PC-Compounds ::= { { id { id cid 6452587 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 12, 10, 40, 15, 44, 5, 6, 7, 24, 8, 11, 25, 13, 14, 9, 26, 27, 10, 28, 29, 10, 30, 31, 32, 12, 15, 16, 33, 34, 35, 36, 37, 38, 18, 17, 39, 18, 19, 41, 20, 42, 43, 21, 45, 46, 22, 47, 48, 23, 49, 50, 51, 52, 53 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 9, below 32, 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, 52, 53 }, conformers { { x { { 8215, 10, -4 }, { 42976, 10, -4 }, { 4531, 10, -4 }, { 29656, 10, -4 }, { 22276, 10, -4 }, { 20608, 10, -4 }, { 34344, 10, -4 }, { 30673, 10, -4 }, { 42293, 10, -4 }, { 34617, 10, -4 }, { 8044, 10, -4 }, { 203, 10, -3 }, { 1744, 10, -3 }, { 27292, 10, -4 }, { 286, 10, -4 }, { -11085, 10, -4 }, { -18496, 10, -4 }, { -12834, 10, -4 }, { -32489, 10, -4 }, { -43184, 10, -4 }, { -57451, 10, -4 }, { -67774, 10, -4 }, { -81969, 10, -4 }, { 3872, 10, -3 }, { 21382, 10, -4 }, { 40745, 10, -4 }, { 25771, 10, -4 }, { 39945, 10, -4 }, { 2657, 10, -3 }, { 44817, 10, -4 }, { 51916, 10, -4 }, { 25753, 10, -4 }, { 11531, 10, -4 }, { 11354, 10, -4 }, { 26608, 10, -4 }, { 37262, 10, -4 }, { 28079, 10, -4 }, { 21242, 10, -4 }, { -15511, 10, -4 }, { 5082, 10, -3 }, { -18656, 10, -4 }, { -33376, 10, -4 }, { -3464, 10, -3 }, { 8512, 10, -4 }, { -41397, 10, -4 }, { -42143, 10, -4 }, { -58613, 10, -4 }, { -59203, 10, -4 }, { -6622, 10, -3 }, { -66493, 10, -4 }, { -83944, 10, -4 }, { -89183, 10, -4 }, { -83687, 10, -4 } }, y { { 20298, 10, -4 }, { -29822, 10, -4 }, { -2502, 10, -3 }, { 10005, 10, -4 }, { -1736, 10, -4 }, { 22658, 10, -4 }, { 6132, 10, -4 }, { -14625, 10, -4 }, { -6863, 10, -4 }, { -18297, 10, -4 }, { -2711, 10, -4 }, { 8262, 10, -4 }, { 27551, 10, -4 }, { 34394, 10, -4 }, { -14258, 10, -4 }, { 7429, 10, -4 }, { -4215, 10, -4 }, { -15031, 10, -4 }, { -5029, 10, -4 }, { -345, 10, -4 }, { -1954, 10, -4 }, { 2555, 10, -4 }, { 622, 10, -4 }, { 1218, 10, -3 }, { 609, 10, -4 }, { 1402, 10, -3 }, { 5211, 10, -4 }, { -12793, 10, -4 }, { -23338, 10, -4 }, { -9467, 10, -4 }, { -5432, 10, -4 }, { -20776, 10, -4 }, { 36785, 10, -4 }, { 20409, 10, -4 }, { 29515, 10, -4 }, { 36518, 10, -4 }, { 32477, 10, -4 }, { 43501, 10, -4 }, { 15989, 10, -4 }, { -27791, 10, -4 }, { -24063, 10, -4 }, { 861, 10, -4 }, { -15372, 10, -4 }, { -21583, 10, -4 }, { 10174, 10, -4 }, { -6056, 10, -4 }, { 3908, 10, -4 }, { -12461, 10, -4 }, { 13128, 10, -4 }, { -3143, 10, -4 }, { -9916, 10, -4 }, { 3922, 10, -4 }, { 6429, 10, -4 } }, z { { -4115, 10, -4 }, { -5248, 10, -4 }, { 13591, 10, -4 }, { 2707, 10, -4 }, { 9629, 10, -4 }, { 2794, 10, -4 }, { -1156, 10, -3 }, { 8844, 10, -4 }, { -11877, 10, -4 }, { -5422, 10, -4 }, { 4437, 10, -4 }, { -1936, 10, -4 }, { 17076, 10, -4 }, { -4598, 10, -4 }, { 6387, 10, -4 }, { -6765, 10, -4 }, { -4994, 10, -4 }, { 1653, 10, -4 }, { -10067, 10, -4 }, { -27, 10, -4 }, { -5368, 10, -4 }, { 4974, 10, -4 }, { -117, 10, -4 }, { 8543, 10, -4 }, { 20324, 10, -4 }, { -15666, 10, -4 }, { -18332, 10, -4 }, { 14497, 10, -4 }, { 13922, 10, -4 }, { -22229, 10, -4 }, { -6785, 10, -4 }, { -11355, 10, -4 }, { 1678, 10, -3 }, { 22704, 10, -4 }, { 22733, 10, -4 }, { -606, 10, -4 }, { -15353, 10, -4 }, { -3733, 10, -4 }, { -11815, 10, -4 }, { 128, 10, -4 }, { 3341, 10, -4 }, { -19293, 10, -4 }, { -13071, 10, -4 }, { 21779, 10, -4 }, { 2544, 10, -4 }, { 9288, 10, -4 }, { -14562, 10, -4 }, { -7979, 10, -4 }, { 7417, 10, -4 }, { 14252, 10, -4 }, { -2326, 10, -4 }, { 7423, 10, -4 }, { -9237, 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 "0062756B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650851, 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 { 50845, 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 { "10165383 225 17749114413206478534", "10366900 7 17676493800674844673", "10411042 1 18193555554633362378", "10906281 52 18264770038143348528", "11045977 3 18113905979145369707", "11796584 16 16415478289675699679", "12166972 35 17989207023807024953", "12236239 1 18131067143941714199", "12403259 415 17968086530866501021", "12616971 3 18060410331922856773", "12617007 42 18272095976517794686", "12730499 353 18113340821256965787", "13140716 1 18188197827269679723", "13533116 47 18343301483546489001", "13878862 14 18266997571618931341", "14170010 4 18342735226061977056", "14341114 176 18334580144746442529", "15081414 286 18334571391155486933", "15475509 35 15937230245144739033", "15475509 8 17985849050332989759", "16945 1 18335149730239882272", "17980427 26 17485341680951351092", "1813 80 18130515111030444006", "18186145 218 18335689594263877493", "19377110 9 12035726475853687263", "20691752 17 17387392730919130886", "20832881 197 18412266103503101867", "21267235 1 18337111159424386654", "21503847 285 18411981369120993265", "221357 26 18409730625695092165", "22182313 1 17896855751823339269", "23559900 14 18338795740630295492", "2748010 2 18044091491305919906", "3178227 256 18259981552807668635", "335352 9 18335702775824425076", "350125 39 18337108978224702077", "495365 180 18057879328468754608", "633830 44 18338508763779282543", "70251023 43 18125164831974469538", "7364860 26 18270392910511128384", "81228 2 18124323705820950490", "8272917 22 18341049704569233061", "8509985 295 14764341631020834383", "8988823 20 8646772179520088159", "9981440 41 17480000334867112552", "9999458 23 18260265261277999679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 1305, 10, -2 }, { 294, 10, -2 }, { 117, 10, -2 }, { 3633, 10, -2 }, { 111, 10, -2 }, { -16, 10, -2 }, { -105, 10, -2 }, { 154, 10, -2 }, { -505, 10, -2 }, { -45, 10, -2 }, { -75, 10, -2 }, { 7, 10, -2 }, { 25, 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 { 954887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2566, 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, 59, 70, 20, 16, 9, 19, 67, 10, 32, 53, 66, 46, 61, 76, 4, 72, 60, 42, 1, 51, 35, 65, 58, 31, 50, 64, 5, 22, 30, 62, 39, 71, 43, 7, 63, 15, 68, 36, 21, 38, 2, 34, 52, 25, 56, 47, 13, 24, 73, 44, 49, 8, 11, 55, 6, 23, 75, 40, 54, 26, 45, 74, 37, 27, 17, 57, 33, 41, 69, 18, 12, 48, 29, 28, 14, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.28", "11 -0.14", "12 0.08", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.14", "2 -0.68", "3 -0.53", "39 0.15", "40 0.4", "41 0.15", "44 0.45", "5 0.14", "6 0.28" } }, { 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 { 52, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 donor", "3 6 13 14 hydrophobe", "4 19 20 21 22 hydrophobe", "6 1 4 5 6 11 12 rings", "6 11 12 15 16 17 18 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }