PC-Compounds ::= { { id { id cid 442813 }, 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 }, element { o, o, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 13, 14, 14, 16, 10, 39, 11, 40, 12, 41, 15, 42, 19, 24, 22, 30, 31, 11, 12, 32, 13, 33, 14, 34, 15, 35, 36, 37, 38, 17, 18, 19, 43, 21, 44, 20, 21, 22, 45, 23, 24, 25, 46, 26, 27, 28, 47, 29, 48, 30, 49, 30, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 36, 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 }, conformers { { x { { 44685, 10, -4 }, { 30043, 10, -4 }, { 75087, 10, -4 }, { 768, 10, -2 }, { 47085, 10, -4 }, { 45781, 10, -4 }, { -16313, 10, -4 }, { -25676, 10, -4 }, { -882, 10, -2 }, { 63704, 10, -4 }, { 672, 10, -2 }, { 51727, 10, -4 }, { 54727, 10, -4 }, { 4021, 10, -3 }, { 57746, 10, -4 }, { 17206, 10, -4 }, { 6713, 10, -4 }, { 14585, 10, -4 }, { -6413, 10, -4 }, { -9031, 10, -4 }, { 1465, 10, -4 }, { -22977, 10, -4 }, { -33425, 10, -4 }, { -29284, 10, -4 }, { -47757, 10, -4 }, { -53889, 10, -4 }, { -55271, 10, -4 }, { -6747, 10, -3 }, { -68852, 10, -4 }, { -74952, 10, -4 }, { -95256, 10, -4 }, { 61773, 10, -4 }, { 71788, 10, -4 }, { 54788, 10, -4 }, { 50639, 10, -4 }, { 3639, 10, -3 }, { 61349, 10, -4 }, { 65119, 10, -4 }, { 82542, 10, -4 }, { 80668, 10, -4 }, { 39411, 10, -4 }, { 39259, 10, -4 }, { 8783, 10, -4 }, { 22329, 10, -4 }, { -373, 10, -4 }, { -35974, 10, -4 }, { -48191, 10, -4 }, { -5065, 10, -3 }, { -72165, 10, -4 }, { -74065, 10, -4 }, { -95398, 10, -4 }, { -91377, 10, -4 }, { -105649, 10, -4 } }, y { { 7772, 10, -4 }, { -10211, 10, -4 }, { -17033, 10, -4 }, { 11367, 10, -4 }, { -26092, 10, -4 }, { 35216, 10, -4 }, { -20563, 10, -4 }, { 15837, 10, -4 }, { 5184, 10, -4 }, { -8601, 10, -4 }, { 5292, 10, -4 }, { -14529, 10, -4 }, { 14135, 10, -4 }, { -4515, 10, -4 }, { 27655, 10, -4 }, { -6494, 10, -4 }, { -15316, 10, -4 }, { 6136, 10, -4 }, { -11475, 10, -4 }, { 1144, 10, -4 }, { 9998, 10, -4 }, { 497, 10, -3 }, { -5113, 10, -4 }, { -16807, 10, -4 }, { -2424, 10, -4 }, { -5755, 10, -4 }, { 3475, 10, -4 }, { -3202, 10, -4 }, { 603, 10, -3 }, { 2691, 10, -4 }, { 11228, 10, -4 }, { -8295, 10, -4 }, { 4232, 10, -4 }, { -17818, 10, -4 }, { 15962, 10, -4 }, { -2867, 10, -4 }, { 26525, 10, -4 }, { 33343, 10, -4 }, { -12928, 10, -4 }, { 18928, 10, -4 }, { -29544, 10, -4 }, { 30126, 10, -4 }, { -25151, 10, -4 }, { 13457, 10, -4 }, { 19888, 10, -4 }, { -2485, 10, -3 }, { -10344, 10, -4 }, { 6141, 10, -4 }, { -5822, 10, -4 }, { 10628, 10, -4 }, { 4746, 10, -4 }, { 21221, 10, -4 }, { 12483, 10, -4 } }, z { { -6381, 10, -4 }, { -8943, 10, -4 }, { 5747, 10, -4 }, { 10856, 10, -4 }, { 7124, 10, -4 }, { -5259, 10, -4 }, { -8789, 10, -4 }, { 709, 10, -3 }, { 6521, 10, -4 }, { 7587, 10, -4 }, { 225, 10, -3 }, { 161, 10, -4 }, { 1543, 10, -4 }, { -704, 10, -4 }, { -4844, 10, -4 }, { -6245, 10, -4 }, { -8819, 10, -4 }, { -924, 10, -4 }, { -6059, 10, -4 }, { -739, 10, -4 }, { 1851, 10, -4 }, { 2141, 10, -4 }, { -1157, 10, -4 }, { -6261, 10, -4 }, { 857, 10, -4 }, { 12952, 10, -4 }, { -9331, 10, -4 }, { 14853, 10, -4 }, { -7432, 10, -4 }, { 4661, 10, -4 }, { -4308, 10, -4 }, { 18381, 10, -4 }, { -7667, 10, -4 }, { -9848, 10, -4 }, { 11575, 10, -4 }, { 9486, 10, -4 }, { -15122, 10, -4 }, { 882, 10, -4 }, { 10455, 10, -4 }, { 6133, 10, -4 }, { 2247, 10, -4 }, { -10371, 10, -4 }, { -12962, 10, -4 }, { 107, 10, -3 }, { 5953, 10, -4 }, { -9068, 10, -4 }, { 20998, 10, -4 }, { -18808, 10, -4 }, { 24294, 10, -4 }, { -15757, 10, -4 }, { -13135, 10, -4 }, { -6559, 10, -4 }, { -1096, 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 "0006C1BD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117608, 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 { 8637, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18335140903311832255", "10906281 52 17846233171476160063", "11315181 36 16988843887620957235", "11374522 174 17463705538865119148", "11524674 6 16298391270948833947", "12166972 35 10015864284186868707", "125118 31 18408045100087326437", "12838862 33 18201144495693980865", "13533116 47 18113616755863267962", "13782708 43 14562817702437498337", "14251764 18 18201718479291986647", "15131766 46 17316218109554599332", "15183329 4 17846785130407869121", "15348495 7 18041283278468469106", "15419008 47 17530958081819905468", "15419008 91 17240469338870267485", "15510794 2 18040720282182835859", "1577012 14 18341048631470915988", "15840311 113 18408605872555086820", "15849732 13 17967251996671110039", "16120349 18 18410007754281106125", "19841028 212 16951122859774650898", "20157964 124 18410293610409152310", "20281389 69 18334576837115307157", "21150785 3 12247677167043786483", "21267235 1 18410295766894470870", "21792934 111 18410568470498391520", "22224240 67 17560797719222063487", "22956985 138 13408725093947368800", "23559900 14 17988070218350496105", "23576562 1 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"Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3156, 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 { 3, 37, 123, 49, 55, 8, 27, 77, 70, 20, 76, 113, 81, 10, 96, 41, 42, 97, 59, 29, 28, 122, 44, 57, 104, 106, 69, 52, 103, 99, 94, 21, 120, 53, 117, 73, 108, 32, 6, 88, 95, 74, 24, 82, 131, 38, 89, 98, 92, 101, 132, 71, 22, 79, 51, 47, 9, 61, 16, 109, 5, 119, 7, 121, 84, 62, 83, 58, 93, 34, 67, 46, 129, 125, 19, 90, 91, 31, 17, 4, 64, 75, 30, 56, 118, 72, 18, 124, 15, 66, 112, 115, 45, 127, 1, 26, 85, 126, 86, 12, 116, 11, 2, 43, 65, 13, 25, 35, 102, 111, 54, 60, 50, 87, 100, 105, 80, 14, 114, 36, 63, 130, 128, 23, 40, 48, 107, 110, 68, 78, 33, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.09", "21 -0.15", "22 0.47", "23 -0.01", "24 -0.07", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "31 0.28", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "6 -0.68", "7 -0.16", "8 -0.57", "9 -0.36" } }, { 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 { 62, 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 10 11 12 13 14 rings", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 7 19 20 22 23 24 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }