PC-Compounds ::= { { id { id cid 445408 }, 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 { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 18 }, aid2 { 11, 12, 9, 25, 10, 26, 13, 29, 15, 17, 11, 14, 15, 15, 17, 28, 10, 11, 19, 12, 20, 21, 13, 22, 23, 24, 16, 27, 17, 18, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 9, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 13, below 22, 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 }, conformers { { x { { -14639, 10, -4 }, { -16704, 10, -4 }, { -37453, 10, -4 }, { -20727, 10, -4 }, { 1104, 10, -3 }, { 44702, 10, -4 }, { 5156, 10, -4 }, { 27729, 10, -4 }, { -16232, 10, -4 }, { -29963, 10, -4 }, { -8926, 10, -4 }, { -26636, 10, -4 }, { -23795, 10, -4 }, { 9686, 10, -4 }, { 14321, 10, -4 }, { 22522, 10, -4 }, { 3276, 10, -3 }, { 27158, 10, -4 }, { -11669, 10, -4 }, { -35862, 10, -4 }, { -10434, 10, -4 }, { -34371, 10, -4 }, { -15474, 10, -4 }, { -32673, 10, -4 }, { -7532, 10, -4 }, { -32878, 10, -4 }, { 2323, 10, -4 }, { 34495, 10, -4 }, { -19074, 10, -4 }, { 32281, 10, -4 }, { 1883, 10, -3 }, { 34095, 10, -4 } }, y { { 4996, 10, -4 }, { -22788, 10, -4 }, { -12732, 10, -4 }, { 31652, 10, -4 }, { -27099, 10, -4 }, { 2903, 10, -4 }, { -4775, 10, -4 }, { -1203, 10, -3 }, { -9142, 10, -4 }, { -3518, 10, -4 }, { -6828, 10, -4 }, { 8525, 10, -4 }, { 2115, 10, -3 }, { 8059, 10, -4 }, { -15478, 10, -4 }, { 11323, 10, -4 }, { 575, 10, -4 }, { 25206, 10, -4 }, { -3527, 10, -4 }, { -1223, 10, -4 }, { -15171, 10, -4 }, { 10522, 10, -4 }, { 19982, 10, -4 }, { 24044, 10, -4 }, { -2588, 10, -3 }, { -14089, 10, -4 }, { 15919, 10, -4 }, { -19581, 10, -4 }, { 39611, 10, -4 }, { 25493, 10, -4 }, { 32306, 10, -4 }, { 28698, 10, -4 } }, z { { -10595, 10, -4 }, { 11982, 10, -4 }, { -2583, 10, -4 }, { -434, 10, -3 }, { -6391, 10, -4 }, { 2649, 10, -4 }, { -2902, 10, -4 }, { -1867, 10, -4 }, { 8356, 10, -4 }, { 5337, 10, -4 }, { -4759, 10, -4 }, { -3365, 10, -4 }, { 4662, 10, -4 }, { -64, 10, -4 }, { -3907, 10, -4 }, { 1884, 10, -4 }, { 977, 10, -4 }, { 4926, 10, -4 }, { 16597, 10, -4 }, { 14248, 10, -4 }, { -11713, 10, -4 }, { -10867, 10, -4 }, { 11644, 10, -4 }, { 10381, 10, -4 }, { 12907, 10, -4 }, { -11047, 10, -4 }, { 586, 10, -4 }, { -2548, 10, -4 }, { 996, 10, -4 }, { 14597, 10, -4 }, { 5365, 10, -4 }, { -2792, 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 "0006CBE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466027, 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 { 60916, 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 { "10366900 7 18335708290156439426", "10608611 8 18411136909356427548", "10967382 1 18123750026116421028", "12251169 10 18260830431666085922", "12403259 226 18342173418480094680", "12403260 363 18339912792561428530", "13140716 1 18193564582115964011", "13294875 104 17467047675617027233", "13380535 76 18409164398381151247", "14026960 21 18266743678235814736", "14648413 74 18268149764386410648", "15219456 202 18339082592373239278", "15309172 13 18270966859321984694", "15375462 6 18339643454983019789", "15442244 35 18124033421143784746", "15775835 57 17845655987610541012", "16945 1 18336562567699408783", "17802600 8 18341889722995034800", "18186145 218 17918281978121523000", "19049666 15 18265059028632104667", "19591789 44 16245486400298481701", "200 152 18130777989046611391", "20510252 161 18409450267568173057", "20528008 55 18261107530113436787", "21501502 16 18337393738228369111", "21524375 3 18058730342000115798", "2334 1 17906737251494325692", "23402539 116 18409721898606545599", "23558518 356 18262524684890568233", "23559900 14 18339637850256530786", "25 1 18122626050402263500", "2748010 2 18195250146357810308", "7364860 26 18270966717672577102", "7832392 63 18054509110312321769", "81228 2 18041575688737623345", "8809292 202 18264213521607357090", "9709674 26 18411705378337783382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32525, 10, -2 }, { 621, 10, -2 }, { 285, 10, -2 }, { 85, 10, -2 }, { 227, 10, -2 }, { 93, 10, -2 }, { 6, 10, -2 }, { 1, 10, 0 }, { 57, 10, -2 }, { -46, 10, -2 }, { 3, 10, -2 }, { -32, 10, -2 }, { -13, 10, -2 }, { 74, 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 { 684291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1837, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 9, 8, 13, 7, 12, 4, 11, 10, 3, 14, 5, 6, 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 { "23", "1 -0.56", "10 0.28", "11 0.58", "12 0.28", "13 0.28", "14 -0.04", "15 0.69", "16 -0.12", "17 0.62", "18 0.14", "2 -0.68", "25 0.4", "26 0.4", "27 0.15", "28 0.37", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.57", "7 -0.47", "8 -0.49", "9 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 { 3, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 9 10 11 12 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }