PC-Compounds ::= { { id { id cid 71161389 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, c, c, c, c, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 16, 17, 27, 55, 27, 5, 7, 9, 28, 6, 29, 30, 8, 31, 32, 14, 33, 34, 11, 35, 36, 37, 38, 39, 11, 12, 13, 40, 16, 18, 15, 20, 41, 42, 43, 17, 22, 21, 44, 45, 19, 46, 23, 25, 24, 47, 23, 48, 26, 49, 50, 26, 51, 27, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 9, below 28, parity any, type tetrahedral }, planar { left 10, ltop 12, lbottom 13, right 11, rtop 8, rbottom 40, parity same, type planar } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 128, 10, -4 }, { 5805, 10, -3 }, { 39834, 10, -4 }, { -2571, 10, -3 }, { -17656, 10, -4 }, { -1, 10, 0 }, { -36084, 10, -4 }, { -1358, 10, -4 }, { -32242, 10, -4 }, { -4662, 10, -4 }, { -9433, 10, -4 }, { 8933, 10, -4 }, { -13526, 10, -4 }, { -4699, 10, -3 }, { -13254, 10, -4 }, { 10803, 10, -4 }, { -3811, 10, -4 }, { 20072, 10, -4 }, { 32675, 10, -4 }, { -22189, 10, -4 }, { 23313, 10, -4 }, { -21704, 10, -4 }, { 34276, 10, -4 }, { -30555, 10, -4 }, { 44516, 10, -4 }, { -30343, 10, -4 }, { 46917, 10, -4 }, { -18578, 10, -4 }, { -24374, 10, -4 }, { -10444, 10, -4 }, { -16989, 10, -4 }, { -3522, 10, -4 }, { -40901, 10, -4 }, { -31016, 10, -4 }, { 5877, 10, -4 }, { 4032, 10, -4 }, { -38065, 10, -4 }, { -246, 10, -2 }, { -38887, 10, -4 }, { -1952, 10, -3 }, { -42816, 10, -4 }, { -52887, 10, -4 }, { -53854, 10, -4 }, { -8879, 10, -4 }, { 4943, 10, -4 }, { 19082, 10, -4 }, { -2247, 10, -3 }, { 24582, 10, -4 }, { -21511, 10, -4 }, { 44032, 10, -4 }, { -37142, 10, -4 }, { 43255, 10, -4 }, { 53538, 10, -4 }, { -36768, 10, -4 }, { 59597, 10, -4 } }, y { { -17731, 10, -4 }, { 19817, 10, -4 }, { 23794, 10, -4 }, { 42004, 10, -4 }, { 28985, 10, -4 }, { 28387, 10, -4 }, { 44743, 10, -4 }, { 15798, 10, -4 }, { 42082, 10, -4 }, { -8745, 10, -4 }, { 3216, 10, -4 }, { -8668, 10, -4 }, { -20734, 10, -4 }, { 34217, 10, -4 }, { -30669, 10, -4 }, { -13129, 10, -4 }, { -30651, 10, -4 }, { -406, 10, -3 }, { -3697, 10, -4 }, { -22569, 10, -4 }, { -12557, 10, -4 }, { -41899, 10, -4 }, { -7874, 10, -4 }, { -33698, 10, -4 }, { 1034, 10, -4 }, { -43358, 10, -4 }, { 15961, 10, -4 }, { 50358, 10, -4 }, { 2037, 10, -3 }, { 28111, 10, -4 }, { 28772, 10, -4 }, { 37201, 10, -4 }, { 54396, 10, -4 }, { 45964, 10, -4 }, { 16313, 10, -4 }, { 16601, 10, -4 }, { 51228, 10, -4 }, { 41673, 10, -4 }, { 335, 10, -2 }, { 4086, 10, -4 }, { 24431, 10, -4 }, { 33225, 10, -4 }, { 37064, 10, -4 }, { -35373, 10, -4 }, { -36912, 10, -4 }, { -1, 10, -1 }, { -15387, 10, -4 }, { -1584, 10, -3 }, { -4971, 10, -3 }, { -756, 10, -3 }, { -34827, 10, -4 }, { -1436, 10, -4 }, { -4145, 10, -4 }, { -52081, 10, -4 }, { 29477, 10, -4 } }, z { { 21014, 10, -4 }, { -13951, 10, -4 }, { -1, 10, -1 }, { 7275, 10, -4 }, { 5414, 10, -4 }, { -7861, 10, -4 }, { -3794, 10, -4 }, { -9199, 10, -4 }, { 2114, 10, -3 }, { -5244, 10, -4 }, { -9235, 10, -4 }, { 612, 10, -4 }, { -5657, 10, -4 }, { -5235, 10, -4 }, { 4389, 10, -4 }, { 13741, 10, -4 }, { 16259, 10, -4 }, { -6544, 10, -4 }, { -524, 10, -4 }, { -16652, 10, -4 }, { 19891, 10, -4 }, { 3173, 10, -4 }, { 12687, 10, -4 }, { -17595, 10, -4 }, { -8281, 10, -4 }, { -765, 10, -3 }, { -7172, 10, -4 }, { 7055, 10, -4 }, { 6304, 10, -4 }, { 13646, 10, -4 }, { -16295, 10, -4 }, { -87, 10, -2 }, { -1765, 10, -4 }, { -13432, 10, -4 }, { -1009, 10, -4 }, { -18714, 10, -4 }, { 22672, 10, -4 }, { 28978, 10, -4 }, { 2256, 10, -3 }, { -13209, 10, -4 }, { -7773, 10, -4 }, { 3921, 10, -4 }, { -13279, 10, -4 }, { 24766, 10, -4 }, { 14005, 10, -4 }, { -16936, 10, -4 }, { -24824, 10, -4 }, { 30165, 10, -4 }, { 10749, 10, -4 }, { 17466, 10, -4 }, { -26155, 10, -4 }, { -18891, 10, -4 }, { -4804, 10, -4 }, { -836, 10, -3 }, { -13238, 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 "043DD62D00000002" }, { 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 { 845731, 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 { 56197, 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 { "11115154 58 18053095409818077087", "11578080 2 17346311648564889040", "12293681 160 17825657018121743266", "12788726 201 18338227262753270927", "13540713 5 18186794782630603450", "13590594 115 18121507010291617083", "13911987 19 17539986382902527398", "14790565 3 18337104545617921405", "16114785 44 18263663864683258114", "16991981 162 18341617039837634117", "1813 80 17554917698698665550", "21120745 212 18196384825173220028", "23558518 356 18334572439306295978", "23559900 14 16815154279772048687", "24941158 1 16973126131755851361", "283562 15 18190459566207224260", "3610482 184 17824572763040203548", "469060 322 15430326900495575026", "6004065 56 17044571809034097388", "6442390 28 18055345834745692277", "6786 2 17912105861956931899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53804, 10, -2 }, { 832, 10, -2 }, { 741, 10, -2 }, { 181, 10, -2 }, { 23, 10, -2 }, { 521, 10, -2 }, { -7, 10, -1 }, { -1438, 10, -2 }, { 79, 10, -2 }, { -686, 10, -2 }, { 97, 10, -2 }, { 7, 10, -2 }, { 4, 10, -1 }, { -352, 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 { 113919, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 87, 70, 40, 36, 15, 82, 84, 33, 76, 48, 19, 59, 24, 72, 83, 29, 5, 51, 71, 21, 60, 64, 49, 35, 34, 67, 69, 54, 61, 47, 3, 65, 17, 56, 45, 68, 39, 42, 23, 18, 9, 66, 26, 55, 38, 50, 14, 77, 73, 6, 86, 80, 12, 28, 22, 16, 8, 75, 25, 74, 30, 46, 85, 81, 13, 20, 1, 44, 79, 58, 53, 27, 4, 10, 63, 41, 31, 78, 62, 7, 57, 37, 52, 11, 43, 32 } } } } }, 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 { "30", "1 -0.36", "10 -0.06", "11 -0.29", "12 0.03", "13 0.03", "15 -0.14", "16 0.08", "17 0.42", "18 -0.15", "19 -0.14", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.2", "26 -0.15", "27 0.66", "3 -0.57", "40 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "54 0.15", "55 0.5", "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 { 74, 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 { "11", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 27 anion", "3 4 5 7 hydrophobe", "3 6 8 11 hydrophobe", "6 12 16 18 19 21 23 rings", "6 13 15 20 22 24 26 rings", "7 1 10 12 13 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }