PC-Compounds ::= { { id { id cid 56593025 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 8, 9, 10, 4, 5, 10, 11, 13, 7, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 12, 13, 14, 15, 27, 16, 28, 17, 29, 18, 30, 18, 31, 32 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { 29485, 10, -4 }, { 28275, 10, -4 }, { 9065, 10, -4 }, { 337, 10, -4 }, { 3569, 10, -4 }, { 44884, 10, -4 }, { 3318, 10, -3 }, { 42753, 10, -4 }, { 21793, 10, -4 }, { 22995, 10, -4 }, { -11441, 10, -4 }, { -23848, 10, -4 }, { -9486, 10, -4 }, { -3517, 10, -3 }, { -24578, 10, -4 }, { -47224, 10, -4 }, { -36632, 10, -4 }, { -47956, 10, -4 }, { 44125, 10, -4 }, { 546, 10, -2 }, { 35317, 10, -4 }, { 30941, 10, -4 }, { 47057, 10, -4 }, { 46916, 10, -4 }, { 1466, 10, -3 }, { 16758, 10, -4 }, { -16593, 10, -4 }, { -34882, 10, -4 }, { -15937, 10, -4 }, { -56038, 10, -4 }, { -37209, 10, -4 }, { -5734, 10, -3 } }, y { { 21361, 10, -4 }, { -1854, 10, -4 }, { 12084, 10, -4 }, { 1799, 10, -4 }, { 2451, 10, -3 }, { -18085, 10, -4 }, { -24915, 10, -4 }, { -3484, 10, -4 }, { -14999, 10, -4 }, { 1095, 10, -3 }, { 8016, 10, -4 }, { 804, 10, -4 }, { 21784, 10, -4 }, { 6823, 10, -4 }, { -12213, 10, -4 }, { -175, 10, -4 }, { -19212, 10, -4 }, { -13194, 10, -4 }, { -1944, 10, -3 }, { -21873, 10, -4 }, { -26054, 10, -4 }, { -34793, 10, -4 }, { 3395, 10, -4 }, { -1152, 10, -4 }, { -15668, 10, -4 }, { -16658, 10, -4 }, { 29884, 10, -4 }, { 16923, 10, -4 }, { -17136, 10, -4 }, { 4501, 10, -4 }, { -29344, 10, -4 }, { -18644, 10, -4 } }, z { { -701, 10, -4 }, { 505, 10, -4 }, { -1052, 10, -4 }, { -85, 10, -4 }, { -1992, 10, -4 }, { 4914, 10, -4 }, { -197, 10, -3 }, { 1296, 10, -4 }, { 63, 10, -4 }, { -449, 10, -4 }, { -728, 10, -4 }, { -187, 10, -4 }, { -1886, 10, -4 }, { 5303, 10, -4 }, { -5142, 10, -4 }, { 5838, 10, -4 }, { -4608, 10, -4 }, { 882, 10, -4 }, { 1577, 10, -3 }, { 1634, 10, -4 }, { -12668, 10, -4 }, { 2148, 10, -4 }, { 8638, 10, -4 }, { -8571, 10, -4 }, { -8189, 10, -4 }, { 9645, 10, -4 }, { -2652, 10, -4 }, { 9318, 10, -4 }, { -954, 10, -3 }, { 10129, 10, -4 }, { -848, 10, -3 }, { 1298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8A8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 454693, 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 { 30509, 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 { "10062212 137 18130786793872213711", "10616163 171 18124881410918391255", "10618630 7 18408886209175481580", "11806522 49 18334857199869411726", "12107183 9 18126013659013484833", "12553582 1 18411412891354894374", "12596599 1 17987817240392396043", "12596602 18 17131835407975739122", "13167823 11 18341896320244058443", "13533116 47 18271523225728825331", "13551218 46 18412831283315053307", "14178342 30 18124024634089031952", "14252887 29 18335420205140794440", "14790565 3 17833273399618795804", "15196674 1 18410855464507733003", "15352361 1 18410011009502494842", "15375462 189 18201718504560487417", "15442244 35 18412548704162287593", "15536298 74 18342175600175833435", "15885798 251 18408605833789695305", "17492 89 18267022945921790211", "1813 80 17676491639694579541", "18186145 218 17168140161207099465", "19141452 34 18342176631542971307", "19422 9 18412830204787255353", "20261772 1 18060413616935106454", "20281475 54 18411138047644151773", "20291156 8 18410009914238088762", "20374829 77 18261670385387589219", "20645477 70 18261106417484610171", "21250096 35 18413106164920443395", "21267235 1 18411146839574146891", "21673915 165 18413106152104418682", "221490 88 18262243346851943755", "2255824 54 18048037659833886261", "22620623 9 17023449860025587205", "22646028 28 18411136943826974675", "23463225 33 18413110575983634407", "235170 7 15719393918996795670", "23559900 14 18411693309574672744", "2871803 45 18259980453190434754", "3004659 81 18186238411907982454", "335352 9 18338517426907816029", "33824 294 18337952410932544336", "3421961 26 18411417336572056304", "4214541 1 18411419471360758289", "4283 87 18409438198341481531", "4416823 128 18410011005360073132", "5104073 3 18343026627098428131", "633830 44 17167863080161624825", "7064713 232 17632294562403743391", "76465 3 18261385603655449354", "83771 10 18408322172468831212", "9709674 26 18261958573662168115", "9981440 41 17257928720484488561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34464, 10, -2 }, { 999, 10, -2 }, { 266, 10, -2 }, { 68, 10, -2 }, { 118, 10, -2 }, { 3, 10, -1 }, { -2, 10, -2 }, { -589, 10, -2 }, { -13, 10, -1 }, { -133, 10, -2 }, { 26, 10, -2 }, { 19, 10, -2 }, { -8, 10, -2 }, { -47, 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 { 746025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 5, 12, 8, 3, 9, 14, 4, 15, 6, 11, 10, 2, 7, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.64", "11 0.23", "12 0.05", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.66", "27 0.15", "28 0.15", "29 0.15", "3 0.83", "30 0.15", "31 0.15", "32 0.15", "4 -0.71", "5 -0.71", "8 0.3", "9 0.3" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 6 7 8 9 rings", "5 3 4 5 11 13 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }