PC-Compounds ::= { { id { id cid 65421309 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 9, 8, 10, 10, 26, 27, 5, 6, 7, 18, 6, 8, 19, 20, 21, 22, 23, 24, 11, 12, 11, 25, 13, 14, 15, 28, 16, 29, 17, 30, 17, 31, 32 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 18, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 8, below 19, 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 }, conformers { { x { { 4702, 10, -4 }, { 20074, 10, -4 }, { 11851, 10, -4 }, { 30368, 10, -4 }, { 28378, 10, -4 }, { 39929, 10, -4 }, { 34944, 10, -4 }, { 16983, 10, -4 }, { -5368, 10, -4 }, { 9533, 10, -4 }, { -3533, 10, -4 }, { -18576, 10, -4 }, { -28351, 10, -4 }, { -21534, 10, -4 }, { -41087, 10, -4 }, { -34268, 10, -4 }, { -44044, 10, -4 }, { 23723, 10, -4 }, { 30939, 10, -4 }, { 39644, 10, -4 }, { 49865, 10, -4 }, { 41817, 10, -4 }, { 40089, 10, -4 }, { 2636, 10, -3 }, { -11788, 10, -4 }, { 532, 10, -3 }, { 21467, 10, -4 }, { -26237, 10, -4 }, { -14054, 10, -4 }, { -48696, 10, -4 }, { -36576, 10, -4 }, { -53959, 10, -4 } }, y { { 3018, 10, -4 }, { -15445, 10, -4 }, { -37261, 10, -4 }, { 18811, 10, -4 }, { 6702, 10, -4 }, { 7283, 10, -4 }, { 3149, 10, -3 }, { -2503, 10, -4 }, { -5585, 10, -4 }, { -23481, 10, -4 }, { -19066, 10, -4 }, { 319, 10, -4 }, { -4131, 10, -4 }, { 10455, 10, -4 }, { 1557, 10, -4 }, { 16143, 10, -4 }, { 11694, 10, -4 }, { 20507, 10, -4 }, { 774, 10, -3 }, { 1291, 10, -4 }, { 8414, 10, -4 }, { 2983, 10, -3 }, { 37678, 10, -4 }, { 37149, 10, -4 }, { -25777, 10, -4 }, { -42335, 10, -4 }, { -40417, 10, -4 }, { -11983, 10, -4 }, { 14032, 10, -4 }, { -1897, 10, -4 }, { 24032, 10, -4 }, { 16125, 10, -4 } }, z { { -276, 10, -3 }, { -874, 10, -4 }, { 3958, 10, -4 }, { 2863, 10, -4 }, { -5776, 10, -4 }, { 3785, 10, -4 }, { -3343, 10, -4 }, { -2951, 10, -4 }, { -183, 10, -4 }, { 1644, 10, -4 }, { 2119, 10, -4 }, { 4, 10, -3 }, { -886, 10, -3 }, { 9152, 10, -4 }, { -8648, 10, -4 }, { 9366, 10, -4 }, { 466, 10, -4 }, { 11246, 10, -4 }, { -16294, 10, -4 }, { 12812, 10, -4 }, { -395, 10, -4 }, { -11707, 10, -4 }, { 4077, 10, -4 }, { -7097, 10, -4 }, { 4212, 10, -4 }, { 9801, 10, -4 }, { 3657, 10, -4 }, { -1608, 10, -3 }, { 1619, 10, -3 }, { -15585, 10, -4 }, { 16466, 10, -4 }, { 631, 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 "03E63FFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563397, 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 { 25508, 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 { "11543360 7 16486971842616927365", "11725454 13 17169241867679455413", "12173636 292 18122625217431789860", "122479 349 18337673147642399436", "12390115 104 18122928652534404924", "12403259 327 15791728641615358993", "12788726 201 17541651060375963714", "13140716 1 18334295379229132714", "13583140 156 17168416189859655296", "14123255 52 18410292536002832885", "14787075 74 18126001813657160175", "14897335 6 18411979169659894183", "15342168 16 18261962937301637213", "15442244 35 17908706124859149145", "15669948 3 17560506340604208191", "1741750 31 18194120939753625520", "1813 80 17623576341338991350", "18186145 218 18412548690913272124", "19765921 60 18272931652161740187", "19784866 34 18412543240747641769", "201361 129 18341055112012173297", "204376 136 18335423520770988132", "20510252 161 18051981621011639954", "20671657 1 18339082579594137814", "212916 134 18199446909828065592", "21499 59 18409445916476047781", "21524375 3 18343299297054532108", "21618674 53 17703243861963867379", "21639500 275 18336538318361353151", "2255824 54 18268149760086759814", "22854114 111 18339083683453051617", "23532345 1 18408605829769067185", "23559900 14 18272936051041642460", "25 1 18411140233898218708", "2748010 2 18262819461107201294", "3071541 12 18339083687880238470", "3091708 16 9190156306213687074", "4340502 62 18113907048660590323", "474 4 18410292514496373953", "526903 126 18270681003578761609", "57096353 35 18059281128795909901", "603831 33 18059558201436397447", "6333272 397 18338237171010681696", "633830 44 18343589550680950908", "7364860 26 18268148656527935142", "7615 1 17986097527429353801", "77492 1 17986948558098457695", "7808743 9 17903642126901375236", "81228 2 17685505638204660338", "84936 182 18272086080507242208", "9981440 41 18338228387939621218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33491, 10, -2 }, { 786, 10, -2 }, { 315, 10, -2 }, { 86, 10, -2 }, { 235, 10, -2 }, { 172, 10, -2 }, { 0, 10, 0 }, { -627, 10, -2 }, { -47, 10, -2 }, { -288, 10, -2 }, { 46, 10, -2 }, { 46, 10, -2 }, { -15, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 724545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1834, 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, 20, 17, 21, 13, 5, 19, 18, 15, 14, 7, 10, 16, 6, 9, 4, 3, 8, 12, 11, 2 } } } } }, 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 -0.62", "10 0.41", "11 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 -0.19", "5 -0.07", "6 -0.2", "7 0.09", "8 0.59", "9 0.31" } }, { 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 { 26, 10, -1 } }, { 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 { "5", "1 3 donor", "3 1 2 8 cation", "3 2 3 10 cation", "6 1 2 8 9 10 11 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }