PC-Compounds ::= { { id { id cid 70503394 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 39, 10, 4, 5, 7, 18, 6, 9, 19, 8, 10, 20, 11, 21, 22, 23, 24, 25, 12, 26, 27, 13, 14, 28, 29, 30, 31, 32, 33, 15, 34, 16, 35, 17, 36, 17, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 8, bottom 10, below 20, 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 }, conformers { { x { { -45104, 10, -4 }, { -32497, 10, -4 }, { -805, 10, -3 }, { 3324, 10, -4 }, { -22237, 10, -4 }, { 3388, 10, -4 }, { -7528, 10, -4 }, { -23893, 10, -4 }, { 16757, 10, -4 }, { -33653, 10, -4 }, { 13922, 10, -4 }, { -21745, 10, -4 }, { 19925, 10, -4 }, { 25844, 10, -4 }, { 32181, 10, -4 }, { 38099, 10, -4 }, { 41267, 10, -4 }, { -646, 10, -3 }, { 1467, 10, -4 }, { -24072, 10, -4 }, { -6395, 10, -4 }, { 4953, 10, -4 }, { -10502, 10, -4 }, { 2466, 10, -4 }, { -14292, 10, -4 }, { -17477, 10, -4 }, { -34135, 10, -4 }, { 24159, 10, -4 }, { 12589, 10, -4 }, { 12873, 10, -4 }, { -23348, 10, -4 }, { -11567, 10, -4 }, { -28733, 10, -4 }, { 12952, 10, -4 }, { 23647, 10, -4 }, { 34647, 10, -4 }, { 45153, 10, -4 }, { 50804, 10, -4 }, { -5211, 10, -3 } }, y { { -3167, 10, -4 }, { 15062, 10, -4 }, { -6, 10, -3 }, { -7073, 10, -4 }, { -287, 10, -3 }, { -22458, 10, -4 }, { -3903, 10, -4 }, { -468, 10, -4 }, { -195, 10, -4 }, { 4018, 10, -4 }, { -29391, 10, -4 }, { 1384, 10, -3 }, { 11557, 10, -4 }, { -5674, 10, -4 }, { 17832, 10, -4 }, { 598, 10, -4 }, { 12352, 10, -4 }, { 10802, 10, -4 }, { -5337, 10, -4 }, { -13596, 10, -4 }, { -26462, 10, -4 }, { -25389, 10, -4 }, { -14311, 10, -4 }, { -2479, 10, -4 }, { 2351, 10, -4 }, { -7235, 10, -4 }, { -3281, 10, -4 }, { -27252, 10, -4 }, { -40246, 10, -4 }, { -26528, 10, -4 }, { 14484, 10, -4 }, { 17237, 10, -4 }, { 20736, 10, -4 }, { 15936, 10, -4 }, { -14652, 10, -4 }, { 26984, 10, -4 }, { -3632, 10, -4 }, { 17243, 10, -4 }, { 1566, 10, -4 } }, z { { -6856, 10, -4 }, { -11375, 10, -4 }, { -4661, 10, -4 }, { 3656, 10, -4 }, { 1234, 10, -4 }, { 1905, 10, -4 }, { -19556, 10, -4 }, { 16398, 10, -4 }, { 1204, 10, -4 }, { -6165, 10, -4 }, { 10494, 10, -4 }, { 21147, 10, -4 }, { 8016, 10, -4 }, { -7849, 10, -4 }, { 5775, 10, -4 }, { -10089, 10, -4 }, { -3277, 10, -4 }, { -4187, 10, -4 }, { 14315, 10, -4 }, { -367, 10, -4 }, { 4793, 10, -4 }, { -8528, 10, -4 }, { -21174, 10, -4 }, { -23754, 10, -4 }, { -25469, 10, -4 }, { 22129, 10, -4 }, { 19214, 10, -4 }, { 736, 10, -3 }, { 9875, 10, -4 }, { 21011, 10, -4 }, { 31957, 10, -4 }, { 19065, 10, -4 }, { 16321, 10, -4 }, { 151, 10, -2 }, { -13533, 10, -4 }, { 11078, 10, -4 }, { -17182, 10, -4 }, { -5033, 10, -4 }, { -11828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433CBE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412808, 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 { 40699, 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 { "10498660 4 18335695022981915557", "11132069 177 17022902362953059119", "12119455 92 17894620483232949246", "12251169 10 13479123605978493692", "12363563 72 11095893670019951060", "12382932 28 14562532877275695953", "12491281 212 17560816445400351464", "12633257 1 14634858769478525676", "12707595 3 11672063021445101618", "12730499 353 18334017168696286931", "13009979 54 16771557148881559670", "13764800 53 17676210151880660229", "14115302 16 15051732036170765428", "14250199 8 17775004638917191240", "14251751 93 17202500904392095449", "14787075 74 17911234241599888603", "15219456 202 17604438392116244467", "15309172 13 18187654638608135730", "15375358 24 16950283996821455967", "15775835 57 18409161130048039886", "15852999 172 17748829609466797587", "16752209 62 16558176095921132301", "16945 1 17918001572264783830", "1813 80 17696472875982038742", "18186145 218 18341345443617565172", "18219364 16 18335148630016228240", "19422 9 17703800180023689670", "19765921 60 18127668608263974466", "19862831 5 17917707989738336029", "201361 129 18196390133889324402", "20361792 2 9799698094968475986", "20510252 161 18051133897536179210", "20645477 56 18042406997149194828", "20645477 70 18339921511398209598", "21296965 67 10087650303099704118", "21524375 3 18413389864885567622", "22926399 37 18201718479186549961", "231179 274 18411133636955312620", "23402539 116 16486979483442952536", "23402655 69 17846782914199567020", "23559900 14 15719674247586315402", "23598291 2 17915468189910282210", "25 1 18271258170227243494", "3082319 5 16630532838256708528", "4028521 119 18202280333475015216", "474 4 18200308969736068080", "495365 180 18043512950621071127", "633830 44 18200053766815473808", "7364860 26 18191014621678738458", "7615 1 17986387789677141467", "81228 2 17612598130373962914", "90316 7 15068613894453278719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 714, 10, -2 }, { 21, 10, -1 }, { 163, 10, -2 }, { 62, 10, -2 }, { 122, 10, -2 }, { 14, 10, -2 }, { -317, 10, -2 }, { -16, 10, -1 }, { -113, 10, -2 }, { 96, 10, -2 }, { 106, 10, -2 }, { -15, 10, -2 }, { -21, 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 { 676297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 43, 38, 78, 81, 72, 64, 57, 74, 45, 22, 65, 83, 23, 15, 12, 9, 44, 59, 47, 51, 4, 75, 14, 49, 37, 71, 8, 36, 70, 3, 82, 25, 29, 63, 69, 79, 52, 33, 13, 77, 61, 31, 17, 39, 20, 60, 19, 54, 56, 16, 66, 42, 50, 24, 2, 73, 18, 58, 62, 68, 48, 11, 76, 67, 35, 7, 21, 40, 80, 27, 30, 55, 26, 10, 5, 6, 46, 34, 41, 28, 32 } } } } }, 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 -0.65", "10 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 0.14", "5 0.06", "9 -0.14" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 10 anion", "5 3 4 5 6 8 hydrophobe", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }