PC-Compounds ::= { { id { id cid 66878816 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 4, 9, 6, 9, 13, 9, 10, 10, 11, 35, 36, 11, 19, 20, 8, 10, 21, 22, 12, 15, 23, 24, 14, 25, 26, 27, 28, 16, 18, 17, 29, 17, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, 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, 33, 34, 35, 36 }, conformers { { x { { 2016, 10, -3 }, { 32578, 10, -4 }, { 10618, 10, -4 }, { 4731, 10, -4 }, { 2964, 10, -3 }, { 33882, 10, -4 }, { -11854, 10, -4 }, { -21757, 10, -4 }, { 21398, 10, -4 }, { 1642, 10, -4 }, { 28501, 10, -4 }, { -20988, 10, -4 }, { 44238, 10, -4 }, { -30249, 10, -4 }, { -31787, 10, -4 }, { -40278, 10, -4 }, { -41046, 10, -4 }, { -29427, 10, -4 }, { 44379, 10, -4 }, { 28425, 10, -4 }, { -10368, 10, -4 }, { -15855, 10, -4 }, { 17998, 10, -4 }, { 3409, 10, -3 }, { -13197, 10, -4 }, { 48608, 10, -4 }, { 41395, 10, -4 }, { 52099, 10, -4 }, { -32495, 10, -4 }, { -47563, 10, -4 }, { -48853, 10, -4 }, { -34977, 10, -4 }, { -19023, 10, -4 }, { -33583, 10, -4 }, { 25549, 10, -4 }, { 24177, 10, -4 } }, y { { 24404, 10, -4 }, { 149, 10, -3 }, { 5868, 10, -4 }, { 27111, 10, -4 }, { -35671, 10, -4 }, { -11789, 10, -4 }, { 15465, 10, -4 }, { 696, 10, -3 }, { 9058, 10, -4 }, { 16331, 10, -4 }, { -22503, 10, -4 }, { -6939, 10, -4 }, { 5941, 10, -4 }, { -14891, 10, -4 }, { 12906, 10, -4 }, { -8945, 10, -4 }, { 4953, 10, -4 }, { -29751, 10, -4 }, { -13766, 10, -4 }, { -11924, 10, -4 }, { 11505, 10, -4 }, { 25588, 10, -4 }, { -20555, 10, -4 }, { -22451, 10, -4 }, { -11592, 10, -4 }, { 15003, 10, -4 }, { 7804, 10, -4 }, { -1689, 10, -4 }, { 2372, 10, -3 }, { -15029, 10, -4 }, { 9582, 10, -4 }, { -33258, 10, -4 }, { -33065, 10, -4 }, { -34547, 10, -4 }, { -42657, 10, -4 }, { -35932, 10, -4 } }, z { { 7471, 10, -4 }, { 1179, 10, -4 }, { -6931, 10, -4 }, { 1584, 10, -4 }, { -1921, 10, -4 }, { -5169, 10, -4 }, { -12462, 10, -4 }, { -5247, 10, -4 }, { -11, 10, -3 }, { -5623, 10, -4 }, { 4225, 10, -4 }, { -6152, 10, -4 }, { 9089, 10, -4 }, { 599, 10, -4 }, { 2411, 10, -4 }, { 8258, 10, -4 }, { 9165, 10, -4 }, { -367, 10, -4 }, { -7688, 10, -4 }, { -14695, 10, -4 }, { -22597, 10, -4 }, { -13919, 10, -4 }, { 6675, 10, -4 }, { 13648, 10, -4 }, { -12146, 10, -4 }, { 476, 10, -3 }, { 19502, 10, -4 }, { 9272, 10, -4 }, { 3225, 10, -4 }, { 13552, 10, -4 }, { 15129, 10, -4 }, { -9124, 10, -4 }, { -1229, 10, -4 }, { 856, 10, -3 }, { 4271, 10, -4 }, { -10522, 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 "03FC7D6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 362406, 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 { 30686, 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 { "10616163 171 18338520857885286127", "11552529 35 17987796440203118711", "117890 22 18410298016375905855", "12251169 10 18343023328263162477", "12506688 2 18410573946871337328", "12553582 1 18411133598247723030", "12596599 1 18130241366826457218", "12596602 18 17203611531300034746", "12633257 1 18411416228317422243", "12670546 177 11819000685908245985", "12892183 10 18273217499610642329", "13533116 47 18271525411882918695", "13583140 156 17702938279156934937", "14178342 30 18268140040585902897", "14251705 54 18409448064081411230", "14617045 38 18336278854960470878", "14866123 147 17188414867586290547", "14916288 52 18266457603354872638", "15375462 189 18411136935384681168", "15422964 175 18410005507992293172", "17804303 29 18411430509474246949", "17834074 16 18408886230507854180", "1813 80 17240773873499775805", "19141452 34 18409449198263610909", "20281475 54 18335703866250577388", "20291156 8 18335986354902743194", "20361792 2 16878498072497959117", "20442098 301 18341046406134693207", "20645477 70 18116699915020619525", "21065199 12 18270963560987730673", "21673915 165 18339077210911281090", "22445834 79 18268996569176980077", "2255824 54 18117847826440253444", "23559900 14 18339071722054125889", "314173 41 18340216214995088836", "7097593 13 18341619264883783809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 849, 10, -2 }, { 35, 10, -1 }, { 98, 10, -2 }, { 16, 10, -2 }, { 234, 10, -2 }, { 1, 10, -2 }, { 332, 10, -2 }, { -239, 10, -2 }, { 162, 10, -2 }, { -4, 10, -2 }, { -16, 10, -2 }, { -25, 10, -2 }, { 48, 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 { 72147, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 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, 59, 18, 589, 113, 427, 592, 513, 127, 465, 449, 55, 5, 341, 288, 30, 57, 622, 661, 62, 438, 202, 254, 72, 115, 523, 315, 53, 287, 654, 552, 432, 253, 160, 532, 577, 275, 412, 452, 11, 2, 187, 220, 397, 119, 7, 40, 598, 482, 487, 517, 374, 527, 227, 618, 464, 12, 6, 110, 168, 214, 39, 486, 429, 321, 150, 537, 56, 244, 190, 125, 245, 373, 61, 77, 291, 136, 9, 285, 651, 41, 111, 645, 107, 37, 420, 93, 428, 212, 336, 16, 481, 666, 54, 153, 13, 45, 24, 364, 208, 246, 79, 359, 234, 183, 491, 240, 117, 26, 405, 534, 101, 238, 19, 129, 149, 138, 306, 448, 3, 10, 348, 85, 137, 15, 163, 194, 197, 95, 87, 4, 38, 123, 104, 273, 307, 314, 63, 459, 525, 17, 191 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.34", "11 0.27", "12 -0.15", "13 0.37", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.82", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.36", "36 0.36", "4 -0.51", "5 -0.99", "6 0.37", "7 0.32", "8 -0.14", "9 0.46" } }, { 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 5 cation", "1 5 donor", "3 2 3 9 cation", "3 3 4 10 cation", "5 1 3 4 9 10 rings", "6 8 12 14 15 16 17 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 } } }