PC-Compounds ::= { { id { id cid 5917798 }, 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, 54 }, element { s, o, o, o, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 2, 3, 12, 14, 21, 25, 11, 21, 39, 18, 19, 20, 20, 26, 25, 26, 28, 29, 12, 13, 32, 33, 34, 14, 35, 36, 37, 38, 16, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 48, 49, 22, 23, 24, 25, 24, 29, 50, 27, 30, 51, 31, 52, 31, 53, 54 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, triple, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 13, below 32, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 29, right 24, rtop 50, rbottom 22, parity opposite, type planar } }, 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, 54 }, conformers { { x { { -62011, 10, -4 }, { -76483, 10, -4 }, { -54601, 10, -4 }, { -21635, 10, -4 }, { 17778, 10, -4 }, { -32879, 10, -4 }, { 16438, 10, -4 }, { 35413, 10, -4 }, { 36253, 10, -4 }, { -8478, 10, -4 }, { -46108, 10, -4 }, { -55689, 10, -4 }, { -52307, 10, -4 }, { -56326, 10, -4 }, { 14146, 10, -4 }, { 18845, 10, -4 }, { 17349, 10, -4 }, { 13218, 10, -4 }, { 11754, 10, -4 }, { 22534, 10, -4 }, { -21477, 10, -4 }, { 16178, 10, -4 }, { -8587, 10, -4 }, { 2688, 10, -4 }, { 23342, 10, -4 }, { 41673, 10, -4 }, { 55571, 10, -4 }, { 43634, 10, -4 }, { -8492, 10, -4 }, { 62185, 10, -4 }, { 56075, 10, -4 }, { -45315, 10, -4 }, { -50948, 10, -4 }, { -6425, 10, -3 }, { -45499, 10, -4 }, { -6127, 10, -3 }, { -47721, 10, -4 }, { -64305, 10, -4 }, { -3221, 10, -3 }, { 18954, 10, -4 }, { 333, 10, -3 }, { 15794, 10, -4 }, { 29811, 10, -4 }, { 28235, 10, -4 }, { 13243, 10, -4 }, { 2326, 10, -4 }, { 17306, 10, -4 }, { 788, 10, -4 }, { 14947, 10, -4 }, { 2399, 10, -4 }, { 60022, 10, -4 }, { 38938, 10, -4 }, { 72277, 10, -4 }, { 61719, 10, -4 } }, y { { -6902, 10, -4 }, { -7118, 10, -4 }, { -10915, 10, -4 }, { -1203, 10, -4 }, { -26142, 10, -4 }, { -6796, 10, -4 }, { 19743, 10, -4 }, { 6586, 10, -4 }, { -16376, 10, -4 }, { -11358, 10, -4 }, { -6264, 10, -4 }, { -15874, 10, -4 }, { 7678, 10, -4 }, { 9245, 10, -4 }, { 48383, 10, -4 }, { 40126, 10, -4 }, { 41236, 10, -4 }, { 25933, 10, -4 }, { 27024, 10, -4 }, { 7566, 10, -4 }, { -4164, 10, -4 }, { -312, 10, -3 }, { -518, 10, -3 }, { -2731, 10, -4 }, { -16344, 10, -4 }, { -4734, 10, -4 }, { -5539, 10, -4 }, { -28169, 10, -4 }, { -8592, 10, -4 }, { -17149, 10, -4 }, { -28851, 10, -4 }, { -8958, 10, -4 }, { -25123, 10, -4 }, { -18184, 10, -4 }, { 15679, 10, -4 }, { 8318, 10, -4 }, { 11902, 10, -4 }, { 16573, 10, -4 }, { -8756, 10, -4 }, { 58226, 10, -4 }, { 50055, 10, -4 }, { 4501, 10, -3 }, { 39709, 10, -4 }, { 40884, 10, -4 }, { 46908, 10, -4 }, { 26134, 10, -4 }, { 20112, 10, -4 }, { 2732, 10, -3 }, { 22137, 10, -4 }, { -526, 10, -4 }, { 3391, 10, -4 }, { -36951, 10, -4 }, { -17975, 10, -4 }, { -38098, 10, -4 } }, z { { -10393, 10, -4 }, { -9915, 10, -4 }, { -22171, 10, -4 }, { 24404, 10, -4 }, { 11885, 10, -4 }, { 5031, 10, -4 }, { -193, 10, -4 }, { -4223, 10, -4 }, { 1677, 10, -4 }, { -2043, 10, -3 }, { 10798, 10, -4 }, { 3741, 10, -4 }, { 9336, 10, -4 }, { -5308, 10, -4 }, { -1597, 10, -4 }, { -13559, 10, -4 }, { 11518, 10, -4 }, { -13061, 10, -4 }, { 11611, 10, -4 }, { 706, 10, -4 }, { 12466, 10, -4 }, { 6197, 10, -4 }, { 4703, 10, -4 }, { 11525, 10, -4 }, { 6913, 10, -4 }, { -368, 10, -3 }, { -9096, 10, -4 }, { 1888, 10, -4 }, { -9158, 10, -4 }, { -8636, 10, -4 }, { -2983, 10, -4 }, { 2139, 10, -3 }, { 372, 10, -4 }, { 10158, 10, -4 }, { 12416, 10, -4 }, { 15631, 10, -4 }, { -11517, 10, -4 }, { -6675, 10, -4 }, { -4904, 10, -4 }, { -1747, 10, -4 }, { -2316, 10, -4 }, { -22878, 10, -4 }, { -1356, 10, -3 }, { 12854, 10, -4 }, { 19945, 10, -4 }, { -14346, 10, -4 }, { -2141, 10, -3 }, { 11647, 10, -4 }, { 20896, 10, -4 }, { 22181, 10, -4 }, { -13323, 10, -4 }, { 6179, 10, -4 }, { -12507, 10, -4 }, { -2764, 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 "005A4C6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824101, 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 { 55871, 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 { "10673678 19 17242478215945256972", "10763959 59 18408319995500979277", "11115154 58 18338802204524752609", "11331351 85 17915756270488964481", "11386260 185 18334844053238802869", "12166972 35 18131348618248557665", "12236239 1 18060424590502584122", "12342043 65 17316517112361241363", "12516196 113 18410296878615754498", "12616971 3 17988656228737398259", "12788726 201 17972035834482625552", "13004483 165 18339923706690499746", "13540713 4 17751934750768294075", "13583140 156 18334862757689488011", "13590594 115 18410858720167316177", "13726171 33 13912874269047560639", "13782708 43 17530976816250836291", "13911987 19 17970090940622393862", "14068700 675 18060136505312528049", "14294032 229 17058394500394857433", "14347329 18 16153695480646122301", "146900 427 8286198340406917871", "15021287 119 18343579646887149935", "15183329 4 18187646869181589603", "15320294 125 17060327514555382983", "15439362 3 18193557989642520280", "15849732 13 17989204837199133542", "16988056 13 18261672670337350828", "16994733 274 14418147243999787630", "17349148 13 17489595567111349147", "17980427 23 17987816111126941809", "1813 80 18271261430186536286", "18222031 100 18342737386541686778", "18681886 176 18272365378004417443", "20775438 99 17979894319012323975", "21033648 29 17168421675429619449", "2132832 1 18131639971534375353", "21623969 137 11239997862890066255", "21709351 56 18342454833960259359", "21792961 116 17677052335682031742", "221357 26 18260265222406795317", "23559900 14 18261393386188833539", "24771293 8 18342457054553674384", "249057 3 18341329990810758249", "283562 15 18117568327881423330", "340366 18 18201720690625235423", "4015057 19 18335430101119750795", "4258327 124 11454730298279338730", "437815 12 18335706009417853750", "44317340 157 18266459987852324097", "5219985 9 18339080393956489346", "5758199 1 8574421024314601558", "5912855 24 17767962400708057167", "6004065 56 18410856598890821938", "6086070 43 18113615716132815435", "6823239 73 16370727079735017701", "7471813 234 18201725054396599097", "77296 10 18265052621290206359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59343, 10, -2 }, { 1531, 10, -2 }, { 449, 10, -2 }, { 162, 10, -2 }, { 1897, 10, -2 }, { 7, 10, 0 }, { 13, 10, -2 }, { -118, 10, -1 }, { 527, 10, -2 }, { -671, 10, -2 }, { 15, 10, -2 }, { 142, 10, -2 }, { 9, 10, -2 }, { -45, 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 { 1259827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3305, 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 { 1, 55, 36, 29, 20, 44, 2, 12, 30, 26, 23, 10, 39, 60, 28, 47, 7, 18, 27, 53, 22, 32, 24, 25, 37, 64, 6, 16, 41, 15, 57, 40, 21, 14, 8, 33, 62, 58, 34, 17, 38, 3, 11, 42, 9, 4, 19, 13, 54, 46, 45, 63, 59, 50, 51, 5, 43, 52, 35, 31, 61, 48, 56, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.09", "10 -0.56", "11 0.3", "12 0.11", "14 0.11", "18 0.37", "19 0.37", "2 -0.65", "20 0.27", "21 0.62", "22 0.01", "23 0.08", "24 -0.15", "25 0.62", "26 0.5", "27 -0.14", "28 -0.04", "29 0.49", "3 -0.65", "30 -0.15", "31 -0.15", "39 0.37", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 -0.84", "8 -0.62", "9 -0.23" } }, { 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 { 7, 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "5 1 11 12 13 14 rings", "6 7 15 16 17 18 19 rings", "6 8 9 20 22 25 26 rings", "6 9 26 27 28 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }