PC-Compounds ::= { { id { id cid 59304033 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 35, 13, 4, 5, 8, 16, 9, 17, 18, 12, 13, 19, 7, 9, 11, 10, 20, 21, 11, 22, 23, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 13, bottom 12, below 19, 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 }, conformers { { x { { 27782, 10, -4 }, { 40935, 10, -4 }, { 13756, 10, -4 }, { 9174, 10, -4 }, { 19829, 10, -4 }, { -14449, 10, -4 }, { -29005, 10, -4 }, { 2608, 10, -4 }, { -5394, 10, -4 }, { -34374, 10, -4 }, { -10334, 10, -4 }, { 25201, 10, -4 }, { 30751, 10, -4 }, { -27105, 10, -4 }, { -49376, 10, -4 }, { 21475, 10, -4 }, { 1507, 10, -3 }, { 10807, 10, -4 }, { 12113, 10, -4 }, { -30896, 10, -4 }, { -34652, 10, -4 }, { 5206, 10, -4 }, { -8481, 10, -4 }, { -3316, 10, -3 }, { -1794, 10, -3 }, { 17187, 10, -4 }, { 31032, 10, -4 }, { 31881, 10, -4 }, { -27749, 10, -4 }, { -31524, 10, -4 }, { -16522, 10, -4 }, { -51422, 10, -4 }, { -53466, 10, -4 }, { -54801, 10, -4 }, { 34754, 10, -4 } }, y { { 2053, 10, -3 }, { 1972, 10, -4 }, { -10281, 10, -4 }, { -6942, 10, -4 }, { 2003, 10, -4 }, { -6678, 10, -4 }, { -3382, 10, -4 }, { -15743, 10, -4 }, { -34, 10, -2 }, { 4659, 10, -4 }, { -1402, 10, -3 }, { -1635, 10, -4 }, { 7773, 10, -4 }, { 18026, 10, -4 }, { 7119, 10, -4 }, { -18059, 10, -4 }, { 998, 10, -4 }, { -15802, 10, -4 }, { 9716, 10, -4 }, { 2184, 10, -4 }, { -1276, 10, -3 }, { -21471, 10, -4 }, { 1807, 10, -4 }, { -1064, 10, -4 }, { -18399, 10, -4 }, { -376, 10, -3 }, { 6682, 10, -4 }, { -10312, 10, -4 }, { 24076, 10, -4 }, { 23809, 10, -4 }, { 16602, 10, -4 }, { 1302, 10, -3 }, { 12538, 10, -4 }, { -2357, 10, -4 }, { 24445, 10, -4 } }, z { { 5367, 10, -4 }, { 5253, 10, -4 }, { -116, 10, -4 }, { 14279, 10, -4 }, { -6953, 10, -4 }, { 6151, 10, -4 }, { 7387, 10, -4 }, { -8698, 10, -4 }, { 15529, 10, -4 }, { -4546, 10, -4 }, { -5651, 10, -4 }, { -20741, 10, -4 }, { 178, 10, -3 }, { -6251, 10, -4 }, { -279, 10, -3 }, { 744, 10, -4 }, { 18938, 10, -4 }, { 20572, 10, -4 }, { -8287, 10, -4 }, { 16664, 10, -4 }, { 8299, 10, -4 }, { -17556, 10, -4 }, { 2455, 10, -3 }, { -13823, 10, -4 }, { -12031, 10, -4 }, { -27882, 10, -4 }, { -24865, 10, -4 }, { -20313, 10, -4 }, { 2858, 10, -4 }, { -14439, 10, -4 }, { -8651, 10, -4 }, { 6209, 10, -4 }, { -11385, 10, -4 }, { -1945, 10, -4 }, { 11048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0388E86100000001" }, { 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 { 255904, 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 { 30503, 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 { "10618630 7 9223235152078782985", "10646746 165 18261110768323586188", "11086676 242 14056995031774051166", "11471102 22 12901542459784289368", "11615756 56 18411138043270284101", "11715629 250 18337105675230879541", "11769659 78 12247674933702854167", "12119455 92 18410848858853287158", "12138202 97 17488742410143575998", "12251169 10 15285357331639129547", "12616999 72 16415476056107809629", "12670546 177 17560792282072645509", "13571099 52 18187367661641376730", "14350558 41 10303812111545413241", "14576447 43 14548726309786629949", "15342816 4 13542465349630958061", "15375462 189 13190329197821228852", "15422964 175 8430324510634852668", "15775835 57 18335417984547542104", "15852999 172 17489590095291463190", "16945 1 18042420186197272867", "18186145 218 17916883355817102511", "192875 21 17275107241122103728", "200 152 15338845244173830774", "20671657 53 17557158211296105270", "20871999 31 16629950136276090935", "21256008 61 13973959921881089843", "21524375 3 18186801353187034211", "230 275 17531253811723784079", "231179 274 18410289194470543994", "23382010 3 17632569487613025159", "23402539 116 17917419943498501316", "23557571 272 18336556009695804627", "2748010 2 16054044748513073546", "305870 269 17967808319273858770", "3060560 45 18201999897911707863", "3082319 5 15338850732683151126", "31174 14 13479133531516111398", "351380 180 18335413569379398425", "3524813 1 18409439297837310981", "4047638 21 18411421687410713907", "449060 23 12175619577247941897", "7364860 26 18042678395283588979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 72, 10, -1 }, { 16, 10, -1 }, { 145, 10, -2 }, { 383, 10, -2 }, { 44, 10, -2 }, { 25, 10, -2 }, { 36, 10, -1 }, { 24, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { -91, 10, -2 }, { -18, 10, -2 }, { 46, 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 { 594322, 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 { 1751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 48, 21, 35, 30, 49, 25, 39, 29, 55, 23, 36, 52, 38, 28, 4, 54, 44, 40, 37, 15, 11, 45, 5, 51, 41, 50, 8, 13, 9, 17, 6, 12, 26, 56, 33, 27, 16, 19, 7, 42, 31, 20, 47, 32, 18, 46, 34, 22, 10, 3, 2, 43, 24, 14 } } } } }, 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 { "15", "1 -0.65", "11 -0.15", "13 0.66", "2 -0.57", "22 0.15", "23 0.15", "25 0.15", "3 0.14", "35 0.5", "4 0.14", "5 0.06", "6 -0.14", "7 0.14", "8 -0.29", "9 -0.29" } }, { 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 { 44, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 13 anion", "3 10 14 15 hydrophobe", "6 3 4 6 8 9 11 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }