PC-Compound ::= { id { id cid 102861 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 13, 16, 13, 5, 6, 10, 17, 7, 9, 18, 8, 19, 20, 11, 21, 22, 9, 23, 24, 13, 25, 26, 12, 27, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38 }, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 18, 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 }, conformers { { x { { 11368, 10, -4 }, { 28364, 10, -4 }, { 6278, 10, -4 }, { 887, 10, -3 }, { 3568, 10, -4 }, { 1272, 10, -3 }, { -11384, 10, -4 }, { 18674, 10, -4 }, { 11218, 10, -4 }, { 2089, 10, -3 }, { -19542, 10, -4 }, { -34565, 10, -4 }, { 17303, 10, -4 }, { -42692, 10, -4 }, { -57625, 10, -4 }, { 26554, 10, -4 }, { 1316, 10, -4 }, { 6096, 10, -4 }, { 19693, 10, -4 }, { 3728, 10, -4 }, { -13929, 10, -4 }, { -14242, 10, -4 }, { 29354, 10, -4 }, { 16865, 10, -4 }, { 28963, 10, -4 }, { 2477, 10, -3 }, { -1706, 10, -3 }, { -17135, 10, -4 }, { -373, 10, -2 }, { -37036, 10, -4 }, { -40446, 10, -4 }, { -3988, 10, -3 }, { -60839, 10, -4 }, { -63245, 10, -4 }, { -60244, 10, -4 }, { 19001, 10, -4 }, { 23701, 10, -4 }, { 36066, 10, -4 } }, y { { -26857, 10, -4 }, { 2244, 10, -3 }, { 22717, 10, -4 }, { -5217, 10, -4 }, { -8808, 10, -4 }, { -18693, 10, -4 }, { -11654, 10, -4 }, { -26859, 10, -4 }, { -21512, 10, -4 }, { 4228, 10, -4 }, { 992, 10, -4 }, { -1843, 10, -4 }, { 17432, 10, -4 }, { 10733, 10, -4 }, { 788, 10, -3 }, { 3502, 10, -3 }, { -449, 10, -4 }, { -1292, 10, -4 }, { -17721, 10, -4 }, { -23711, 10, -4 }, { -19389, 10, -4 }, { -1573, 10, -3 }, { -2488, 10, -3 }, { -3755, 10, -3 }, { -393, 10, -4 }, { 6331, 10, -4 }, { 8641, 10, -4 }, { 5173, 10, -4 }, { -5668, 10, -4 }, { -9667, 10, -4 }, { 18514, 10, -4 }, { 14683, 10, -4 }, { 4196, 10, -4 }, { 17008, 10, -4 }, { 374, 10, -4 }, { 34123, 10, -4 }, { 42707, 10, -4 }, { 37865, 10, -4 } }, z { { -1808, 10, -3 }, { -334, 10, -3 }, { 3328, 10, -4 }, { 10085, 10, -4 }, { -3924, 10, -4 }, { 16286, 10, -4 }, { -4026, 10, -4 }, { 4886, 10, -4 }, { -7057, 10, -4 }, { 93, 10, -2 }, { -1283, 10, -4 }, { -1738, 10, -4 }, { 2922, 10, -4 }, { 1338, 10, -4 }, { 1225, 10, -4 }, { -9921, 10, -4 }, { 164, 10, -2 }, { -11471, 10, -4 }, { 24667, 10, -4 }, { 20076, 10, -4 }, { 3328, 10, -4 }, { -13811, 10, -4 }, { 3635, 10, -4 }, { 6203, 10, -4 }, { 3493, 10, -4 }, { 1933, 10, -3 }, { -8743, 10, -4 }, { 8535, 10, -4 }, { -11646, 10, -4 }, { 5543, 10, -4 }, { -6049, 10, -4 }, { 1117, 10, -3 }, { -857, 10, -3 }, { 3433, 10, -4 }, { 8751, 10, -4 }, { -17788, 10, -4 }, { -2675, 10, -4 }, { -14497, 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 "000191CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 181723, 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 { 25372, 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 { "10382601 240 18260266356310271033", "10922049 32 18120382205063228154", "10980938 120 18342170073075318761", "12346645 6 18271800199067931395", "12617007 42 17986120608209413839", "12633257 1 17822835551004186993", "14004458 79 17402626142678969342", "14123255 52 18194119839994513113", "14344429 50 18262235495883951979", "14817 1 16264275787165312754", "15806764 133 18120659020554519045", "15906896 17 17688309401429398042", "16945 1 18116126966299216210", "17134986 127 18339645662696605828", "20339313 130 18199467654251157243", "20559304 39 17917423173493119977", "20645477 70 18411415086578716821", "20671657 1 18272365382457009713", "21524375 3 18193265523569516944", "2255824 54 18339923710648344007", "23419403 2 17543689378534102890", "23558518 356 17976810205991826754", "23559900 14 18059009476615419055", "2637199 183 18264495163919442028", "298252 57 18197780122829633408", "3060560 45 18131351877828327998", "31174 14 18115016403846947791", "394222 165 18263074560478485072", "430814 3 18046331192191288626", "44154327 71 18335982064494593941", "474 4 18334572490582159537", "5283268 108 18124313805515534449", "56616090 278 18333738991932511321", "7364860 26 18342176639737234631", "81228 2 17333084226733978705", "81539 233 18335420209641411749", "9841814 1 18190461558813600163", "9999458 23 18186238446209477766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 701, 10, -2 }, { 373, 10, -2 }, { 12, 10, -1 }, { 1584, 10, -2 }, { 178, 10, -2 }, { 8, 10, -2 }, { 404, 10, -2 }, { -3, 10, -1 }, { -511, 10, -2 }, { 107, 10, -2 }, { -8, 10, -1 }, { -65, 10, -2 }, { -63, 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 { 6108, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 248, 23, 44, 138, 235, 247, 76, 53, 118, 172, 112, 66, 121, 127, 92, 16, 228, 238, 234, 108, 168, 220, 46, 188, 14, 129, 93, 113, 9, 216, 207, 26, 254, 70, 141, 42, 190, 255, 167, 82, 7, 183, 177, 240, 203, 72, 43, 105, 18, 184, 5, 215, 115, 153, 236, 244, 98, 8, 186, 122, 229, 104, 120, 212, 160, 251, 164, 149, 146, 209, 4, 64, 245, 257, 173, 253, 154, 58, 252, 52, 91, 142, 242, 123, 126, 201, 80, 246, 69, 195, 106, 171, 158, 191, 83, 152, 165, 124, 110, 35, 139, 178, 226, 241, 20, 15, 50, 87, 60, 163, 145, 179, 194, 230, 132, 88, 111, 189, 192, 185, 81, 258, 204, 63, 54, 136, 221, 174, 250, 25, 94, 210, 99, 57, 2, 49, 157, 22, 176, 47, 169, 218, 180, 155, 243, 219, 187, 13, 85, 10, 3, 74, 133, 109, 37, 213, 205, 159, 51, 100, 19, 206, 231, 150, 86, 48, 222, 170, 17, 39, 78, 249, 193, 34, 116, 196, 41, 33, 40, 119, 199, 232, 131, 181, 61, 239, 182, 147, 162, 128, 237, 256, 197, 143, 134, 200, 144, 233, 97, 211, 202, 77, 148, 11, 73, 21, 79, 224, 151, 214, 175, 36, 32, 223, 101, 103, 68, 24, 75, 12, 62, 38, 56, 208, 227, 55, 65, 29, 31, 125, 27, 45, 6, 102, 59, 90, 156, 135, 30, 95, 225, 107, 28, 166, 114, 96, 161, 117, 198, 140, 130, 89, 67, 217, 71, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 -0.57", "10 0.06", "13 0.66", "16 0.28", "2 -0.43", "3 -0.57", "5 0.06", "8 0.06", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 15 hydrophobe", "1 3 acceptor", "4 7 11 12 14 hydrophobe", "5 4 5 6 8 9 rings" } } }, count { heavy-atom 16, 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 3 } }