PC-Compounds ::= { { id { id cid 5312531 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21 }, aid2 { 22, 56, 22, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 12, 40, 13, 41, 16, 42, 43, 15, 17, 44, 45, 19, 46, 47, 20, 48, 22, 49, 50, 20, 21, 51, 52, 21, 53, 54, 55 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 40, right 12, rtop 13, rbottom 41, parity same, type planar }, planar { left 16, ltop 13, lbottom 48, right 20, rtop 18, rbottom 54, parity same, type planar }, planar { left 19, ltop 15, lbottom 53, right 21, rtop 18, rbottom 55, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -16269, 10, -4 }, { -24646, 10, -4 }, { -21371, 10, -4 }, { -26778, 10, -4 }, { -6141, 10, -4 }, { -42036, 10, -4 }, { -1269, 10, -4 }, { -4684, 10, -3 }, { 14022, 10, -4 }, { -62033, 10, -4 }, { 20511, 10, -4 }, { 29175, 10, -4 }, { 3342, 10, -3 }, { 1746, 10, -4 }, { 15984, 10, -4 }, { 43112, 10, -4 }, { -954, 10, -4 }, { 25189, 10, -4 }, { 18415, 10, -4 }, { 39485, 10, -4 }, { 22413, 10, -4 }, { -15135, 10, -4 }, { -24909, 10, -4 }, { -25813, 10, -4 }, { -22619, 10, -4 }, { -22915, 10, -4 }, { -1818, 10, -4 }, { -2566, 10, -4 }, { -46198, 10, -4 }, { -4594, 10, -3 }, { -498, 10, -3 }, { -5548, 10, -4 }, { -43118, 10, -4 }, { -42764, 10, -4 }, { 17535, 10, -4 }, { 16762, 10, -4 }, { -66395, 10, -4 }, { -66035, 10, -4 }, { -65273, 10, -4 }, { 18023, 10, -4 }, { 33314, 10, -4 }, { 38509, 10, -4 }, { 24744, 10, -4 }, { -22, 10, -3 }, { -5384, 10, -4 }, { 23256, 10, -4 }, { 17799, 10, -4 }, { 53703, 10, -4 }, { 5901, 10, -4 }, { 607, 10, -4 }, { 18478, 10, -4 }, { 22208, 10, -4 }, { 16718, 10, -4 }, { 47287, 10, -4 }, { 23955, 10, -4 }, { -2554, 10, -3 } }, y { { -4649, 10, -4 }, { 13207, 10, -4 }, { -18744, 10, -4 }, { -6049, 10, -4 }, { -20319, 10, -4 }, { -4712, 10, -4 }, { -33445, 10, -4 }, { 786, 10, -3 }, { -34703, 10, -4 }, { 8705, 10, -4 }, { -23998, 10, -4 }, { -14979, 10, -4 }, { -14539, 10, -4 }, { 20097, 10, -4 }, { 25697, 10, -4 }, { -3324, 10, -4 }, { 12322, 10, -4 }, { 1352, 10, -3 }, { 33568, 10, -4 }, { 9201, 10, -4 }, { 28048, 10, -4 }, { 7237, 10, -4 }, { -19025, 10, -4 }, { -27441, 10, -4 }, { 27, 10, -2 }, { -5678, 10, -4 }, { -11767, 10, -4 }, { -19745, 10, -4 }, { -13561, 10, -4 }, { -4723, 10, -4 }, { -34181, 10, -4 }, { -41902, 10, -4 }, { 785, 10, -3 }, { 16764, 10, -4 }, { -3484, 10, -3 }, { -44422, 10, -4 }, { 73, 10, -4 }, { 9044, 10, -4 }, { 17757, 10, -4 }, { -23673, 10, -4 }, { -771, 10, -3 }, { -23886, 10, -4 }, { -13635, 10, -4 }, { 13611, 10, -4 }, { 28412, 10, -4 }, { 17546, 10, -4 }, { 32287, 10, -4 }, { -5602, 10, -4 }, { 379, 10, -3 }, { 18608, 10, -4 }, { 7413, 10, -4 }, { 11655, 10, -4 }, { 44292, 10, -4 }, { 16545, 10, -4 }, { 34778, 10, -4 }, { -785, 10, -3 } }, z { { 30736, 10, -4 }, { 1943, 10, -3 }, { -4463, 10, -4 }, { -11151, 10, -4 }, { -4573, 10, -4 }, { -11689, 10, -4 }, { 1685, 10, -4 }, { -18944, 10, -4 }, { 1571, 10, -4 }, { -19082, 10, -4 }, { 9865, 10, -4 }, { 5016, 10, -4 }, { -9375, 10, -4 }, { 11158, 10, -4 }, { 10441, 10, -4 }, { -11762, 10, -4 }, { 24017, 10, -4 }, { -16452, 10, -4 }, { -2122, 10, -4 }, { -14919, 10, -4 }, { -13687, 10, -4 }, { 243, 10, -2 }, { 5916, 10, -4 }, { -9468, 10, -4 }, { -6023, 10, -4 }, { -21418, 10, -4 }, { 734, 10, -4 }, { -14929, 10, -4 }, { -1666, 10, -3 }, { -1436, 10, -4 }, { 11986, 10, -4 }, { -3833, 10, -4 }, { -29253, 10, -4 }, { -1402, 10, -3 }, { -8791, 10, -4 }, { 5854, 10, -4 }, { -24209, 10, -4 }, { -8898, 10, -4 }, { -24309, 10, -4 }, { 20442, 10, -4 }, { 11967, 10, -4 }, { -12037, 10, -4 }, { -16008, 10, -4 }, { 2534, 10, -4 }, { 10362, 10, -4 }, { 11363, 10, -4 }, { 19021, 10, -4 }, { -10847, 10, -4 }, { 24571, 10, -4 }, { 32843, 10, -4 }, { -10342, 10, -4 }, { -26855, 10, -4 }, { -1715, 10, -4 }, { -16758, 10, -4 }, { -22108, 10, -4 }, { 30901, 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 "0051101300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 97327, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 16081670888698955610", "12156800 1 16525765679867998808", "13617811 41 17685195567974049223", "13642711 20 16524140524426196201", "13947920 24 16320079464008594652", "14114206 34 17911839934846820356", "14251757 17 18126282184468274303", "14468879 13 17605557858462387741", "15210252 30 18337380544268385350", "15322687 12 18335972138782384127", "20600515 1 18054193705679698098", "21315764 21 18260552250766021196", "238 59 18261117404185130640", "2803657 2 18341908406572088874", "3524813 1 16396353681128184982", "552612 73 18335988679456210979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 883, 10, -2 }, { 429, 10, -2 }, { 266, 10, -2 }, { 1155, 10, -2 }, { 98, 10, -2 }, { 182, 10, -2 }, { -206, 10, -2 }, { -809, 10, -2 }, { -331, 10, -2 }, { 29, 10, -2 }, { 167, 10, -2 }, { -132, 10, -2 }, { -49, 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 { 823406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 132, 140, 18, 55, 134, 68, 114, 23, 33, 136, 60, 108, 56, 64, 88, 28, 104, 61, 11, 17, 4, 72, 49, 29, 19, 155, 5, 151, 54, 156, 142, 102, 45, 62, 121, 9, 148, 30, 48, 112, 47, 119, 26, 107, 137, 27, 157, 90, 8, 95, 7, 100, 35, 84, 86, 39, 82, 59, 116, 77, 2, 110, 149, 113, 101, 123, 161, 14, 51, 150, 10, 120, 71, 94, 80, 126, 143, 87, 96, 111, 40, 115, 22, 83, 63, 153, 147, 145, 152, 16, 162, 93, 106, 24, 32, 50, 3, 67, 31, 98, 43, 15, 158, 160, 58, 92, 139, 75, 6, 146, 53, 34, 38, 21, 118, 25, 124, 36, 42, 122, 105, 138, 44, 103, 85, 135, 141, 97, 41, 133, 131, 154, 78, 52, 79, 69, 73, 127, 74, 89, 13, 99, 159, 144, 70, 130, 66, 20, 57, 125, 81, 37, 91, 128, 109, 65, 46, 76, 12, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "11 -0.29", "12 -0.29", "13 0.28", "15 0.14", "16 -0.29", "17 0.06", "18 0.28", "19 -0.29", "2 -0.57", "20 -0.29", "21 -0.29", "22 0.66", "40 0.15", "41 0.15", "48 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.5", "9 0.14" } }, { 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 { 15, 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 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "3 1 2 22 anion", "4 14 15 17 19 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }