PC-Compounds ::= { { id { id cid 11460087 }, 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 { cl, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 6, 11, 10, 32, 10, 6, 7, 20, 21, 10, 22, 8, 9, 12, 23, 13, 24, 15, 16, 14, 25, 14, 26, 27, 17, 28, 18, 29, 19, 30, 19, 31 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 10, 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 { { -48376, 10, -4 }, { -2418, 10, -4 }, { 15871, 10, -4 }, { 929, 10, -4 }, { 20906, 10, -4 }, { 7265, 10, -4 }, { 2236, 10, -3 }, { 27606, 10, -4 }, { 18477, 10, -4 }, { 7522, 10, -4 }, { -13151, 10, -4 }, { 2897, 10, -3 }, { 19839, 10, -4 }, { 25087, 10, -4 }, { -21571, 10, -4 }, { -15503, 10, -4 }, { -32486, 10, -4 }, { -26419, 10, -4 }, { -34909, 10, -4 }, { 22391, 10, -4 }, { 29079, 10, -4 }, { 4579, 10, -4 }, { 30646, 10, -4 }, { 14563, 10, -4 }, { 3305, 10, -3 }, { 16851, 10, -4 }, { 26154, 10, -4 }, { -19864, 10, -4 }, { -9121, 10, -4 }, { -3903, 10, -3 }, { -28214, 10, -4 }, { 15948, 10, -4 } }, y { { 19447, 10, -4 }, { -12378, 10, -4 }, { -35096, 10, -4 }, { -38525, 10, -4 }, { -1025, 10, -3 }, { -15753, 10, -4 }, { 4352, 10, -4 }, { 8725, 10, -4 }, { 13633, 10, -4 }, { -30862, 10, -4 }, { -496, 10, -3 }, { 2238, 10, -3 }, { 27288, 10, -4 }, { 31661, 10, -4 }, { -9981, 10, -4 }, { 7528, 10, -4 }, { -2418, 10, -4 }, { 15091, 10, -4 }, { 10119, 10, -4 }, { -12157, 10, -4 }, { -15566, 10, -4 }, { -118, 10, -2 }, { 1595, 10, -4 }, { 10358, 10, -4 }, { 25787, 10, -4 }, { 34513, 10, -4 }, { 42293, 10, -4 }, { -19767, 10, -4 }, { 11392, 10, -4 }, { -6429, 10, -4 }, { 24819, 10, -4 }, { -44875, 10, -4 } }, z { { -8319, 10, -4 }, { 9641, 10, -4 }, { -11216, 10, -4 }, { 5525, 10, -4 }, { 425, 10, -3 }, { -217, 10, -4 }, { 1573, 10, -4 }, { -10589, 10, -4 }, { 11234, 10, -4 }, { -1377, 10, -4 }, { 546, 10, -3 }, { -1309, 10, -3 }, { 8733, 10, -4 }, { -343, 10, -3 }, { -4398, 10, -4 }, { 11104, 10, -4 }, { -8667, 10, -4 }, { 6834, 10, -4 }, { -3051, 10, -4 }, { 14967, 10, -4 }, { -793, 10, -4 }, { -10113, 10, -4 }, { -18207, 10, -4 }, { 20825, 10, -4 }, { -22562, 10, -4 }, { 16271, 10, -4 }, { -5373, 10, -4 }, { -8792, 10, -4 }, { 18978, 10, -4 }, { -16364, 10, -4 }, { 11339, 10, -4 }, { -11989, 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 "00AEDDF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 517047, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30513, 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 { "10165383 225 17832470635606898236", "104564 63 16754387007650337330", "10498660 4 17616252928224817244", "10871710 139 16819409428040930540", "11370993 70 18339069514266726061", "11477941 20 16610281243076498460", "11640471 11 17534888981975808584", "12173636 292 18193832867590974125", "12788726 201 17395003700851972818", "14178000 15 17906729202831146927", "14250199 8 18339080368023122669", "15210252 30 17609514721791152980", "17134986 127 18408887368837977908", "17980427 23 17979033233450065115", "18186145 218 18272376424707560825", "21304303 282 17552312929713458748", "21524375 3 18261390113149395074", "22289505 5 17902784172454275005", "2255824 54 18266178327396110123", "22907989 373 17686630446936193445", "23419403 2 16959915675852699682", "23557571 272 17260759958662263408", "23558518 356 18191010391057214210", "23559900 14 18268136562364136435", "23598291 2 17699294261356579019", "238 59 18412269436471401067", "2748010 2 18266469882486439344", "3060560 45 18412540985973856758", "350125 39 18264782123722403018", "474 4 18335136462716587793", "5262128 65 17130728212720431648", "7364860 26 18198336269381063603", "7808743 9 17830457545928984700", "7832392 63 17909269083444872073", "81228 2 17186169102486752882", "84936 182 18413103948728199553", "9981440 41 18265883838398922433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37527, 10, -2 }, { 642, 10, -2 }, { 432, 10, -2 }, { 119, 10, -2 }, { 635, 10, -2 }, { 326, 10, -2 }, { -5, 10, -2 }, { -585, 10, -2 }, { -209, 10, -2 }, { -272, 10, -2 }, { -45, 10, -2 }, { -25, 10, -2 }, { -31, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 789304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 211, 10, 0 } } } } }, 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, 15, 8, 20, 24, 17, 7, 27, 21, 4, 18, 14, 12, 10, 23, 9, 16, 13, 25, 2, 22, 5, 11, 6, 26, 19, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.66", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "5 0.14", "6 0.34", "7 -0.14", "8 -0.15", "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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 10 anion", "6 11 15 16 17 18 19 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }