PC-Compounds ::= { { id { id cid 60207685 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 16, 26, 13, 10, 13, 38, 12, 15, 39, 18, 50, 51, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 12, 36, 37, 14, 16, 17, 18, 19, 20, 21, 40, 22, 24, 41, 23, 42, 23, 43, 25, 45, 44, 25, 46, 47, 27, 48, 49, 52, 53, 54 }, order { double, 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, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 25541, 10, -4 }, { -3277, 10, -4 }, { -4329, 10, -4 }, { 5874, 10, -4 }, { 16062, 10, -4 }, { -2565, 10, -4 }, { 32419, 10, -4 }, { 28623, 10, -4 }, { 4332, 10, -3 }, { 18212, 10, -4 }, { 38772, 10, -4 }, { 26169, 10, -4 }, { -455, 10, -3 }, { -16543, 10, -4 }, { 2944, 10, -4 }, { -15412, 10, -4 }, { -29058, 10, -4 }, { -6164, 10, -4 }, { -821, 10, -4 }, { -26797, 10, -4 }, { -40443, 10, -4 }, { -19039, 10, -4 }, { -39314, 10, -4 }, { -13696, 10, -4 }, { -22805, 10, -4 }, { -3119, 10, -4 }, { 9997, 10, -4 }, { 23631, 10, -4 }, { 36125, 10, -4 }, { 24638, 10, -4 }, { 37584, 10, -4 }, { 45997, 10, -4 }, { 52369, 10, -4 }, { 21937, 10, -4 }, { 16223, 10, -4 }, { 46665, 10, -4 }, { 37816, 10, -4 }, { 4825, 10, -4 }, { 18227, 10, -4 }, { -30154, 10, -4 }, { 5582, 10, -4 }, { -26358, 10, -4 }, { -50187, 10, -4 }, { -48172, 10, -4 }, { -26243, 10, -4 }, { -16646, 10, -4 }, { -32834, 10, -4 }, { -4151, 10, -4 }, { -11137, 10, -4 }, { -9398, 10, -4 }, { 6546, 10, -4 }, { 11502, 10, -4 }, { 18412, 10, -4 }, { 10277, 10, -4 } }, y { { -16232, 10, -4 }, { 14948, 10, -4 }, { 10806, 10, -4 }, { 2326, 10, -3 }, { -18092, 10, -4 }, { -22694, 10, -4 }, { 13885, 10, -4 }, { 14862, 10, -4 }, { 335, 10, -3 }, { 2568, 10, -3 }, { -10662, 10, -4 }, { -15376, 10, -4 }, { 15907, 10, -4 }, { 14082, 10, -4 }, { -22659, 10, -4 }, { 13673, 10, -4 }, { 12783, 10, -4 }, { -24909, 10, -4 }, { -24912, 10, -4 }, { 11965, 10, -4 }, { 11076, 10, -4 }, { -29413, 10, -4 }, { 10668, 10, -4 }, { -29415, 10, -4 }, { -31665, 10, -4 }, { 20886, 10, -4 }, { 28197, 10, -4 }, { 11462, 10, -4 }, { 23597, 10, -4 }, { 5343, 10, -4 }, { 17069, 10, -4 }, { 3354, 10, -4 }, { 6028, 10, -4 }, { 35446, 10, -4 }, { 26297, 10, -4 }, { -17807, 10, -4 }, { -11389, 10, -4 }, { 27402, 10, -4 }, { -16738, 10, -4 }, { 13114, 10, -4 }, { -23436, 10, -4 }, { 11262, 10, -4 }, { 10052, 10, -4 }, { 926, 10, -3 }, { -31194, 10, -4 }, { -31164, 10, -4 }, { -35158, 10, -4 }, { 13049, 10, -4 }, { 28277, 10, -4 }, { -24341, 10, -4 }, { -19202, 10, -4 }, { 35688, 10, -4 }, { 21223, 10, -4 }, { 33184, 10, -4 } }, z { { -18034, 10, -4 }, { -12978, 10, -4 }, { 26737, 10, -4 }, { 10034, 10, -4 }, { 3364, 10, -4 }, { 24453, 10, -4 }, { -497, 10, -4 }, { 14311, 10, -4 }, { -2729, 10, -4 }, { 16986, 10, -4 }, { 1336, 10, -4 }, { -5815, 10, -4 }, { 15566, 10, -4 }, { 699, 10, -3 }, { 65, 10, -3 }, { -6906, 10, -4 }, { 13011, 10, -4 }, { 10969, 10, -4 }, { -1259, 10, -3 }, { -14781, 10, -4 }, { 5135, 10, -4 }, { 8051, 10, -4 }, { -8761, 10, -4 }, { -15511, 10, -4 }, { -519, 10, -3 }, { -25942, 10, -4 }, { -27857, 10, -4 }, { -6533, 10, -4 }, { -3985, 10, -4 }, { 17942, 10, -4 }, { 20234, 10, -4 }, { -13365, 10, -4 }, { 2848, 10, -4 }, { 13714, 10, -4 }, { 27741, 10, -4 }, { -1338, 10, -4 }, { 12217, 10, -4 }, { 836, 10, -4 }, { 13179, 10, -4 }, { 23819, 10, -4 }, { -21161, 10, -4 }, { -25609, 10, -4 }, { 9822, 10, -4 }, { -14886, 10, -4 }, { 15994, 10, -4 }, { -25818, 10, -4 }, { -7465, 10, -4 }, { -33527, 10, -4 }, { -27155, 10, -4 }, { 31733, 10, -4 }, { 27012, 10, -4 }, { -20018, 10, -4 }, { -27323, 10, -4 }, { -37589, 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 "0396B24500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773965, 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 { 50748, 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 { "10064457 181 18341896294158009909", "10119406 146 17405736691952284942", "104564 63 18050849119745091066", "12156800 1 17125134979789118091", "12422481 6 18194706953956071723", "14787075 74 18130781240284002997", "17357779 13 17980187909827688062", "17492 54 18338792317298611543", "19930381 70 17914622652641824631", "20691752 17 17969199223100022591", "20764821 26 18057318594449205208", "23419403 2 18265920036826528171", "238 59 17758925187656621709", "3052486 1 17896302774725761447", "35225 105 18272662276245286500", "3524813 1 18263926549035597334", "469060 322 17968103069899613642", "5845 1 15186494567618738209", "81228 2 17972298870864020890" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 59, 10, -1 }, { 445, 10, -2 }, { 249, 10, -2 }, { 219, 10, -2 }, { 24, 10, -1 }, { 37, 10, -2 }, { -118, 10, -2 }, { 1, 10, -1 }, { -12, 10, -1 }, { 64, 10, -2 }, { 2, 10, -2 }, { -135, 10, -2 }, { 42, 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 { 1084803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 29, 65, 36, 14, 94, 103, 39, 68, 93, 44, 2, 112, 21, 19, 92, 98, 125, 45, 67, 4, 26, 62, 1, 109, 33, 129, 58, 75, 79, 41, 115, 43, 113, 118, 20, 16, 31, 12, 100, 122, 61, 70, 72, 69, 76, 34, 102, 40, 55, 99, 128, 83, 25, 127, 74, 105, 90, 84, 63, 97, 82, 47, 23, 8, 114, 3, 95, 24, 32, 121, 91, 13, 108, 126, 111, 38, 81, 59, 101, 53, 60, 80, 7, 35, 56, 42, 50, 49, 85, 88, 18, 110, 22, 73, 27, 123, 28, 37, 124, 96, 89, 106, 71, 51, 6, 116, 30, 10, 17, 66, 104, 78, 57, 48, 120, 86, 11, 77, 46, 107, 117, 64, 54, 119, 52, 15, 9, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.3", "11 0.06", "12 0.57", "13 0.54", "14 0.09", "15 0.12", "16 0.08", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.57", "38 0.37", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "50 0.4", "51 0.4", "6 -0.9" } }, { 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 { 12, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "4 7 8 9 11 hydrophobe", "6 14 16 17 20 21 23 rings", "6 15 18 19 22 24 25 rings" } } }, count { heavy-atom 27, 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 6 } } }