PC-Compounds ::= { { id { id cid 5490139 }, 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, 39, 40, 41 }, element { o, o, o, o, o, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 6, 8, 15, 19, 14, 36, 17, 25, 41, 9, 12, 13, 8, 11, 14, 16, 11, 26, 14, 15, 17, 27, 28, 29, 30, 31, 32, 33, 16, 34, 18, 19, 20, 35, 21, 22, 23, 37, 24, 38, 25, 39, 25, 40 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, 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, 39, 40, 41 }, conformers { { x { { -43538, 10, -4 }, { 2265, 10, -4 }, { -11046, 10, -4 }, { 13501, 10, -4 }, { 75572, 10, -4 }, { -54541, 10, -4 }, { -27532, 10, -4 }, { -30731, 10, -4 }, { -50797, 10, -4 }, { -3982, 10, -4 }, { -38161, 10, -4 }, { -62595, 10, -4 }, { -63031, 10, -4 }, { -14094, 10, -4 }, { -7224, 10, -4 }, { -2059, 10, -3 }, { 1022, 10, -3 }, { 20197, 10, -4 }, { 15462, 10, -4 }, { 34685, 10, -4 }, { 41817, 10, -4 }, { 41343, 10, -4 }, { 55548, 10, -4 }, { 55073, 10, -4 }, { 62176, 10, -4 }, { -5882, 10, -3 }, { -35917, 10, -4 }, { -71644, 10, -4 }, { -65557, 10, -4 }, { -56546, 10, -4 }, { -72102, 10, -4 }, { -57299, 10, -4 }, { -66, 10, -1 }, { -23117, 10, -4 }, { 21763, 10, -4 }, { -1532, 10, -4 }, { 36792, 10, -4 }, { 35947, 10, -4 }, { 60967, 10, -4 }, { 60181, 10, -4 }, { 78854, 10, -4 } }, y { { -10975, 10, -4 }, { -2175, 10, -3 }, { 24668, 10, -4 }, { 17464, 10, -4 }, { 4491, 10, -4 }, { -1629, 10, -4 }, { 7386, 10, -4 }, { -6212, 10, -4 }, { 13003, 10, -4 }, { 1695, 10, -4 }, { 17292, 10, -4 }, { -4685, 10, -4 }, { -4761, 10, -4 }, { 11353, 10, -4 }, { -11851, 10, -4 }, { -1583, 10, -3 }, { 5674, 10, -4 }, { -5376, 10, -4 }, { -17927, 10, -4 }, { -2788, 10, -4 }, { -172, 10, -3 }, { -1401, 10, -4 }, { 726, 10, -4 }, { 1045, 10, -4 }, { 2108, 10, -4 }, { 20342, 10, -4 }, { 27887, 10, -4 }, { 145, 10, -3 }, { -15236, 10, -4 }, { -2933, 10, -4 }, { 1369, 10, -4 }, { -3063, 10, -4 }, { -15314, 10, -4 }, { -26407, 10, -4 }, { -26735, 10, -4 }, { 26091, 10, -4 }, { -2765, 10, -4 }, { -2196, 10, -4 }, { 1534, 10, -4 }, { 2114, 10, -4 }, { 4921, 10, -4 } }, z { { 121, 10, -4 }, { -29, 10, -3 }, { -24, 10, -3 }, { -806, 10, -4 }, { 638, 10, -4 }, { 291, 10, -4 }, { -57, 10, -4 }, { 0, 10, 0 }, { 179, 10, -4 }, { -267, 10, -4 }, { 14, 10, -4 }, { 12976, 10, -4 }, { -12089, 10, -4 }, { -195, 10, -4 }, { -211, 10, -4 }, { -82, 10, -4 }, { -446, 10, -4 }, { -316, 10, -4 }, { -239, 10, -4 }, { -69, 10, -4 }, { -12026, 10, -4 }, { 12127, 10, -4 }, { -11787, 10, -4 }, { 12365, 10, -4 }, { 409, 10, -4 }, { 244, 10, -4 }, { -58, 10, -4 }, { 13678, 10, -4 }, { 13275, 10, -4 }, { 21956, 10, -4 }, { -12512, 10, -4 }, { -21284, 10, -4 }, { -12221, 10, -4 }, { -43, 10, -4 }, { -97, 10, -4 }, { 863, 10, -4 }, { -21613, 10, -4 }, { 21534, 10, -4 }, { -21172, 10, -4 }, { 21896, 10, -4 }, { -8509, 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 "0053C5DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850093, 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 { 50804, 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 { "10 15 18337664309153781280", "10411042 1 17978510068486386895", "10670039 82 18263094232182951172", "10906281 52 18262535731087556771", "10968037 39 18410573994205603031", "11315181 36 17967818266475969249", "11488393 25 17415577414507399078", "11578080 2 13828753928714665737", "11646440 116 18202009836460886193", "11963148 33 18334571373627984195", "12011746 2 18411980264892307567", "12236239 1 17749107777624235728", "12390115 104 18058459707473550241", "12403259 415 18273205404924825064", "12516196 113 17846497040933602889", "12596602 18 17022621974634859496", "12730499 353 17704075075717450390", "12788726 201 18262233326877936905", "12838862 33 18338498790881129581", "12916748 109 18413110541924589224", "13140716 1 18265894850710997019", "13402501 40 18272649056652434264", "13533116 47 18201438022418152034", "13862211 1 18410288116808415999", "13914758 101 15791720863318218909", "14251764 18 18260827099325306730", "14790565 3 18409456902960777572", "14849402 71 17916868052838792864", "15131766 46 16010739354077942270", "15183329 4 18408601469886436860", "15196674 1 18338517417937962455", "1601671 61 18409448064128494220", "18608769 82 18339084894935009867", "18681886 176 18341606057458272881", "21033648 29 17203313486429212648", "21267235 1 18411425038018058551", "21279426 13 18196937677636812430", "23198884 109 16200435762750205603", "23402539 116 18342170089748721127", "23536379 177 15719388430207348327", "23559900 14 18341326815901875657", "23569914 152 16405067791440575981", "23569917 315 18261397719764479802", "23569943 247 17629777677198624022", "24771293 8 18201150057445177072", "3004659 81 18261116287963372756", "3178227 256 18335153007120334739", "335352 9 18410572924363133719", "34797466 226 17917720127854205868", "350125 39 18408886247799097373", "3545911 37 18272090491412190026", "4325135 7 18260547818301353039", "4340502 62 16443066097373735146", "5104073 3 18265900146906846451", "53794403 172 18267865176213506160", "5486654 2 18410856568240592022", "59682541 35 18409735101462543211", "59755656 215 18413107247157587942", "59755656 520 14261345856255538941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1686, 10, -2 }, { 171, 10, -2 }, { 98, 10, -2 }, { 725, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { 108, 10, -2 }, { 36, 10, -2 }, { -126, 10, -2 }, { -2, 10, -2 }, { 37, 10, -2 }, { -7, 10, -2 }, { 4, 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 { 1089812, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2563, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.09", "11 -0.18", "14 0.08", "15 0.08", "16 -0.15", "17 0.47", "18 -0.01", "19 -0.07", "2 -0.16", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.15", "27 0.15", "3 -0.53", "34 0.15", "35 0.15", "36 0.45", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.45", "5 -0.53", "6 0.42", "7 0.03", "8 0.08", "9 -0.29" } }, { 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 { 14, 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 3 donor", "1 4 acceptor", "1 5 donor", "3 6 12 13 hydrophobe", "6 1 6 7 8 9 11 rings", "6 2 10 15 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 7 8 10 14 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }