PC-Compounds ::= { { id { id cid 600 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 5, 8, 9, 10, 12, 16, 11, 23, 13, 24, 15, 14, 25, 16, 26, 27, 12, 13, 17, 15, 18, 14, 19, 16, 20, 21, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 15, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 13, bottom 16, 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 }, conformers { { x { { 33322, 10, -4 }, { -8566, 10, -4 }, { -268, 10, -3 }, { -19428, 10, -4 }, { 17837, 10, -4 }, { -41208, 10, -4 }, { -27995, 10, -4 }, { 41325, 10, -4 }, { 33993, 10, -4 }, { 38207, 10, -4 }, { -5117, 10, -4 }, { -2472, 10, -4 }, { -19589, 10, -4 }, { -28201, 10, -4 }, { 12441, 10, -4 }, { -21867, 10, -4 }, { 1743, 10, -4 }, { -6522, 10, -4 }, { -24085, 10, -4 }, { -29258, 10, -4 }, { 1399, 10, -3 }, { 17473, 10, -4 }, { -38, 10, -2 }, { -28664, 10, -4 }, { -46564, 10, -4 }, { 51128, 10, -4 }, { 42263, 10, -4 } }, y { { 1956, 10, -4 }, { 12526, 10, -4 }, { -23245, 10, -4 }, { -10067, 10, -4 }, { 59, 10, -2 }, { -138, 10, -3 }, { 2201, 10, -3 }, { 9784, 10, -4 }, { -13488, 10, -4 }, { 4515, 10, -4 }, { -11656, 10, -4 }, { 895, 10, -4 }, { -12211, 10, -4 }, { -1466, 10, -4 }, { 3799, 10, -4 }, { 1213, 10, -3 }, { -12112, 10, -4 }, { -28, 10, -3 }, { -22085, 10, -4 }, { -3314, 10, -4 }, { 12991, 10, -4 }, { -4427, 10, -4 }, { -31025, 10, -4 }, { -10138, 10, -4 }, { 4949, 10, -4 }, { 9486, 10, -4 }, { -18551, 10, -4 } }, z { { 4081, 10, -4 }, { -4099, 10, -4 }, { -9613, 10, -4 }, { 17538, 10, -4 }, { 143, 10, -3 }, { 2417, 10, -4 }, { 2701, 10, -4 }, { -7589, 10, -4 }, { -664, 10, -4 }, { 1804, 10, -3 }, { -1656, 10, -4 }, { -10096, 10, -4 }, { 3384, 10, -4 }, { -3208, 10, -4 }, { -11486, 10, -4 }, { -1179, 10, -4 }, { 6881, 10, -4 }, { -20234, 10, -4 }, { 1828, 10, -4 }, { -13956, 10, -4 }, { -17232, 10, -4 }, { -16658, 10, -4 }, { -3887, 10, -4 }, { 20586, 10, -4 }, { -2668, 10, -4 }, { -7641, 10, -4 }, { 809, 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 "0000025800000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -12037, 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 { 60951, 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 { "10799339 124 18410572864602940826", "11127187 94 8935003667915212393", "11132069 177 18408600332047371981", "12251169 10 18410006676191508812", "12824470 246 16372127926168249475", "12932764 1 17846777438363736382", "13024252 1 12107778610608366751", "13380535 76 18336830771627815799", "13581323 91 18408885161071605628", "14144814 61 18259704501805339556", "15076042 46 18260838132373525693", "15775835 57 18202565094085688230", "16945 1 18337972150691797239", "17804303 29 18266464200651226430", "17846911 113 18413670218933732269", "18186145 218 16845570911691311020", "19422 9 17967534571364903624", "20510252 161 18271811202695321473", "20528008 55 18201434813443845182", "22485316 2 16008742537386532976", "23402539 116 18411130360306566687", "23419403 2 16195333114138141703", "23559900 14 18340210678982633126", "2748010 2 18048052787298845079", "5706482 22 18340195324205660519", "69090 78 18202274827463962231", "7364860 26 17769379322902488799", "90316 7 17604144826833249077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 687, 10, -2 }, { 175, 10, -2 }, { 12, 10, -1 }, { 459, 10, -2 }, { 17, 10, -2 }, { -35, 10, -2 }, { -13, 10, -1 }, { -17, 10, -1 }, { -85, 10, -2 }, { 14, 10, -2 }, { 54, 10, -2 }, { 14, 10, -2 }, { 11, 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 { 553279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1682, 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 { 8, 200, 67, 136, 3, 206, 203, 182, 114, 178, 88, 189, 63, 25, 165, 220, 216, 83, 205, 68, 188, 1, 171, 215, 169, 140, 192, 225, 66, 212, 167, 13, 176, 168, 40, 218, 29, 214, 58, 190, 226, 101, 124, 217, 196, 51, 64, 142, 20, 55, 46, 193, 221, 181, 74, 197, 157, 4, 204, 6, 152, 219, 72, 107, 48, 223, 162, 119, 199, 211, 185, 28, 209, 104, 44, 34, 143, 166, 159, 7, 30, 201, 100, 222, 174, 175, 116, 180, 154, 153, 151, 17, 21, 210, 195, 148, 129, 47, 81, 9, 177, 92, 126, 110, 106, 213, 135, 2, 69, 43, 194, 208, 75, 207, 78, 145, 125, 139, 173, 5, 179, 26, 224, 198, 137, 50, 202, 141, 65, 41, 90, 32, 158, 15, 98, 187, 184, 73, 94, 84, 128, 95, 149, 85, 155, 130, 138, 163, 191, 133, 97, 186, 118, 93, 82, 45, 172, 134, 120, 54, 33, 147, 86, 105, 22, 160, 71, 99, 161, 122, 27, 108, 103, 156, 24, 53, 109, 56, 11, 102, 23, 146, 62, 117, 12, 150, 127, 77, 31, 89, 115, 121, 164, 170, 60, 183, 52, 18, 19, 14, 123, 36, 35, 59, 113, 38, 42, 70, 144, 111, 49, 131, 10, 57, 61, 87, 112, 132, 91, 37, 79, 76, 80, 96, 16, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.28", "14 0.34", "15 0.28", "16 0.66", "2 -0.43", "23 0.4", "24 0.4", "25 0.4", "26 0.5", "27 0.5", "3 -0.68", "4 -0.68", "5 -0.55", "6 -0.68", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 4, 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 { "12", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "6 2 11 12 13 14 16 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }