PC-Compounds ::= { { id { id cid 192197 }, 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, 42 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 41, 20, 42, 4, 5, 7, 21, 6, 8, 22, 9, 23, 24, 10, 25, 26, 11, 13, 12, 14, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 17, 35, 18, 36, 19, 37, 20, 38, 19, 39, 20, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 6, below 22, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 59395, 10, -4 }, { -5953, 10, -3 }, { 4219, 10, -4 }, { -4349, 10, -4 }, { 815, 10, -4 }, { -662, 10, -4 }, { 19171, 10, -4 }, { -19302, 10, -4 }, { 8693, 10, -4 }, { -7796, 10, -4 }, { 26591, 10, -4 }, { -2702, 10, -3 }, { 24655, 10, -4 }, { -24486, 10, -4 }, { 40232, 10, -4 }, { -40662, 10, -4 }, { 38297, 10, -4 }, { -38128, 10, -4 }, { 46086, 10, -4 }, { -46217, 10, -4 }, { 1805, 10, -4 }, { -2152, 10, -4 }, { -9814, 10, -4 }, { 2451, 10, -4 }, { 10075, 10, -4 }, { -27, 10, -2 }, { 749, 10, -3 }, { 5051, 10, -4 }, { 19363, 10, -4 }, { -4066, 10, -4 }, { -6007, 10, -4 }, { -18592, 10, -4 }, { 22138, 10, -4 }, { -22799, 10, -4 }, { 18755, 10, -4 }, { -18357, 10, -4 }, { 46188, 10, -4 }, { -46855, 10, -4 }, { 42801, 10, -4 }, { -424, 10, -2 }, { 63211, 10, -4 }, { -63574, 10, -4 } }, y { { 5056, 10, -4 }, { -4724, 10, -4 }, { -6284, 10, -4 }, { 5992, 10, -4 }, { -1934, 10, -3 }, { 19189, 10, -4 }, { -3213, 10, -4 }, { 3087, 10, -4 }, { -31499, 10, -4 }, { 3147, 10, -3 }, { -3237, 10, -4 }, { 2951, 10, -4 }, { -539, 10, -4 }, { 715, 10, -4 }, { -432, 10, -4 }, { 303, 10, -4 }, { 2264, 10, -4 }, { -1934, 10, -4 }, { 2317, 10, -4 }, { -2142, 10, -4 }, { -8115, 10, -4 }, { 7558, 10, -4 }, { -21696, 10, -4 }, { -1808, 10, -3 }, { 21135, 10, -4 }, { 18451, 10, -4 }, { -32935, 10, -4 }, { -40518, 10, -4 }, { -30589, 10, -4 }, { 40518, 10, -4 }, { 3248, 10, -3 }, { 31008, 10, -4 }, { -5361, 10, -4 }, { 4838, 10, -4 }, { -567, 10, -4 }, { 867, 10, -4 }, { -42, 10, -3 }, { 171, 10, -4 }, { 4392, 10, -4 }, { -3823, 10, -4 }, { 4661, 10, -4 }, { -447, 10, -3 } }, z { { -101, 10, -3 }, { 2149, 10, -4 }, { 2171, 10, -4 }, { -2691, 10, -4 }, { -5459, 10, -4 }, { 4555, 10, -4 }, { 1307, 10, -4 }, { -1378, 10, -4 }, { -657, 10, -4 }, { -1037, 10, -4 }, { 12899, 10, -4 }, { -12772, 10, -4 }, { -11031, 10, -4 }, { 1115, 10, -3 }, { 12112, 10, -4 }, { -11574, 10, -4 }, { -1182, 10, -3 }, { 12349, 10, -4 }, { -248, 10, -4 }, { 986, 10, -4 }, { 12734, 10, -4 }, { -13347, 10, -4 }, { -4212, 10, -4 }, { -16229, 10, -4 }, { 3602, 10, -4 }, { 15304, 10, -4 }, { 10128, 10, -4 }, { -5686, 10, -4 }, { -2887, 10, -4 }, { 3872, 10, -4 }, { -11788, 10, -4 }, { 666, 10, -4 }, { 22567, 10, -4 }, { -22594, 10, -4 }, { -20137, 10, -4 }, { 20102, 10, -4 }, { 21201, 10, -4 }, { -20503, 10, -4 }, { -21477, 10, -4 }, { 2216, 10, -3 }, { 7928, 10, -4 }, { -6694, 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 "0002EEC500000001" }, { 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 { 53312, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10090160 65 18187080641761887338", "10366900 7 18412544310046455161", "10906281 52 18189353315691507849", "11370993 70 16008745814193437987", "12236239 1 17821726135493048968", "12553582 1 18341040874638633871", "128620 24 18411419492445016508", "12969540 114 18336814385974192788", "13140716 1 18268707397175601027", "13224815 77 18339361855431015563", "13533116 47 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datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, 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 { "26", "1 -0.53", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "3 0.14", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.45", "42 0.45", "7 -0.14", "8 -0.14" } }, { 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 { 5, 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 donor", "1 10 hydrophobe", "1 2 donor", "1 9 hydrophobe", "4 3 4 5 6 hydrophobe", "6 7 11 13 15 17 19 rings", "6 8 12 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }