 140, 4, 79, 133, 132, 122, 73, 137, 100, 49, 63, 12, 96, 71, 128, 14, 42, 64, 117, 82, 43, 136, 13, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "4 0.05", "42 0.5", "9 0.67" } }, { 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 { 148, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "3 1 2 9 anion", "4 3 4 5 6 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }