PC-Compound ::= { id { id cid 4121824 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 14, 5, 7, 8, 6, 9, 30, 14, 18, 44, 10, 11, 14, 15, 25, 16, 26, 27, 17, 28, 29, 12, 13, 12, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 19, 20, 22, 45, 23, 46, 22, 23, 24, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 14, bottom 15, below 25, parity any, 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 }, conformers { { x { { -1596, 10, -3 }, { 4668, 10, -3 }, { 1523, 10, -4 }, { -24509, 10, -4 }, { 35333, 10, -4 }, { -691, 10, -3 }, { 50616, 10, -4 }, { 54635, 10, -4 }, { 1267, 10, -3 }, { 27737, 10, -4 }, { 31702, 10, -4 }, { 16509, 10, -4 }, { 20476, 10, -4 }, { -1624, 10, -3 }, { -14894, 10, -4 }, { 4371, 10, -3 }, { 65491, 10, -4 }, { -34412, 10, -4 }, { -41681, 10, -4 }, { -36623, 10, -4 }, { -53794, 10, -4 }, { -51443, 10, -4 }, { -46384, 10, -4 }, { -64231, 10, -4 }, { -1043, 10, -4 }, { 49259, 10, -4 }, { 61435, 10, -4 }, { 48758, 10, -4 }, { 59601, 10, -4 }, { -1171, 10, -4 }, { 299, 10, -2 }, { 37251, 10, -4 }, { 10978, 10, -4 }, { 17802, 10, -4 }, { -22198, 10, -4 }, { -20331, 10, -4 }, { -82, 10, -2 }, { 3283, 10, -3 }, { 45983, 10, -4 }, { 47055, 10, -4 }, { 61295, 10, -4 }, { 71913, 10, -4 }, { 71812, 10, -4 }, { -23292, 10, -4 }, { -39932, 10, -4 }, { -31335, 10, -4 }, { -57164, 10, -4 }, { -48148, 10, -4 }, { -61579, 10, -4 }, { -73866, 10, -4 }, { -6535, 10, -3 } }, y { { -8557, 10, -4 }, { 10786, 10, -4 }, { -22162, 10, -4 }, { -11266, 10, -4 }, { 2498, 10, -4 }, { -25862, 10, -4 }, { 16009, 10, -4 }, { 14077, 10, -4 }, { -1404, 10, -3 }, { -608, 10, -4 }, { -2589, 10, -4 }, { -8799, 10, -4 }, { -10782, 10, -4 }, { -14234, 10, -4 }, { -38342, 10, -4 }, { 29257, 10, -4 }, { 3681, 10, -4 }, { -1187, 10, -4 }, { 271, 10, -4 }, { 7004, 10, -4 }, { 18539, 10, -4 }, { 10204, 10, -4 }, { 16939, 10, -4 }, { 29162, 10, -4 }, { -28321, 10, -4 }, { 8942, 10, -4 }, { 17901, 10, -4 }, { 15743, 10, -4 }, { 2373, 10, -3 }, { -25105, 10, -4 }, { 3149, 10, -4 }, { -721, 10, -4 }, { -10854, 10, -4 }, { -14699, 10, -4 }, { -4064, 10, -3 }, { -37455, 10, -4 }, { -46963, 10, -4 }, { 2815, 10, -3 }, { 36544, 10, -4 }, { 33449, 10, -4 }, { -623, 10, -3 }, { 2851, 10, -4 }, { 6426, 10, -4 }, { -16687, 10, -4 }, { -617, 10, -3 }, { 6396, 10, -4 }, { 11339, 10, -4 }, { 23366, 10, -4 }, { 37795, 10, -4 }, { 25232, 10, -4 }, { 32816, 10, -4 } }, z { { -20429, 10, -4 }, { 47, 10, -4 }, { 484, 10, -3 }, { 1257, 10, -4 }, { 1251, 10, -4 }, { -6315, 10, -4 }, { -12889, 10, -4 }, { 11707, 10, -4 }, { 3657, 10, -4 }, { -10028, 10, -4 }, { 13721, 10, -4 }, { -8836, 10, -4 }, { 14913, 10, -4 }, { -9546, 10, -4 }, { -2815, 10, -4 }, { -15494, 10, -4 }, { 13727, 10, -4 }, { 204, 10, -3 }, { 13737, 10, -4 }, { -8906, 10, -4 }, { 3577, 10, -4 }, { 14513, 10, -4 }, { -8132, 10, -4 }, { 4403, 10, -4 }, { -15241, 10, -4 }, { -21139, 10, -4 }, { -12845, 10, -4 }, { 2079, 10, -3 }, { 10028, 10, -4 }, { 14165, 10, -4 }, { -19963, 10, -4 }, { 22841, 10, -4 }, { -17944, 10, -4 }, { 24705, 10, -4 }, { -1065, 10, -3 }, { 6651, 10, -4 }, { -181, 10, -3 }, { -15938, 10, -4 }, { -7638, 10, -4 }, { -25036, 10, -4 }, { 15717, 10, -4 }, { 4894, 10, -4 }, { 22232, 10, -4 }, { 9775, 10, -4 }, { 22309, 10, -4 }, { -183, 10, -2 }, { 23684, 10, -4 }, { -16719, 10, -4 }, { -1796, 10, -4 }, { 1009, 10, -4 }, { 14667, 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 "003EE4E000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 871094, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35523, 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 { "10498660 4 17917990547405378363", "105312 117 17632296799923144311", "11720765 8 17343233922287855486", "12107183 9 18261943095164444986", "12363563 72 8574422149875620979", "12390115 104 18343590654994006119", "12403259 118 18114471127805203691", "12422481 6 17748818610160963148", "12596602 18 17967822639122124209", "12616971 3 17968370243383970372", "12892183 10 17313108514745964635", "13583140 156 16588567756363181087", "13782708 43 12035988176870214432", "13828863 39 18041007279548706565", "1420 369 7997967977076791193", "14251764 38 17840015574955455976", "14251764 75 18340779152301602209", "14341114 328 17023199227077165803", "14576447 43 11023830591593538138", "14848178 5 9583248205844150532", "14950920 106 16515398586203245624", "15019793 15 9363911059801046741", "15183329 4 15841275865456934364", "15188451 53 14129353909753112585", "15238133 3 18413106186938839264", "15338160 23 17970923373328277395", "15342168 16 18339922619916191343", "15475509 8 18187652371841408134", "17134984 74 11887656382496211196", "1813 80 11386662771481746723", "193927 3 7997966877707516743", "20775438 99 9364195768771476053", "21120745 212 17759532453352290495", "21401589 2 18272939336317500059", "21756936 100 18343012324309166595", "22393880 68 15482660312556330310", "23559900 14 18130237012584051286", "249057 25 18117263960459960422", "270888 7 18342735196060769361", "2748736 6 18412542102645021065", "2838139 119 18059848471957705104", "312425 54 16371009551444990745", "3459 39 18340469128307685368", "351380 3 7997966890418579505", "3680242 22 18187080663906766776", "392239 28 16443065014704307465", "5104073 3 17677604449395620312", "57724786 102 18335420106282504823", "59682541 52 15984548793181968356", "6034566 193 18409168827198990853", "7808743 9 18410858805981635863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4731, 10, -1 }, { 1562, 10, -2 }, { 335, 10, -2 }, { 163, 10, -2 }, { 6, 10, -2 }, { 118, 10, -2 }, { 3, 10, -2 }, { -1644, 10, -2 }, { -421, 10, -2 }, { -201, 10, -2 }, { 87, 10, -2 }, { 88, 10, -2 }, { -29, 10, -2 }, { -163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 982467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2706, 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 "2012.02.08" }, value ivec { 5, 114, 39, 28, 47, 101, 87, 33, 40, 7, 116, 66, 11, 83, 99, 54, 106, 25, 112, 35, 97, 109, 61, 69, 2, 20, 31, 76, 13, 111, 77, 52, 98, 96, 105, 102, 43, 48, 46, 23, 16, 93, 89, 41, 70, 78, 95, 51, 103, 73, 94, 50, 32, 17, 55, 91, 92, 88, 75, 68, 22, 117, 10, 4, 115, 21, 84, 37, 60, 62, 19, 74, 72, 6, 44, 14, 24, 65, 80, 9, 3, 85, 49, 8, 81, 104, 18, 110, 113, 30, 36, 100, 26, 86, 108, 71, 57, 107, 15, 38, 29, 34, 56, 64, 12, 58, 53, 59, 79, 42, 63, 67, 45, 27, 1, 90, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.57", "18 0.12", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "3 -0.87", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.1", "6 0.43", "7 0.37", "8 0.37", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 donor", "6 18 19 20 21 22 23 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }