PC-Compounds ::= { { id { id cid 70957387 }, 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 { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 17, 15, 37, 15, 5, 6, 18, 19, 13, 15, 20, 9, 11, 8, 9, 10, 12, 21, 22, 23, 14, 14, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 13, bottom 15, 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 { { -31562, 10, -4 }, { 28959, 10, -4 }, { 34182, 10, -4 }, { 21673, 10, -4 }, { 32034, 10, -4 }, { 7478, 10, -4 }, { -13377, 10, -4 }, { -21514, 10, -4 }, { -256, 10, -4 }, { -18763, 10, -4 }, { 2093, 10, -4 }, { -31601, 10, -4 }, { 4615, 10, -3 }, { -11027, 10, -4 }, { 31868, 10, -4 }, { -40085, 10, -4 }, { -36251, 10, -4 }, { 23945, 10, -4 }, { 22359, 10, -4 }, { 29392, 10, -4 }, { -26745, 10, -4 }, { -14963, 10, -4 }, { 3941, 10, -4 }, { 8037, 10, -4 }, { -26283, 10, -4 }, { -38246, 10, -4 }, { 49337, 10, -4 }, { 46589, 10, -4 }, { 53373, 10, -4 }, { -14525, 10, -4 }, { -45833, 10, -4 }, { -33829, 10, -4 }, { -47137, 10, -4 }, { -36494, 10, -4 }, { -30583, 10, -4 }, { -46592, 10, -4 }, { 2891, 10, -3 } }, y { { -11362, 10, -4 }, { 8536, 10, -4 }, { 19731, 10, -4 }, { -4833, 10, -4 }, { -4549, 10, -4 }, { -652, 10, -3 }, { 3129, 10, -4 }, { 15244, 10, -4 }, { 4695, 10, -4 }, { -9654, 10, -4 }, { -19302, 10, -4 }, { 18493, 10, -4 }, { -779, 10, -3 }, { -2087, 10, -3 }, { 9192, 10, -4 }, { 30638, 10, -4 }, { -24777, 10, -4 }, { -13143, 10, -4 }, { 4209, 10, -4 }, { -12035, 10, -4 }, { 13759, 10, -4 }, { 23905, 10, -4 }, { 14653, 10, -4 }, { -28112, 10, -4 }, { 20362, 10, -4 }, { 9959, 10, -4 }, { -752, 10, -4 }, { -17908, 10, -4 }, { -7147, 10, -4 }, { -31094, 10, -4 }, { 28942, 10, -4 }, { 39502, 10, -4 }, { 32746, 10, -4 }, { -29868, 10, -4 }, { -30372, 10, -4 }, { -24258, 10, -4 }, { 17414, 10, -4 } }, z { { 6362, 10, -4 }, { 19394, 10, -4 }, { 356, 10, -4 }, { -11733, 10, -4 }, { -376, 10, -4 }, { -6917, 10, -4 }, { 542, 10, -4 }, { 369, 10, -3 }, { -3924, 10, -4 }, { 2018, 10, -4 }, { -544, 10, -3 }, { -7409, 10, -4 }, { -532, 10, -3 }, { -972, 10, -4 }, { 6137, 10, -4 }, { -3987, 10, -4 }, { 758, 10, -3 }, { -18549, 10, -4 }, { -17929, 10, -4 }, { 7208, 10, -4 }, { 13226, 10, -4 }, { 5298, 10, -4 }, { -5129, 10, -4 }, { -7716, 10, -4 }, { -1682, 10, -3 }, { -9201, 10, -4 }, { -13087, 10, -4 }, { -9476, 10, -4 }, { 289, 10, -3 }, { -64, 10, -4 }, { 5173, 10, -4 }, { -2534, 10, -4 }, { -12088, 10, -4 }, { -2116, 10, -4 }, { 15099, 10, -4 }, { 11146, 10, -4 }, { 23565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043AB94B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 419022, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3558, 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 { "10608611 8 18342176678508108244", "10646746 165 18410575063251559132", "122479 349 18340482275165628861", "12403259 415 18272654545335704312", "12500047 106 18335702680802426950", "12507560 40 18413105095943078548", "12769317 202 17834943188456346221", "13380535 76 18266741273164937967", "13464514 151 17912083850297090445", "14178342 30 18186798067283884163", "14957384 54 18187355502768621444", "15219456 202 18201721769015109782", "15295992 7 17988067920690653248", "15806764 133 18058470775619855860", "16945 1 18264496242024837647", "173720 79 17677034756306574997", "17804303 29 18339652161530841886", "18186145 218 18130797715388244452", "18219364 16 18270133304943562297", "20388701 513 18339083803844180071", "20510252 161 18340773740188511483", "20645477 56 18263089825356672357", "20681677 76 18271800259123756936", "21524375 3 18195525883411168551", "22182313 1 18198081204506637063", "22182937 141 18270408191815117097", "23419403 2 15479822559356141543", "23557571 272 18412271618604996517", "23559900 14 18269275664852702102", "23598291 2 17386301972635015500", "2748010 2 18268167378406390839", "474 4 18197777704784820053", "5104073 3 18410854352759894730", "6049 1 18130244695451991790", "7364860 26 17836927802295632047", "7615 1 17313397758827819495", "81228 2 18263944257481605935", "84936 182 17619906163198965945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 797, 10, -2 }, { 289, 10, -2 }, { 106, 10, -2 }, { 289, 10, -2 }, { 33, 10, -2 }, { 24, 10, -2 }, { 285, 10, -2 }, { 45, 10, -2 }, { -385, 10, -2 }, { 9, 10, -2 }, { 53, 10, -2 }, { 11, 10, -2 }, { 157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 671921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 14, 59, 28, 33, 65, 51, 47, 48, 56, 55, 44, 35, 58, 24, 19, 68, 66, 34, 45, 61, 57, 5, 29, 8, 62, 20, 42, 36, 67, 3, 13, 50, 32, 23, 46, 41, 10, 54, 37, 31, 52, 40, 53, 7, 21, 30, 60, 63, 43, 11, 49, 18, 25, 9, 64, 2, 38, 6, 39, 22, 15, 12, 16, 26, 4, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "14 -0.15", "15 0.66", "17 0.28", "2 -0.65", "23 0.15", "24 0.15", "3 -0.57", "30 0.15", "37 0.5", "4 0.14", "5 0.06", "6 -0.14", "7 -0.14", "8 0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 6 7 9 10 11 14 rings" } } }, count { heavy-atom 17, 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 } } }