PC-Compounds ::= { { id { id cid 11339488 }, 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, 58, 59, 60, 61, 62, 63 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 19, 7, 8, 10, 11, 12, 20, 14, 26, 27, 9, 33, 34, 12, 35, 36, 13, 37, 38, 15, 39, 40, 14, 16, 21, 41, 42, 19, 22, 23, 17, 18, 24, 19, 25, 43, 44, 45, 46, 47, 48, 30, 49, 31, 50, 28, 51, 29, 52, 53, 54, 55, 56, 57, 58, 29, 59, 60, 32, 61, 32, 62, 63 }, order { double, double, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 27473, 10, -4 }, { 7647, 10, -4 }, { -37252, 10, -4 }, { 22377, 10, -4 }, { 7137, 10, -4 }, { -16917, 10, -4 }, { 36443, 10, -4 }, { 16244, 10, -4 }, { 41352, 10, -4 }, { 21189, 10, -4 }, { -3918, 10, -4 }, { 17641, 10, -4 }, { 56098, 10, -4 }, { -15115, 10, -4 }, { 7548, 10, -4 }, { -2662, 10, -4 }, { -14245, 10, -4 }, { -25941, 10, -4 }, { -26917, 10, -4 }, { 7816, 10, -4 }, { 60967, 10, -4 }, { 5104, 10, -4 }, { -2649, 10, -4 }, { -13457, 10, -4 }, { -36894, 10, -4 }, { -24433, 10, -4 }, { -13622, 10, -4 }, { -24382, 10, -4 }, { -36085, 10, -4 }, { -7533, 10, -4 }, { -15286, 10, -4 }, { -17727, 10, -4 }, { 38317, 10, -4 }, { 42685, 10, -4 }, { 5778, 10, -4 }, { 21213, 10, -4 }, { 40172, 10, -4 }, { 35362, 10, -4 }, { 28439, 10, -4 }, { 23497, 10, -4 }, { 6219, 10, -3 }, { 57585, 10, -4 }, { 18234, 10, -4 }, { 2806, 10, -4 }, { 2961, 10, -4 }, { 5528, 10, -3 }, { 71527, 10, -4 }, { 59941, 10, -4 }, { 12948, 10, -4 }, { -882, 10, -4 }, { -4431, 10, -4 }, { -46132, 10, -4 }, { -20069, 10, -4 }, { -24337, 10, -4 }, { -34848, 10, -4 }, { -20887, 10, -4 }, { -13652, 10, -4 }, { -3721, 10, -4 }, { -23756, 10, -4 }, { -44584, 10, -4 }, { -9439, 10, -4 }, { -23221, 10, -4 }, { -27569, 10, -4 } }, y { { -29828, 10, -4 }, { -9, 10, -4 }, { -11786, 10, -4 }, { 786, 10, -4 }, { -23205, 10, -4 }, { -29536, 10, -4 }, { -1442, 10, -4 }, { -11539, 10, -4 }, { 9347, 10, -4 }, { 11388, 10, -4 }, { -15127, 10, -4 }, { -22361, 10, -4 }, { 7329, 10, -4 }, { -18292, 10, -4 }, { 1776, 10, -3 }, { -2694, 10, -4 }, { 6375, 10, -4 }, { 3259, 10, -4 }, { -9136, 10, -4 }, { -33445, 10, -4 }, { 17821, 10, -4 }, { 28795, 10, -4 }, { 12625, 10, -4 }, { 18195, 10, -4 }, { 11972, 10, -4 }, { -40938, 10, -4 }, { -29701, 10, -4 }, { 26851, 10, -4 }, { 23742, 10, -4 }, { 34699, 10, -4 }, { 18529, 10, -4 }, { 29564, 10, -4 }, { -10756, 10, -4 }, { -1775, 10, -4 }, { -10211, 10, -4 }, { -15235, 10, -4 }, { 19392, 10, -4 }, { 9043, 10, -4 }, { 19458, 10, -4 }, { 7673, 10, -4 }, { 7837, 10, -4 }, { -262, 10, -3 }, { -35787, 10, -4 }, { -30014, 10, -4 }, { -42523, 10, -4 }, { 17361, 10, -4 }, { 16185, 10, -4 }, { 27895, 10, -4 }, { 32865, 10, -4 }, { 4141, 10, -4 }, { 20843, 10, -4 }, { 9789, 10, -4 }, { -50305, 10, -4 }, { -41277, 10, -4 }, { -40436, 10, -4 }, { -35633, 10, -4 }, { -1962, 10, -3 }, { -34118, 10, -4 }, { 36024, 10, -4 }, { 30493, 10, -4 }, { 43283, 10, -4 }, { 14541, 10, -4 }, { 34154, 10, -4 } }, z { { 2392, 10, -4 }, { -21063, 10, -4 }, { 538, 10, -3 }, { 8389, 10, -4 }, { -6791, 10, -4 }, { 7374, 10, -4 }, { 4999, 10, -4 }, { 13204, 10, -4 }, { -4639, 10, -4 }, { 18412, 10, -4 }, { -6932, 10, -4 }, { 2571, 10, -4 }, { -8147, 10, -4 }, { -213, 10, -4 }, { 18247, 10, -4 }, { -14991, 10, -4 }, { -15499, 10, -4 }, { -8609, 10, -4 }, { -685, 10, -4 }, { -17264, 10, -4 }, { -18014, 10, -4 }, { 10071, 10, -4 }, { 26263, 10, -4 }, { -22972, 10, -4 }, { -918, 10, -3 }, { 2339, 10, -4 }, { 21548, 10, -4 }, { -23509, 10, -4 }, { -16627, 10, -4 }, { 9914, 10, -4 }, { 26104, 10, -4 }, { 1793, 10, -3 }, { -33, 10, -3 }, { 14029, 10, -4 }, { 15813, 10, -4 }, { 22277, 10, -4 }, { -444, 10, -4 }, { -13834, 10, -4 }, { 16816, 10, -4 }, { 285, 10, -2 }, { 952, 10, -4 }, { -12503, 10, -4 }, { -19642, 10, -4 }, { -26373, 10, -4 }, { -13554, 10, -4 }, { -27356, 10, -4 }, { -20382, 10, -4 }, { -13855, 10, -4 }, { 3745, 10, -4 }, { 32818, 10, -4 }, { -28413, 10, -4 }, { -3888, 10, -4 }, { 5967, 10, -4 }, { -8613, 10, -4 }, { 5677, 10, -4 }, { 27211, 10, -4 }, { 2583, 10, -3 }, { 23046, 10, -4 }, { -2929, 10, -3 }, { -17043, 10, -4 }, { 3541, 10, -4 }, { 32356, 10, -4 }, { 178, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AD06E000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1177368, 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 { 45692, 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 { "10165383 225 18411141350579296061", "10366900 7 18264756843428964519", "104564 63 17416955145526330417", "11578080 2 18118136783408236077", "12156800 1 16165558454625920593", "12788726 201 17988641827074361976", "14114207 22 13755310962367225396", "14713325 29 18041564753671941870", "14787075 74 18267286678472205135", "15840311 113 17410772876103536031", "20905425 154 17197100021994048465", "23558518 356 17695061102565677009", "238 59 17477144731655610725", "27425 322 16951965047074663693", "35225 105 18339913930574859223", "469060 322 17824279291555468800", "6287921 2 16969138726898761128", "70251023 43 17554306391413371230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 716, 10, -2 }, { 483, 10, -2 }, { 272, 10, -2 }, { 1135, 10, -2 }, { 253, 10, -2 }, { -34, 10, -2 }, { -297, 10, -2 }, { 391, 10, -2 }, { -259, 10, -2 }, { -81, 10, -2 }, { -65, 10, -2 }, { -173, 10, -2 }, { 68, 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 { 1329454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 85, 79, 57, 63, 46, 176, 82, 78, 194, 136, 116, 26, 92, 74, 105, 141, 89, 166, 226, 8, 129, 165, 61, 5, 64, 1, 40, 163, 18, 29, 149, 184, 134, 108, 172, 164, 219, 186, 214, 53, 67, 99, 159, 196, 30, 168, 15, 48, 130, 148, 32, 115, 42, 193, 204, 121, 88, 119, 153, 55, 220, 154, 213, 147, 113, 44, 169, 188, 217, 174, 131, 110, 118, 13, 75, 202, 152, 203, 35, 111, 109, 81, 223, 41, 146, 171, 139, 72, 28, 151, 200, 124, 100, 182, 192, 10, 31, 49, 25, 73, 160, 142, 206, 198, 24, 52, 60, 209, 6, 68, 95, 71, 58, 195, 170, 14, 4, 11, 98, 7, 83, 120, 22, 180, 93, 128, 45, 135, 191, 56, 227, 138, 59, 112, 187, 38, 140, 90, 178, 50, 54, 155, 76, 39, 69, 91, 87, 47, 84, 21, 197, 97, 102, 51, 17, 167, 103, 216, 156, 70, 126, 104, 114, 122, 144, 23, 66, 94, 158, 190, 150, 162, 185, 65, 137, 143, 225, 175, 20, 37, 101, 179, 210, 43, 189, 86, 3, 222, 106, 123, 218, 125, 157, 80, 145, 211, 177, 96, 36, 207, 205, 34, 199, 27, 133, 77, 183, 212, 132, 181, 12, 161, 16, 9, 33, 107, 215, 19, 117, 127, 221, 224, 173, 62, 201, 208 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.41", "11 0.12", "12 0.57", "14 0.11", "15 -0.14", "16 0.47", "17 0.09", "18 0.09", "19 0.47", "2 -0.57", "20 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.81", "49 0.15", "5 -0.47", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.27", "8 0.33" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 cation", "6 11 14 16 17 18 19 rings", "6 15 22 23 30 31 32 rings", "6 17 18 24 25 28 29 rings" } } }, count { heavy-atom 32, 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 } } }