PC-Compounds ::= { { id { id cid 70052076 }, 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 }, element { s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12 }, aid2 { 6, 8, 10, 12, 11, 22, 10, 6, 7, 17, 9, 13, 8, 10, 14, 15, 16, 11, 18, 19, 20, 21, 23, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 10, below 14, 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 }, conformers { { x { { -7894, 10, -4 }, { 31979, 10, -4 }, { -44873, 10, -4 }, { 17781, 10, -4 }, { -3787, 10, -4 }, { -14232, 10, -4 }, { 903, 10, -3 }, { 8841, 10, -4 }, { -27138, 10, -4 }, { 19823, 10, -4 }, { -3281, 10, -3 }, { 4328, 10, -3 }, { -16051, 10, -4 }, { 10457, 10, -4 }, { 10515, 10, -4 }, { 16253, 10, -4 }, { -4799, 10, -4 }, { -34695, 10, -4 }, { -25596, 10, -4 }, { -35043, 10, -4 }, { -25952, 10, -4 }, { -48316, 10, -4 }, { 52321, 10, -4 }, { 43675, 10, -4 }, { 42829, 10, -4 } }, y { { 23005, 10, -4 }, { 583, 10, -4 }, { -12742, 10, -4 }, { -16722, 10, -4 }, { -2874, 10, -4 }, { 7321, 10, -4 }, { 411, 10, -3 }, { 16516, 10, -4 }, { 3265, 10, -4 }, { -5379, 10, -4 }, { -9637, 10, -4 }, { -7446, 10, -4 }, { 8876, 10, -4 }, { 6649, 10, -4 }, { 14178, 10, -4 }, { 23913, 10, -4 }, { -10228, 10, -4 }, { 1117, 10, -3 }, { 2006, 10, -4 }, { -8554, 10, -4 }, { -18051, 10, -4 }, { -20969, 10, -4 }, { -155, 10, -3 }, { -1641, 10, -3 }, { -10143, 10, -4 } }, z { { 2169, 10, -4 }, { -2024, 10, -4 }, { 3528, 10, -4 }, { 3686, 10, -4 }, { -2792, 10, -4 }, { -4583, 10, -4 }, { -4494, 10, -4 }, { 4318, 10, -4 }, { 2393, 10, -4 }, { -423, 10, -4 }, { -3306, 10, -4 }, { 1527, 10, -4 }, { -15283, 10, -4 }, { -15084, 10, -4 }, { 14887, 10, -4 }, { 1154, 10, -4 }, { -9776, 10, -4 }, { 1385, 10, -4 }, { 13199, 10, -4 }, { -13969, 10, -4 }, { -1942, 10, -4 }, { -348, 10, -4 }, { -211, 10, -4 }, { -4735, 10, -4 }, { 12121, 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 "042CE8EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 142302, 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 { 30446, 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 { "108231 29 18413387648608440704", "11769659 78 18187359887708190906", "11806522 49 18336546109263151398", "12032990 46 18341897364005403646", "12251169 10 17988646319905013103", "12932764 1 16987415556790003110", "14252887 29 17988653990273765118", "15375462 189 18409446994497320123", "18186145 218 12613044863641838222", "20201158 50 18259987080414682427", "20281407 28 18409730634111024673", "20645477 70 18341608282968822127", "20671657 53 17530685411330218653", "20871998 184 18059571330608108805", "20871998 22 18202013092056470391", "21501925 9 18341889727379568865", "22485316 2 18335135367230739539", "22959321 105 18187362082542162924", "23402539 116 18187359896588210926", "25610 137 18410575093580398996", "3312278 4 18337669702830792645", "5493415 88 18411695499976143713", "83771 10 18409449202326580041", "8809292 202 18187368795687108659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22821, 10, -2 }, { 684, 10, -2 }, { 191, 10, -2 }, { 69, 10, -2 }, { 8, 10, -2 }, { 84, 10, -2 }, { -1, 10, -2 }, { -436, 10, -2 }, { 56, 10, -2 }, { -63, 10, -2 }, { 26, 10, -2 }, { -6, 10, -2 }, { 4, 10, -2 }, { -2, 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 { 433367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 91, 84, 16, 64, 88, 82, 51, 46, 90, 55, 21, 9, 38, 81, 76, 23, 3, 57, 78, 42, 60, 83, 45, 79, 34, 2, 61, 62, 63, 80, 44, 11, 77, 24, 69, 18, 49, 93, 22, 7, 47, 75, 86, 65, 35, 66, 26, 70, 89, 92, 20, 30, 41, 68, 56, 12, 74, 71, 73, 19, 39, 32, 67, 52, 15, 13, 10, 28, 4, 33, 85, 37, 59, 58, 17, 40, 72, 25, 43, 53, 5, 6, 14, 48, 87, 8, 29, 31, 36, 27, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.66", "11 0.28", "12 0.28", "17 0.36", "2 -0.43", "22 0.4", "3 -0.68", "4 -0.57", "5 -0.9", "6 0.5", "7 0.33", "8 0.23" } }, { 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 { 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }