PC-Compound ::= { id { id cid 5354339 }, 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 }, element { o, o, 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, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 4, 8, 6, 8, 4, 6, 7, 15, 5, 16, 9, 17, 18, 19, 20, 10, 21, 22, 12, 23, 11, 24, 25, 26, 27, 28, 29, 30, 31, 13, 32, 14, 33, 34, 35, 36 }, order { 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 15, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 5, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 2, bottom 12, below 23, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 32, right 13, rtop 33, rbottom 14, 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 }, conformers { { x { { 3474, 10, -4 }, { 7938, 10, -4 }, { -14937, 10, -4 }, { -10509, 10, -4 }, { -13617, 10, -4 }, { -5565, 10, -4 }, { -29512, 10, -4 }, { 11578, 10, -4 }, { -9191, 10, -4 }, { -38848, 10, -4 }, { -12046, 10, -4 }, { 25665, 10, -4 }, { 35728, 10, -4 }, { 49842, 10, -4 }, { -13597, 10, -4 }, { -15534, 10, -4 }, { -8683, 10, -4 }, { -24354, 10, -4 }, { -6476, 10, -4 }, { -7858, 10, -4 }, { -31159, 10, -4 }, { -32087, 10, -4 }, { 10915, 10, -4 }, { -14408, 10, -4 }, { 1549, 10, -4 }, { -37907, 10, -4 }, { -37083, 10, -4 }, { -49239, 10, -4 }, { -22747, 10, -4 }, { -6679, 10, -4 }, { -8845, 10, -4 }, { 27712, 10, -4 }, { 3377, 10, -3 }, { 56389, 10, -4 }, { 51038, 10, -4 }, { 53151, 10, -4 } }, y { { -655, 10, -4 }, { 17653, 10, -4 }, { 13028, 10, -4 }, { -891, 10, -4 }, { -12498, 10, -4 }, { 18123, 10, -4 }, { 13583, 10, -4 }, { 442, 10, -3 }, { -25807, 10, -4 }, { 8844, 10, -4 }, { -3732, 10, -3 }, { 4902, 10, -4 }, { -1934, 10, -4 }, { -1448, 10, -4 }, { 19849, 10, -4 }, { -291, 10, -3 }, { -1113, 10, -3 }, { -13051, 10, -4 }, { 12295, 10, -4 }, { 28546, 10, -4 }, { 7701, 10, -4 }, { 23943, 10, -4 }, { -2204, 10, -4 }, { -27584, 10, -4 }, { -25692, 10, -4 }, { -1859, 10, -4 }, { 14293, 10, -4 }, { 10637, 10, -4 }, { -38049, 10, -4 }, { -36034, 10, -4 }, { -46793, 10, -4 }, { 11223, 10, -4 }, { -8276, 10, -4 }, { 2201, 10, -4 }, { 5125, 10, -4 }, { -11483, 10, -4 } }, z { { 9212, 10, -4 }, { -5312, 10, -4 }, { 1083, 10, -4 }, { 6018, 10, -4 }, { -3431, 10, -4 }, { -9894, 10, -4 }, { -3352, 10, -4 }, { -1404, 10, -4 }, { 2541, 10, -4 }, { 7632, 10, -4 }, { -6967, 10, -4 }, { 3434, 10, -4 }, { -22, 10, -2 }, { 2639, 10, -4 }, { 9611, 10, -4 }, { 15555, 10, -4 }, { -13112, 10, -4 }, { -5489, 10, -4 }, { -19135, 10, -4 }, { -1235, 10, -3 }, { -12449, 10, -4 }, { -589, 10, -3 }, { -10118, 10, -4 }, { 12016, 10, -4 }, { 4713, 10, -4 }, { 9644, 10, -4 }, { 16964, 10, -4 }, { 4669, 10, -4 }, { -9156, 10, -4 }, { -16421, 10, -4 }, { -2514, 10, -4 }, { 12046, 10, -4 }, { -10806, 10, -4 }, { -5335, 10, -4 }, { 11309, 10, -4 }, { 5485, 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 "0051B36300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 178138, 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 { 30482, 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 { "10756046 70 17896053181354495693", "11322862 65 18411422791001492646", "116883 192 18125439967199364207", "12500047 106 18341607118831984138", "12715332 25 18412267250523036067", "13024252 1 15502378906654515089", "13380535 76 18271807886969928502", "13544592 145 18200887158386098822", "14178000 15 17404576066627470759", "14577589 140 18335143085218476760", "14993402 34 18334568032342828821", "15042514 8 18335424585933700091", "15309172 13 18337957787936316817", "15669948 3 18261106383699845890", "16945 1 18335126588254679273", "20510252 161 18198623233547960216", "20524608 308 18412261752859519002", "20645477 56 18410008828186551304", "20711985 365 18267024040642084799", "20871998 184 18335710441750269434", "21452121 199 17474650128561110042", "21501502 16 18192433193610565244", "22224240 67 18343027671092030937", "23402539 116 18271517620184801829", "23419403 2 16700038581802613987", "23532345 11 18197484332732213064", "23557571 272 18199196255621228876", "23559900 14 18272649052963855608", "257057 1 17764866183820489631", "2748010 2 17973155128286934077", "298252 57 18261108530703517809", "3250762 1 17841135964186876473", "366044 4 18410293571332414561", "43471831 8 18192997006646294987", "465052 167 17677918853786245817", "58051976 100 18334861610853825662", "6338986 31 17763739188765584286", "69090 78 18409727344181815744", "7364860 26 17836083364844062067", "81228 2 18048863380402561587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 639, 10, -2 }, { 302, 10, -2 }, { 88, 10, -2 }, { 737, 10, -2 }, { 401, 10, -2 }, { 2, 10, -2 }, { -16, 10, -1 }, { -103, 10, -2 }, { -25, 10, -1 }, { 89, 10, -2 }, { -23, 10, -2 }, { -6, 10, -2 }, { -24, 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 { 531635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 219, 195, 223, 224, 5, 113, 64, 193, 177, 198, 141, 110, 134, 69, 92, 91, 189, 187, 172, 183, 123, 166, 214, 171, 55, 124, 11, 114, 131, 203, 208, 179, 80, 197, 222, 204, 158, 45, 107, 211, 97, 184, 192, 226, 70, 180, 199, 215, 155, 50, 22, 157, 127, 168, 142, 117, 194, 178, 20, 61, 119, 190, 146, 164, 85, 148, 220, 63, 216, 77, 73, 202, 87, 108, 181, 96, 60, 149, 139, 13, 144, 38, 37, 126, 68, 81, 185, 100, 14, 169, 57, 53, 151, 130, 47, 182, 152, 49, 140, 41, 206, 42, 52, 67, 116, 76, 103, 170, 98, 33, 129, 16, 217, 74, 162, 167, 176, 28, 56, 120, 207, 165, 35, 78, 99, 58, 212, 173, 201, 66, 51, 43, 156, 147, 174, 83, 122, 40, 106, 15, 62, 89, 159, 34, 163, 221, 23, 213, 54, 105, 88, 137, 138, 30, 3, 48, 112, 109, 128, 86, 153, 161, 84, 32, 82, 188, 150, 31, 104, 145, 154, 225, 8, 7, 160, 26, 101, 175, 133, 118, 25, 121, 79, 200, 59, 36, 135, 21, 191, 143, 12, 196, 9, 209, 4, 210, 115, 125, 72, 65, 95, 93, 186, 24, 136, 94, 205, 102, 39, 10, 90, 71, 132, 75, 218, 18, 17, 27, 6, 19, 44, 111, 46, 2, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.56", "12 -0.29", "13 -0.29", "14 0.14", "2 -0.56", "32 0.15", "33 0.15", "4 0.28", "6 0.28", "8 0.7" } }, { 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 { 52, 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "6 1 2 3 4 6 8 rings" } } }, count { heavy-atom 14, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }