PC-Compound ::= { id { id cid 5393979 }, 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 }, element { o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 19, 5, 5, 7, 15, 24, 20, 7, 8, 10, 9, 11, 12, 14, 23, 16, 25, 14, 26, 17, 27, 15, 18, 19, 28, 29, 17, 30, 31, 20, 32, 21, 22, 22, 33, 34 }, order { double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 18, lbottom 19, right 15, rtop 4, rbottom 29, parity same, 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 }, conformers { { x { { 24715, 10, -4 }, { 5265, 10, -3 }, { 33537, 10, -4 }, { -4541, 10, -4 }, { 41352, 10, -4 }, { -28198, 10, -4 }, { -18339, 10, -4 }, { -41844, 10, -4 }, { -21882, 10, -4 }, { -24815, 10, -4 }, { -45229, 10, -4 }, { -51703, 10, -4 }, { 18627, 10, -4 }, { -35301, 10, -4 }, { 5598, 10, -4 }, { -34743, 10, -4 }, { -48162, 10, -4 }, { 2382, 10, -3 }, { 28225, 10, -4 }, { 36998, 10, -4 }, { 42669, 10, -4 }, { 46568, 10, -4 }, { -14509, 10, -4 }, { -224, 10, -3 }, { -14521, 10, -4 }, { -55655, 10, -4 }, { -62255, 10, -4 }, { -38062, 10, -4 }, { 2427, 10, -4 }, { -31998, 10, -4 }, { -55886, 10, -4 }, { 16861, 10, -4 }, { 49808, 10, -4 }, { 5712, 10, -3 } }, y { { 31178, 10, -4 }, { -21225, 10, -4 }, { -29147, 10, -4 }, { 3344, 10, -4 }, { -19901, 10, -4 }, { -3085, 10, -4 }, { 6503, 10, -4 }, { 602, 10, -4 }, { 19539, 10, -4 }, { -16251, 10, -4 }, { 13767, 10, -4 }, { -8984, 10, -4 }, { 8709, 10, -4 }, { 23163, 10, -4 }, { 1159, 10, -3 }, { -25645, 10, -4 }, { -22019, 10, -4 }, { -4563, 10, -4 }, { 19693, 10, -4 }, { -6673, 10, -4 }, { 15967, 10, -4 }, { 3437, 10, -4 }, { 27097, 10, -4 }, { -635, 10, -3 }, { -19619, 10, -4 }, { 16818, 10, -4 }, { -6371, 10, -4 }, { 33293, 10, -4 }, { 21661, 10, -4 }, { -35789, 10, -4 }, { -29335, 10, -4 }, { -12388, 10, -4 }, { 23677, 10, -4 }, { 968, 10, -4 } }, z { { -734, 10, -3 }, { 8562, 10, -4 }, { 101, 10, -3 }, { 236, 10, -3 }, { 3649, 10, -4 }, { 66, 10, -4 }, { 2916, 10, -4 }, { 768, 10, -4 }, { 6404, 10, -4 }, { -3464, 10, -4 }, { 4301, 10, -4 }, { -2079, 10, -4 }, { -1214, 10, -4 }, { 7098, 10, -4 }, { -663, 10, -4 }, { -6263, 10, -4 }, { -5573, 10, -4 }, { 1567, 10, -4 }, { -4865, 10, -4 }, { 795, 10, -4 }, { -5378, 10, -4 }, { -2658, 10, -4 }, { 8956, 10, -4 }, { 4053, 10, -4 }, { -4276, 10, -4 }, { 4921, 10, -4 }, { -1602, 10, -4 }, { 9885, 10, -4 }, { -3165, 10, -4 }, { -9009, 10, -4 }, { -7759, 10, -4 }, { 4382, 10, -4 }, { -8039, 10, -4 }, { -3204, 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 "00524E3B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789632, 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 { 45776, 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 { "10595046 47 18338800129601711725", "10616163 171 18342744060794166575", "10622 236 18269254881132144623", "10759866 29 18338804544891155548", "11405975 8 18413392020837961177", "12107183 9 18051134696315602897", "12236239 1 18333452041247232945", "12633257 1 18339929199241573421", "13167823 11 18411420626374443655", "13533116 47 18410574028459911195", "14341114 176 18413113848479727452", "14347332 77 18411695513493808087", "14420673 8 18125727781410932830", "14576447 43 18410294752743917532", "15099037 8 18411417319318243057", "15196674 1 18411418405876539955", "15250474 111 18412539929180429871", "15442244 35 18410295774540120824", "17492 89 18411140255252495855", "17818456 19 18198912404784234009", "17857418 61 18411976970589081387", "1813 80 17313391101676171892", "18681886 176 18202004378338232580", "19141452 34 18266741285754576921", "20281475 54 18411134740429578584", "20645477 70 18187643626449190682", "21054139 6 18266461091279215204", "21065198 48 18411984667265603268", "21267235 1 18339934813053869023", "22393880 68 18342749532920085988", "23559900 14 18270953656882901337", "23622692 118 18413100671472746534", "239999 70 18059584645771779852", "3004659 81 18409449172341079726", "312423 11 18335711558631793837", "338550 245 18410576180128114198", "4073 2 18115031934047750802", "4214541 1 18412265034404599573", "4280585 95 17767985142491330878", "5104073 3 18343867723070313473", "5309563 4 17329997309470369067", "53777708 50 18411707616142332201", "559249 180 18337668599414529395", "573450 72 18342174445104028489", "633830 44 17168150022257358497", "67856867 119 18339076103094789288", "6823239 73 17845390864139063366", "9709674 26 18334864947378809091", "9981440 41 17614846640068977168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1272, 10, -2 }, { 325, 10, -2 }, { 78, 10, -2 }, { 225, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 445, 10, -2 }, { 8, 10, -2 }, { 54, 10, -2 }, { 5, 10, -2 }, { 7, 10, -2 }, { -5, 10, -2 }, { -228, 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 { 940343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 226, 10, 0 } } } } }, 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 { 2, 14, 9, 13, 1, 10, 8, 11, 12, 5, 6, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.01", "14 -0.15", "15 -0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.52", "20 0.2", "21 -0.14", "22 -0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.6", "5 0.84", "7 0.1", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 18 19 20 21 22 rings", "6 6 7 8 9 11 14 rings", "6 6 8 10 12 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }