PC-Compounds ::= { { id { id cid 5372477 }, 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 }, element { o, o, 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 } }, 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, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 17, 18, 17, 4, 8, 9, 20, 5, 21, 22, 6, 23, 24, 7, 25, 26, 10, 11, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 13, 39, 14, 40, 15, 16, 41, 42, 43, 17, 44, 19, 45, 46, 47, 48, 49 }, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 9, below 20, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 39, right 13, rtop 40, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 44, rbottom 17, parity opposite, 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 }, conformers { { x { { -45398, 10, -4 }, { -41738, 10, -4 }, { 2983, 10, -3 }, { 30772, 10, -4 }, { 33362, 10, -4 }, { 34884, 10, -4 }, { 36792, 10, -4 }, { 17392, 10, -4 }, { 42487, 10, -4 }, { 37604, 10, -4 }, { 49258, 10, -4 }, { 4448, 10, -4 }, { -4567, 10, -4 }, { -17331, 10, -4 }, { -20992, 10, -4 }, { -25028, 10, -4 }, { -38194, 10, -4 }, { -58454, 10, -4 }, { -65127, 10, -4 }, { 29212, 10, -4 }, { 38966, 10, -4 }, { 217, 10, -2 }, { 25119, 10, -4 }, { 42508, 10, -4 }, { 2595, 10, -3 }, { 43385, 10, -4 }, { 28044, 10, -4 }, { 17362, 10, -4 }, { 17985, 10, -4 }, { 43235, 10, -4 }, { 51476, 10, -4 }, { 42471, 10, -4 }, { 46248, 10, -4 }, { 28589, 10, -4 }, { 38505, 10, -4 }, { 58211, 10, -4 }, { 48281, 10, -4 }, { 50873, 10, -4 }, { 272, 10, -3 }, { -2228, 10, -4 }, { -14243, 10, -4 }, { -20349, 10, -4 }, { -31197, 10, -4 }, { -21766, 10, -4 }, { -57594, 10, -4 }, { -64402, 10, -4 }, { -59197, 10, -4 }, { -65896, 10, -4 }, { -75152, 10, -4 } }, y { { -8351, 10, -4 }, { -924, 10, -4 }, { 23533, 10, -4 }, { 10148, 10, -4 }, { -2212, 10, -4 }, { -14782, 10, -4 }, { -27671, 10, -4 }, { 24789, 10, -4 }, { 2619, 10, -3 }, { -39733, 10, -4 }, { -27173, 10, -4 }, { 23292, 10, -4 }, { 13689, 10, -4 }, { 11477, 10, -4 }, { 21055, 10, -4 }, { 1218, 10, -4 }, { -2557, 10, -4 }, { -12921, 10, -4 }, { -19066, 10, -4 }, { 31443, 10, -4 }, { 11016, 10, -4 }, { 8598, 10, -4 }, { -3612, 10, -4 }, { -723, 10, -4 }, { -15871, 10, -4 }, { -13472, 10, -4 }, { -29026, 10, -4 }, { 347, 10, -2 }, { 17521, 10, -4 }, { 19533, 10, -4 }, { 2494, 10, -3 }, { 36471, 10, -4 }, { -38996, 10, -4 }, { -40471, 10, -4 }, { -49047, 10, -4 }, { -24871, 10, -4 }, { -19637, 10, -4 }, { -368, 10, -2 }, { 30572, 10, -4 }, { 6688, 10, -4 }, { 19809, 10, -4 }, { 31422, 10, -4 }, { 19862, 10, -4 }, { -4992, 10, -4 }, { -2041, 10, -3 }, { -4454, 10, -4 }, { -27437, 10, -4 }, { -11743, 10, -4 }, { -22674, 10, -4 } }, z { { 5915, 10, -4 }, { -15634, 10, -4 }, { 164, 10, -4 }, { -7495, 10, -4 }, { 1202, 10, -4 }, { -7444, 10, -4 }, { 769, 10, -4 }, { 9199, 10, -4 }, { 8378, 10, -4 }, { -862, 10, -3 }, { 9615, 10, -4 }, { 1678, 10, -4 }, { 4303, 10, -4 }, { -255, 10, -3 }, { -13593, 10, -4 }, { 1605, 10, -4 }, { -4078, 10, -4 }, { 2234, 10, -4 }, { 14353, 10, -4 }, { -7445, 10, -4 }, { -14759, 10, -4 }, { -13455, 10, -4 }, { 828, 10, -3 }, { 7008, 10, -4 }, { -13726, 10, -4 }, { -14263, 10, -4 }, { 7253, 10, -4 }, { 13915, 10, -4 }, { 17394, 10, -4 }, { 17033, 10, -4 }, { 2252, 10, -4 }, { 12164, 10, -4 }, { -15307, 10, -4 }, { -14794, 10, -4 }, { -2929, 10, -4 }, { 3741, 10, -4 }, { 17487, 10, -4 }, { 14588, 10, -4 }, { -6197, 10, -4 }, { 12318, 10, -4 }, { -22131, 10, -4 }, { -10093, 10, -4 }, { -17267, 10, -4 }, { 9935, 10, -4 }, { -5717, 10, -4 }, { -1374, 10, -4 }, { 18185, 10, -4 }, { 22457, 10, -4 }, { 11889, 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 "0051FA3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 262567, 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 { 20298, 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 { "11088757 655 18044641015851542386", "114674 6 18408323311136461402", "12107183 9 18056494850425479425", "12596602 18 16700906083807876089", "13073987 5 18341618139871527473", "13533116 47 18272375312653494067", "13955234 65 18199465639774813592", "14251731 5 18337671906312325140", "14251740 57 18409452487618203347", "14251751 18 18188486874431851870", "14429380 30 18194121811817362910", "14617045 38 18267031724269797876", "14848160 33 18342170034235815292", "14863182 85 18338236085201945268", "14866123 147 17836931101231455017", "15019793 15 18120940761545902171", "15110567 62 18411142471476381866", "15342168 16 9151166541428648681", "15352361 1 18196085543762798654", "15537594 2 18201161069323923821", "17492 89 18339924792900825478", "17859628 70 18412830209240471640", "20567600 70 18335976481374589642", "20645477 70 18335136522682755760", "21033650 10 16226604070613789485", "21285901 2 17895190047372969629", "212916 134 14620525536341709397", "21315759 227 18189325767497133694", "221490 88 18338231570821753108", "22224240 67 17985539199040936016", "23559900 14 18262505997177094948", "3014965 18 18412542120504586295", "33382 64 18411142475961136625", "33824 294 18341611572824300984", "3421961 26 18413387627202247320", "345986 75 17704079481868476433", "34797466 226 16660650717100230557", "44062 13 18118120264763198621", "5104073 3 18272374148607100537", "556388 4 18410575050736058606", "613672 6 17981869862276546990", "621550 34 18266169715908008700", "6433294 58 18410856598564131222", "7918774 8 17386869342795502203", "88748 71 18338520724788545358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37927, 10, -2 }, { 14, 10, 0 }, { 449, 10, -2 }, { 119, 10, -2 }, { 1815, 10, -2 }, { 235, 10, -2 }, { -9, 10, -2 }, { 125, 10, -1 }, { 307, 10, -2 }, { -725, 10, -2 }, { 25, 10, -2 }, { 63, 10, -2 }, { 9, 10, -2 }, { 216, 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 { 713873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2363, 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 { 1, 50, 77, 100, 155, 17, 48, 98, 55, 81, 135, 79, 64, 101, 94, 115, 39, 51, 152, 154, 83, 28, 131, 25, 73, 112, 156, 113, 32, 126, 42, 22, 151, 106, 62, 159, 43, 123, 72, 15, 90, 52, 138, 102, 142, 140, 127, 122, 10, 139, 116, 30, 27, 136, 148, 104, 120, 97, 20, 162, 45, 63, 87, 58, 68, 85, 7, 161, 5, 107, 80, 49, 119, 35, 141, 124, 88, 103, 137, 29, 40, 153, 143, 75, 110, 4, 12, 149, 13, 47, 108, 121, 84, 134, 99, 23, 2, 92, 133, 38, 67, 21, 76, 33, 34, 93, 144, 130, 70, 60, 111, 117, 41, 129, 158, 18, 147, 82, 86, 36, 74, 16, 95, 96, 78, 89, 6, 145, 31, 160, 66, 26, 157, 61, 9, 59, 57, 11, 54, 91, 46, 56, 14, 53, 65, 128, 118, 3, 132, 69, 44, 146, 24, 105, 125, 114, 19, 37, 8, 71, 150, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.43", "12 -0.29", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.14", "17 0.71", "18 0.28", "2 -0.57", "39 0.15", "40 0.15", "44 0.15", "8 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 { 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 { "4", "1 15 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }