PC-Compounds ::= { { id { id cid 65067869 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 15, 37, 15, 6, 7, 11, 9, 14, 9, 10, 20, 8, 21, 22, 12, 23, 24, 25, 26, 27, 28, 29, 30, 15, 31, 32, 14, 16, 17, 18, 33, 19, 34, 19, 35, 36 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 20, 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 }, conformers { { x { { 7455, 10, -4 }, { 1362, 10, -4 }, { -7212, 10, -4 }, { -25164, 10, -4 }, { 4945, 10, -4 }, { -15571, 10, -4 }, { -27252, 10, -4 }, { -32169, 10, -4 }, { -1324, 10, -4 }, { -19215, 10, -4 }, { -37847, 10, -4 }, { -22264, 10, -4 }, { 21021, 10, -4 }, { 17774, 10, -4 }, { -883, 10, -3 }, { 33626, 10, -4 }, { 27508, 10, -4 }, { 43076, 10, -4 }, { 40079, 10, -4 }, { -16165, 10, -4 }, { -34657, 10, -4 }, { -18158, 10, -4 }, { -41904, 10, -4 }, { -33793, 10, -4 }, { -17568, 10, -4 }, { -29475, 10, -4 }, { -1276, 10, -3 }, { -44537, 10, -4 }, { -43239, 10, -4 }, { -36246, 10, -4 }, { -20947, 10, -4 }, { -26084, 10, -4 }, { 36036, 10, -4 }, { 25268, 10, -4 }, { 52895, 10, -4 }, { 47555, 10, -4 }, { 10039, 10, -4 } }, y { { 14136, 10, -4 }, { -23714, 10, -4 }, { -24531, 10, -4 }, { 8122, 10, -4 }, { 8289, 10, -4 }, { 18572, 10, -4 }, { -1008, 10, -4 }, { -14567, 10, -4 }, { 13409, 10, -4 }, { 24323, 10, -4 }, { 14099, 10, -4 }, { -2115, 10, -3 }, { 6986, 10, -4 }, { 4557, 10, -4 }, { -23378, 10, -4 }, { 3758, 10, -4 }, { -1312, 10, -4 }, { -2039, 10, -4 }, { -455, 10, -3 }, { 26801, 10, -4 }, { 2846, 10, -4 }, { -2765, 10, -4 }, { -13642, 10, -4 }, { -2112, 10, -3 }, { 17489, 10, -4 }, { 28084, 10, -4 }, { 32973, 10, -4 }, { 6465, 10, -4 }, { 1922, 10, -3 }, { 21261, 10, -4 }, { -15024, 10, -4 }, { -30921, 10, -4 }, { 5688, 10, -4 }, { -3322, 10, -4 }, { -4616, 10, -4 }, { -9068, 10, -4 }, { -25014, 10, -4 } }, z { { -15438, 10, -4 }, { -9943, 10, -4 }, { 11072, 10, -4 }, { -4047, 10, -4 }, { 9557, 10, -4 }, { -44, 10, -3 }, { 7137, 10, -4 }, { 2052, 10, -4 }, { -777, 10, -4 }, { 13265, 10, -4 }, { -825, 10, -3 }, { -7504, 10, -4 }, { -7554, 10, -4 }, { 5826, 10, -4 }, { -1011, 10, -4 }, { -12831, 10, -4 }, { 14201, 10, -4 }, { -433, 10, -3 }, { 9014, 10, -4 }, { -7706, 10, -4 }, { 14282, 10, -4 }, { 12943, 10, -4 }, { -2891, 10, -4 }, { 10707, 10, -4 }, { 21666, 10, -4 }, { 1379, 10, -3 }, { 15301, 10, -4 }, { -12361, 10, -4 }, { -217, 10, -4 }, { -16396, 10, -4 }, { -16488, 10, -4 }, { -10652, 10, -4 }, { -2324, 10, -3 }, { 24639, 10, -4 }, { -8215, 10, -4 }, { 15476, 10, -4 }, { -5555, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0DB5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 343695, 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 { 3565, 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 { "10366900 7 17489585658468822844", "104564 63 18411142449964589682", "10759866 29 18114470028230499998", "11471102 22 16128661855512743152", "12553582 1 18266181806145137347", "12592029 89 17968661493484746305", "12670545 47 17417807383323421532", "13140716 1 18341051929921741025", "13538477 17 18334010614396773588", "14081887 123 18126836317033646664", "14115302 16 18409446994645221093", "14178342 30 18197509428047236513", "14251745 187 18201162065951729342", "14251751 93 18260266330545417231", "16752209 62 18335971052060952527", "16945 1 18201440259362415949", "19049666 15 17559969726984050788", "20645476 183 17822013124838619635", "20691752 17 17753347378111896071", "20905425 154 18270966726220482727", "21634736 98 18043819894906893020", "23184049 29 18053376888334724355", "232386 152 18338799030237491292", "23419403 2 16682531105260870404", "23557571 272 18269834388600554184", "23559900 14 18272932722373682488", "23598291 2 17894921749408618804", "257057 1 17622992904554559079", "34934 24 17749107790425280948", "465052 167 17897466088731114595", "59755656 215 18343022164764875527", "6992083 37 18187371990979239996", "81228 2 18338797930699483504", "90525 40 18260835873262997365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 673, 10, -2 }, { 27, 10, -1 }, { 139, 10, -2 }, { 343, 10, -2 }, { 116, 10, -2 }, { -1, 10, -2 }, { 6, 10, -2 }, { 11, 10, -2 }, { -255, 10, -2 }, { 1, 10, -2 }, { 51, 10, -2 }, { -26, 10, -2 }, { -47, 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 { 767083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2175, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 20, 45, 21, 119, 167, 9, 192, 116, 156, 94, 70, 188, 177, 183, 196, 51, 2, 30, 204, 48, 139, 40, 154, 72, 200, 106, 157, 198, 78, 93, 187, 73, 120, 27, 172, 77, 121, 191, 127, 16, 163, 201, 95, 105, 68, 129, 91, 109, 136, 69, 64, 108, 97, 37, 33, 166, 169, 75, 54, 206, 102, 135, 11, 84, 100, 128, 13, 83, 168, 31, 190, 194, 8, 53, 17, 60, 111, 178, 4, 134, 181, 107, 179, 144, 195, 158, 29, 125, 133, 50, 98, 131, 85, 5, 146, 182, 18, 15, 142, 62, 57, 74, 174, 32, 61, 52, 118, 89, 47, 160, 176, 80, 130, 49, 46, 159, 104, 143, 170, 141, 56, 175, 43, 164, 79, 155, 35, 193, 12, 148, 113, 86, 150, 203, 110, 44, 90, 66, 115, 205, 140, 189, 202, 87, 25, 6, 59, 55, 103, 39, 24, 165, 173, 10, 184, 36, 117, 162, 71, 137, 34, 14, 124, 149, 42, 185, 112, 41, 23, 126, 145, 26, 132, 199, 76, 92, 81, 22, 153, 96, 123, 67, 88, 65, 82, 99, 151, 7, 197, 152, 114, 171, 63, 147, 186, 3, 101, 58, 122, 38, 28, 161, 138, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "11 0.27", "12 0.06", "13 0.04", "14 0.23", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.81", "5 -0.57", "6 0.45", "7 0.27", "9 0.2" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 15 anion", "5 1 5 9 13 14 rings", "6 13 14 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }