PC-Compounds ::= { { id { id cid 24857887 }, 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, o, n, n, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 51, 19, 20, 21, 11, 17, 19, 10, 20, 42, 18, 19, 20, 21, 54, 55, 10, 14, 15, 16, 21, 28, 12, 29, 30, 13, 31, 32, 22, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 18, 24, 25, 43, 44, 45, 46, 47, 48, 26, 49, 27, 50, 27, 52, 53 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 9, bottom 21, below 28, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 45805, 10, -4 }, { 736, 10, -4 }, { -21807, 10, -4 }, { -38931, 10, -4 }, { 18693, 10, -4 }, { -23455, 10, -4 }, { -2391, 10, -4 }, { -55361, 10, -4 }, { -42582, 10, -4 }, { -37761, 10, -4 }, { 2986, 10, -3 }, { 38095, 10, -4 }, { 50367, 10, -4 }, { -39644, 10, -4 }, { -5774, 10, -3 }, { -35432, 10, -4 }, { 19739, 10, -4 }, { 7004, 10, -4 }, { 5145, 10, -4 }, { -16295, 10, -4 }, { -43785, 10, -4 }, { 60164, 10, -4 }, { 57498, 10, -4 }, { 31011, 10, -4 }, { 5242, 10, -4 }, { 29293, 10, -4 }, { 16531, 10, -4 }, { -40466, 10, -4 }, { 35852, 10, -4 }, { 25943, 10, -4 }, { 31457, 10, -4 }, { 41382, 10, -4 }, { -43043, 10, -4 }, { -28944, 10, -4 }, { -44819, 10, -4 }, { -61051, 10, -4 }, { -60381, 10, -4 }, { -63544, 10, -4 }, { -24614, 10, -4 }, { -39092, 10, -4 }, { -37134, 10, -4 }, { -18621, 10, -4 }, { 55856, 10, -4 }, { 69155, 10, -4 }, { 63252, 10, -4 }, { 50754, 10, -4 }, { 61213, 10, -4 }, { 65969, 10, -4 }, { 40886, 10, -4 }, { -4422, 10, -4 }, { 53576, 10, -4 }, { 37891, 10, -4 }, { 15416, 10, -4 }, { -60357, 10, -4 }, { -59324, 10, -4 } }, y { { 32481, 10, -4 }, { 14608, 10, -4 }, { -20386, 10, -4 }, { 738, 10, -4 }, { -68, 10, -3 }, { 1903, 10, -4 }, { -8444, 10, -4 }, { -9293, 10, -4 }, { 16679, 10, -4 }, { 2637, 10, -4 }, { 7647, 10, -4 }, { 11706, 10, -4 }, { 20458, 10, -4 }, { 2765, 10, -3 }, { 16532, 10, -4 }, { 20438, 10, -4 }, { -14229, 10, -4 }, { -1906, 10, -3 }, { 3402, 10, -4 }, { -9904, 10, -4 }, { -197, 10, -3 }, { 13501, 10, -4 }, { 24309, 10, -4 }, { -22241, 10, -4 }, { -32309, 10, -4 }, { -35595, 10, -4 }, { -40578, 10, -4 }, { -4712, 10, -4 }, { 2207, 10, -4 }, { 16602, 10, -4 }, { 17226, 10, -4 }, { 2802, 10, -4 }, { 37434, 10, -4 }, { 28558, 10, -4 }, { 25742, 10, -4 }, { 26051, 10, -4 }, { 8604, 10, -4 }, { 14989, 10, -4 }, { 21441, 10, -4 }, { 30005, 10, -4 }, { 12841, 10, -4 }, { 9947, 10, -4 }, { 12167, 10, -4 }, { 19607, 10, -4 }, { 3735, 10, -4 }, { 29816, 10, -4 }, { 15492, 10, -4 }, { 30973, 10, -4 }, { -18492, 10, -4 }, { -36517, 10, -4 }, { 37988, 10, -4 }, { -42226, 10, -4 }, { -51021, 10, -4 }, { -12865, 10, -4 }, { -11418, 10, -4 } }, z { { -5592, 10, -4 }, { -593, 10, -3 }, { 611, 10, -3 }, { -21625, 10, -4 }, { -4642, 10, -4 }, { 761, 10, -4 }, { 365, 10, -4 }, { -9135, 10, -4 }, { 7284, 10, -4 }, { 2589, 10, -4 }, { -8365, 10, -4 }, { 3857, 10, -4 }, { 643, 10, -4 }, { -3128, 10, -4 }, { 10091, 10, -4 }, { 20449, 10, -4 }, { -1364, 10, -4 }, { 1697, 10, -4 }, { -3723, 10, -4 }, { 271, 10, -3 }, { -1066, 10, -3 }, { -8833, 10, -4 }, { 13646, 10, -4 }, { -964, 10, -4 }, { 5309, 10, -4 }, { 2671, 10, -4 }, { 5778, 10, -4 }, { 10292, 10, -4 }, { -15734, 10, -4 }, { -13317, 10, -4 }, { 10659, 10, -4 }, { 935, 10, -3 }, { 47, 10, -3 }, { -5247, 10, -4 }, { -12585, 10, -4 }, { 14406, 10, -4 }, { 17179, 10, -4 }, { 937, 10, -4 }, { 19047, 10, -4 }, { 24354, 10, -4 }, { 28162, 10, -4 }, { -3063, 10, -4 }, { -1881, 10, -3 }, { -10278, 10, -4 }, { -4967, 10, -4 }, { 20303, 10, -4 }, { 1897, 10, -3 }, { 11653, 10, -4 }, { -3389, 10, -4 }, { 7772, 10, -4 }, { -7553, 10, -4 }, { 3099, 10, -4 }, { 8585, 10, -4 }, { -1721, 10, -3 }, { -37, 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 "017B4D1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826686, 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 { 55916, 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 { "10411042 1 17616536155870879970", "10595046 47 18342453730143264271", "11135609 187 18336253609996896677", "11331351 85 17481701958403498338", "12236239 1 18056757625283082347", "12390115 104 18266476458503544268", "12422481 6 17313094259749457940", "12788726 201 17470463184235550118", "12930653 34 18336275642288250698", "13140716 1 18334018263549528890", "13590594 115 17833274121314771570", "13631057 29 18199462350330725663", "13726171 33 17274833462768985713", "13955234 65 18263650558674725522", "14178342 30 18188501288083790378", "14466204 15 18410569630561769112", "14739800 52 17989193842241183384", "14790565 3 18263934387720898900", "14848178 96 18411419509999724232", "14849402 71 18336835191381401794", "15664445 248 17840320925776937950", "19784866 34 18411422812438924905", "20511986 3 18130216078248870261", "20554085 129 18127669703918413952", "20642791 268 17983569715574179810", "20739085 24 18114469963879863116", "21033648 144 18333730196019246799", "21033648 29 18269274737298346856", "21304253 13 17978789009363308234", "21452121 103 18408884002005403218", "21796203 349 17616563677746766610", "22122407 14 17907597839183744929", "22182313 1 18191893273356492826", "23559900 14 18197210352505666930", "23569917 315 18336546114123725498", "23929065 36 17695889413464752258", "24771293 8 18198889346196877434", "268830 7 18338515219051668675", "283562 15 18048877686749447939", "2838139 119 18059855108193958184", "350125 39 18263648377516530268", "38570 142 18199489721661242292", "469060 322 18119552052736572659", "474 4 18409450284336500992", "5104073 3 18261682489001172923", "5385378 56 18408609128256250560", "5895379 119 16985196638871507056", "6034566 193 17971774395433969956", "6058803 2 18129093417179788091", "633830 44 18343025475704489446", "6371009 1 18265603467382501596", "67856867 119 18340763732767200603", "79837 15 18117845614742982370", "84936 182 18343301457470600642", "9981440 41 18336265742377727219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51225, 10, -2 }, { 1341, 10, -2 }, { 443, 10, -2 }, { 124, 10, -2 }, { 188, 10, -2 }, { 265, 10, -2 }, { 1, 10, -2 }, { -1231, 10, -2 }, { 1, 10, -2 }, { -51, 10, -1 }, { 116, 10, -2 }, { 102, 10, -2 }, { -53, 10, -2 }, { -115, 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 { 1063832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 45, 41, 47, 18, 8, 2, 29, 37, 25, 27, 32, 30, 42, 22, 16, 3, 6, 5, 23, 36, 33, 13, 46, 15, 21, 35, 31, 19, 40, 14, 24, 9, 34, 44, 28, 4, 43, 17, 12, 10, 39, 7, 20, 38, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 0.36", "11 0.3", "13 0.28", "17 0.12", "18 0.12", "19 0.69", "2 -0.57", "20 0.69", "21 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.57", "42 0.37", "49 0.15", "5 -0.48", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.37", "55 0.37", "6 -0.73", "7 -0.24", "8 -0.8" } }, { 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 { 8, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "3 13 22 23 hydrophobe", "4 9 14 15 16 hydrophobe", "5 5 7 17 18 19 rings", "6 17 18 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }