PC-Compounds ::= { { id { id cid 16758008 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20 }, aid2 { 11, 13, 6, 28, 18, 32, 17, 33, 21, 7, 8, 11, 9, 22, 23, 10, 12, 10, 14, 15, 24, 25, 13, 16, 19, 17, 26, 18, 27, 20, 29, 18, 21, 30, 21, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 7, below 11, parity counterclockwise, 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 }, conformers { { x { { -25163, 10, -4 }, { -52, 10, -3 }, { 36843, 10, -4 }, { 52842, 10, -4 }, { -51113, 10, -4 }, { -1093, 10, -4 }, { 12204, 10, -4 }, { -2102, 10, -4 }, { 2002, 10, -3 }, { 11774, 10, -4 }, { -13313, 10, -4 }, { -14085, 10, -4 }, { -26264, 10, -4 }, { 33749, 10, -4 }, { 17433, 10, -4 }, { -15652, 10, -4 }, { 39369, 10, -4 }, { 31272, 10, -4 }, { -38446, 10, -4 }, { -27726, 10, -4 }, { -40028, 10, -4 }, { 11043, 10, -4 }, { 17185, 10, -4 }, { -13693, 10, -4 }, { -13497, 10, -4 }, { 39905, 10, -4 }, { 11386, 10, -4 }, { 318, 10, -4 }, { -6997, 10, -4 }, { -47475, 10, -4 }, { -28849, 10, -4 }, { 29816, 10, -4 }, { 56814, 10, -4 } }, y { { 20037, 10, -4 }, { 23279, 10, -4 }, { -26838, 10, -4 }, { -5696, 10, -4 }, { -1934, 10, -3 }, { 1914, 10, -3 }, { 22565, 10, -4 }, { 4007, 10, -4 }, { 9937, 10, -4 }, { -806, 10, -4 }, { 25281, 10, -4 }, { -2115, 10, -4 }, { 6214, 10, -4 }, { 8425, 10, -4 }, { -13123, 10, -4 }, { -16467, 10, -4 }, { -4039, 10, -4 }, { -14716, 10, -4 }, { 622, 10, -4 }, { -22257, 10, -4 }, { -14109, 10, -4 }, { 2414, 10, -3 }, { 31168, 10, -4 }, { 23382, 10, -4 }, { 36131, 10, -4 }, { 16833, 10, -4 }, { -21406, 10, -4 }, { 32967, 10, -4 }, { -22756, 10, -4 }, { 6612, 10, -4 }, { -32936, 10, -4 }, { -33025, 10, -4 }, { 2705, 10, -4 } }, z { { -9, 10, -2 }, { -15084, 10, -4 }, { -5047, 10, -4 }, { 3118, 10, -4 }, { 583, 10, -4 }, { -1405, 10, -4 }, { 5493, 10, -4 }, { -1017, 10, -4 }, { 3185, 10, -4 }, { -505, 10, -4 }, { 5225, 10, -4 }, { 168, 10, -4 }, { -99, 10, -4 }, { 4578, 10, -4 }, { -3477, 10, -4 }, { 2163, 10, -4 }, { 1878, 10, -4 }, { -2198, 10, -4 }, { 12, 10, -4 }, { 2426, 10, -4 }, { 904, 10, -4 }, { 16272, 10, -4 }, { 911, 10, -4 }, { 16032, 10, -4 }, { 3726, 10, -4 }, { 7619, 10, -4 }, { -6998, 10, -4 }, { -15221, 10, -4 }, { 374, 10, -3 }, { -446, 10, -4 }, { 3897, 10, -4 }, { -7679, 10, -4 }, { 5992, 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 "00FFB4F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712692, 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 { 50949, 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 { "10319926 262 18124290759296031282", "10616163 171 18412827962840966958", "10618630 7 18410293622581845685", "10967382 1 18195527223351293849", "11578080 2 16915349269849259361", "116883 192 18410012147800417789", "11806522 49 18409448115372722096", "12506688 2 18343303695027339784", "12553582 1 18341603875805030854", "13140716 1 18339088214954746619", "13544653 18 18410580599533111779", "13583140 156 14261350215678738847", "138480 1 15240605683950115025", "14178342 30 18267293249798678120", "14223421 5 18413384341452175464", "14790565 3 17401490841036844841", "14866123 147 17694228768148143491", "15196674 1 18411136952358711705", "15352361 1 18411136961070251363", "15442244 35 18412549812216136905", "15927050 60 17261595591989766292", "16945 1 18412549820447823544", "17357779 13 18336811070454632309", "17492 89 18339642222660566114", "17804303 29 18413110575852005777", "1813 80 17748828526813051645", "19141452 34 18341617001710033211", "19591789 44 17331125992446557865", "200 152 17989199382954501879", "20261772 1 17917145099877748350", "20281475 54 18410580548230861516", "20510252 161 18270962332331275737", "20645477 70 18118396487316698227", "21267235 1 18410582811320203250", "21279426 13 18337103468071220767", "221490 88 18264212585093743498", "23184049 29 18411703157839243078", "23402539 116 18408878529710821735", "23557571 272 18343028753107355966", "23559900 14 18412255168854327280", "2748010 2 18411412912555131869", "2871803 45 18335134302000060202", "335352 9 18410573973073775069", "394222 165 16813476420316590848", "4214541 1 18339360764773079552", "5104073 3 18199744761430712498", "7364860 26 18123470741752522369", "81228 2 18261966153946869872", "8809292 202 18335422382583490955", "9709674 26 18199188395414430358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 832, 10, -2 }, { 294, 10, -2 }, { 75, 10, -2 }, { 65, 10, -2 }, { 39, 10, -2 }, { -11, 10, -2 }, { -558, 10, -2 }, { 63, 10, -2 }, { -5, 10, -1 }, { -14, 10, -2 }, { 9, 10, -2 }, { 23, 10, -2 }, { 49, 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 { 915904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2107, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.03", "11 0.28", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.14", "2 -0.68", "20 -0.14", "21 0.54", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "4 -0.53", "5 -0.57", "6 0.42", "7 0.14", "8 -0.17", "9 -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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "5 6 7 8 9 10 rings", "6 1 6 8 11 12 13 rings", "6 12 13 16 19 20 21 rings", "6 9 10 14 15 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }