PC-Compounds ::= { { id { id cid 49792762 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 10, 13, 21, 26, 22, 28, 29, 22, 23, 40, 25, 28, 8, 9, 13, 10, 14, 12, 15, 11, 16, 22, 18, 19, 30, 17, 31, 20, 32, 17, 33, 34, 21, 35, 36, 37, 38, 21, 39, 24, 25, 27, 41, 42, 43, 44, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -347, 10, -4 }, { 76071, 10, -4 }, { -3023, 10, -3 }, { -7693, 10, -3 }, { -26272, 10, -4 }, { -62706, 10, -4 }, { 21753, 10, -4 }, { 15141, 10, -4 }, { 35676, 10, -4 }, { 1581, 10, -4 }, { -8445, 10, -4 }, { 41709, 10, -4 }, { 11924, 10, -4 }, { 19112, 10, -4 }, { 43219, 10, -4 }, { -427, 10, -3 }, { 9254, 10, -4 }, { 55284, 10, -4 }, { 33951, 10, -4 }, { 56794, 10, -4 }, { 62827, 10, -4 }, { -22463, 10, -4 }, { -39152, 10, -4 }, { -41146, 10, -4 }, { -50161, 10, -4 }, { 83177, 10, -4 }, { -53908, 10, -4 }, { -64257, 10, -4 }, { -87186, 10, -4 }, { 11965, 10, -4 }, { 2958, 10, -3 }, { 38678, 10, -4 }, { -1156, 10, -3 }, { 12193, 10, -4 }, { 60101, 10, -4 }, { 29685, 10, -4 }, { 25928, 10, -4 }, { 40281, 10, -4 }, { 62055, 10, -4 }, { -19029, 10, -4 }, { -32843, 10, -4 }, { -498, 10, -2 }, { 93556, 10, -4 }, { 83355, 10, -4 }, { 79315, 10, -4 }, { -55631, 10, -4 }, { -883, 10, -2 }, { -85263, 10, -4 }, { -9661, 10, -3 } }, y { { -3934, 10, -4 }, { -13419, 10, -4 }, { 24403, 10, -4 }, { -19138, 10, -4 }, { 2536, 10, -4 }, { -1067, 10, -4 }, { -534, 10, -4 }, { 11857, 10, -4 }, { -3879, 10, -4 }, { 9233, 10, -4 }, { 18838, 10, -4 }, { -8007, 10, -4 }, { -976, 10, -3 }, { 24983, 10, -4 }, { -2958, 10, -4 }, { 31821, 10, -4 }, { 34864, 10, -4 }, { -11211, 10, -4 }, { -9118, 10, -4 }, { -616, 10, -3 }, { -10288, 10, -4 }, { 15615, 10, -4 }, { -3339, 10, -4 }, { -16574, 10, -4 }, { 3923, 10, -4 }, { -12259, 10, -4 }, { -22064, 10, -4 }, { -13965, 10, -4 }, { -10401, 10, -4 }, { -20339, 10, -4 }, { 27514, 10, -4 }, { 248, 10, -4 }, { 39817, 10, -4 }, { 45051, 10, -4 }, { -14443, 10, -4 }, { 569, 10, -4 }, { -16504, 10, -4 }, { -12351, 10, -4 }, { -5222, 10, -4 }, { -3717, 10, -4 }, { -22703, 10, -4 }, { 14248, 10, -4 }, { -15135, 10, -4 }, { -191, 10, -3 }, { -192, 10, -2 }, { -32368, 10, -4 }, { -1807, 10, -4 }, { -7123, 10, -4 }, { -15957, 10, -4 } }, z { { -3983, 10, -4 }, { -476, 10, -4 }, { -579, 10, -3 }, { -588, 10, -4 }, { 1746, 10, -4 }, { -3696, 10, -4 }, { -147, 10, -3 }, { 613, 10, -4 }, { -1015, 10, -4 }, { -1043, 10, -4 }, { 172, 10, -4 }, { 10866, 10, -4 }, { -4217, 10, -4 }, { 3709, 10, -4 }, { -12714, 10, -4 }, { 3254, 10, -4 }, { 4995, 10, -4 }, { 11048, 10, -4 }, { 236, 10, -2 }, { -12531, 10, -4 }, { -65, 10, -3 }, { -1647, 10, -4 }, { 1255, 10, -4 }, { 5025, 10, -4 }, { -2993, 10, -4 }, { -12796, 10, -4 }, { 4438, 10, -4 }, { 47, 10, -4 }, { -5161, 10, -4 }, { -6437, 10, -4 }, { 51, 10, -2 }, { -22064, 10, -4 }, { 4397, 10, -4 }, { 7397, 10, -4 }, { 20245, 10, -4 }, { 26401, 10, -4 }, { 22618, 10, -4 }, { 3194, 10, -3 }, { -2197, 10, -3 }, { 5204, 10, -4 }, { 8432, 10, -4 }, { -6148, 10, -4 }, { -10823, 10, -4 }, { -1638, 10, -3 }, { -20338, 10, -4 }, { 7348, 10, -4 }, { 1535, 10, -4 }, { -15432, 10, -4 }, { -5107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C6FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991499, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 17632865209813719862", "10411042 1 18412827988310460568", "10622 236 17315895699096806242", "11297750 10 18336536188470115757", "11456790 92 18130802187731043467", "117089 54 18125726691032922374", "12035758 1 17202749446472073354", "12166972 35 18040158418350102244", "12236239 1 17968381127200136222", "12516196 113 18412542115281275618", "12592606 108 18411697730045605487", "12788726 201 18260829246423891978", "13248334 5 18123188171533654520", "13631057 29 18335422327292319424", "13673619 4 18333731334343842085", "13685833 64 18411981382032041401", "13690498 29 18187361017706856237", "13862211 1 18411421704332061654", "14068700 675 18343867727597629337", "14117953 113 18343863325630742935", "14931854 50 17821726109106625827", "14955137 171 18131631201279611064", "15183329 4 16153422844421962547", "15301273 46 17775284936977358379", "15927050 60 17765433536658643476", "16991971 28 18412832391046876654", "17138139 8 17822006540717319130", "17492 89 18122343472363373254", "18222031 100 18343304777184959952", "18335252 98 18273215284314748798", "18681886 176 18335420167213835200", "19841028 212 18123743430239670815", "20028762 73 18130788992589975727", "21033648 29 17130972196816105785", "21267235 1 18413390933957754572", "21756936 100 8718538394502915017", "23522609 53 18118999981625198933", "23559900 14 18263077885521818569", "249999 5 18126842935452175424", "255183 451 18410856589757984228", "2747138 104 18272930514633872872", "3004659 81 18113615711863863713", "329604 57 18335707143532150836", "335352 9 18408600332717486653", "3383291 50 18342174497261626371", "3411729 13 18195803205477076024", "4098825 35 16370995270905480463", "439807 62 18113054939638378467", "4461854 278 17917436457717359959", "465052 167 18342460365208223820", "484989 97 18041856128305891458", "5104073 3 18343585174916664489", "58260988 521 17203612545824842582", "59682541 52 14273724128053584880", "6138700 20 18408322199225455371", "636775 8 18341905061204366822", "6677587 24 12631687457032467168", "6700243 42 18123496906809524012", "86090 222 17274561857226571926", "8863177 126 18044102469664646931", "9663363 56 18412820291818191310", "9962374 69 18129656534494347191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 2176, 10, -2 }, { 289, 10, -2 }, { 114, 10, -2 }, { 124, 10, -1 }, { 29, 10, -1 }, { -36, 10, -2 }, { -1991, 10, -2 }, { 45, 10, -1 }, { 145, 10, -2 }, { -41, 10, -2 }, { -194, 10, -2 }, { -37, 10, -2 }, { 48, 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 { 1248781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 30, 9, 19, 16, 29, 35, 3, 24, 7, 20, 32, 22, 21, 28, 12, 34, 10, 15, 25, 6, 13, 23, 4, 26, 11, 14, 31, 5, 33, 18, 1, 17, 36, 8, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 0.14", "11 0.09", "12 -0.14", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.36", "20 -0.15", "21 0.08", "22 0.54", "23 0.12", "24 -0.15", "25 0.16", "26 0.28", "27 -0.15", "28 0.39", "29 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "46 0.15", "5 -0.55", "6 -0.62", "7 -0.05", "9 0.05" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 7 8 10 13 rings", "6 6 23 24 25 27 28 rings", "6 8 10 11 14 16 17 rings", "6 9 12 15 18 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }