PC-Compounds ::= { { id { id cid 60566481 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, n, n, n, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 20, 25, 13, 26, 10, 11, 12, 7, 13, 36, 26, 48, 49, 8, 9, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 15, 16, 17, 37, 18, 38, 20, 21, 19, 39, 19, 40, 41, 22, 23, 42, 24, 43, 24, 44, 45, 26, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 1771, 10, -3 }, { 29673, 10, -4 }, { -3289, 10, -4 }, { -22778, 10, -4 }, { 13194, 10, -4 }, { -13616, 10, -4 }, { 299, 10, -3 }, { -6185, 10, -4 }, { -5229, 10, -4 }, { -15502, 10, -4 }, { -14634, 10, -4 }, { -34982, 10, -4 }, { 25849, 10, -4 }, { -44813, 10, -4 }, { -37307, 10, -4 }, { 35287, 10, -4 }, { -56969, 10, -4 }, { -49461, 10, -4 }, { -59293, 10, -4 }, { 32688, 10, -4 }, { 47095, 10, -4 }, { 41898, 10, -4 }, { 56305, 10, -4 }, { 53706, 10, -4 }, { 1033, 10, -3 }, { -2666, 10, -4 }, { 8088, 10, -4 }, { -12309, 10, -4 }, { -284, 10, -4 }, { 1335, 10, -4 }, { -11264, 10, -4 }, { -22472, 10, -4 }, { -9766, 10, -4 }, { -8944, 10, -4 }, { -20824, 10, -4 }, { 10883, 10, -4 }, { -43253, 10, -4 }, { -29871, 10, -4 }, { -64637, 10, -4 }, { -51268, 10, -4 }, { -68758, 10, -4 }, { 49249, 10, -4 }, { 4018, 10, -3 }, { 655, 10, -2 }, { 6089, 10, -3 }, { 8779, 10, -4 }, { 16876, 10, -4 }, { -12877, 10, -4 }, { -22917, 10, -4 } }, y { { -13573, 10, -4 }, { 24883, 10, -4 }, { -36851, 10, -4 }, { 11962, 10, -4 }, { 15365, 10, -4 }, { -26367, 10, -4 }, { 25224, 10, -4 }, { 27132, 10, -4 }, { 21631, 10, -4 }, { 15208, 10, -4 }, { 9801, 10, -4 }, { 5144, 10, -4 }, { 16062, 10, -4 }, { 7253, 10, -4 }, { -3757, 10, -4 }, { 5295, 10, -4 }, { 46, 10, -3 }, { -1055, 10, -3 }, { -8442, 10, -4 }, { -8183, 10, -4 }, { 9062, 10, -4 }, { -17896, 10, -4 }, { -651, 10, -4 }, { -1413, 10, -3 }, { -2426, 10, -3 }, { -29821, 10, -4 }, { 34744, 10, -4 }, { 36099, 10, -4 }, { 28908, 10, -4 }, { 19419, 10, -4 }, { 30355, 10, -4 }, { 17934, 10, -4 }, { 6496, 10, -4 }, { 535, 10, -4 }, { 8591, 10, -4 }, { 7467, 10, -4 }, { 14258, 10, -4 }, { -5691, 10, -4 }, { 2125, 10, -4 }, { -17493, 10, -4 }, { -1373, 10, -3 }, { 19525, 10, -4 }, { -28462, 10, -4 }, { 228, 10, -3 }, { -21689, 10, -4 }, { -18498, 10, -4 }, { -3272, 10, -3 }, { -20658, 10, -4 }, { -29532, 10, -4 } }, z { { 1081, 10, -3 }, { 11767, 10, -4 }, { 13471, 10, -4 }, { -812, 10, -4 }, { -1482, 10, -4 }, { -4186, 10, -4 }, { 1195, 10, -4 }, { -10879, 10, -4 }, { 13584, 10, -4 }, { -13125, 10, -4 }, { 11224, 10, -4 }, { -1631, 10, -4 }, { 4125, 10, -4 }, { 8036, 10, -4 }, { -12115, 10, -4 }, { 165, 10, -4 }, { 7221, 10, -4 }, { -12932, 10, -4 }, { -3264, 10, -4 }, { 2638, 10, -4 }, { -6235, 10, -4 }, { -1287, 10, -4 }, { -1016, 10, -3 }, { -7687, 10, -4 }, { -1848, 10, -4 }, { 3407, 10, -4 }, { 3134, 10, -4 }, { -9249, 10, -4 }, { -19949, 10, -4 }, { 22084, 10, -4 }, { 1642, 10, -3 }, { -21151, 10, -4 }, { -16512, 10, -4 }, { 1006, 10, -3 }, { 20188, 10, -4 }, { -7437, 10, -4 }, { 16201, 10, -4 }, { -19791, 10, -4 }, { 1473, 10, -3 }, { -21086, 10, -4 }, { -3901, 10, -4 }, { -825, 10, -3 }, { 611, 10, -4 }, { -15143, 10, -4 }, { -10724, 10, -4 }, { -1102, 10, -3 }, { -4151, 10, -4 }, { -1254, 10, -3 }, { -1652, 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 "039C2BD100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 785449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "108634 29 18411709772875369534", "11479125 193 15939533894151456828", "11578080 2 16915642895557631586", "12107183 9 17987811696286157745", "12553582 1 18339630183623914853", "12596602 18 17275103963845746553", "12788726 201 17774458117329845424", "13103583 49 17561092397223621737", "13402501 40 18408609162225936310", "13533116 47 18059011799470260569", "1361 2 18261394493810646241", "14787075 74 18410575063214986751", "14840074 17 18334019384772700935", "14931854 50 18410855443233454750", "15209289 33 18272089370372841828", "15575132 122 18114463362161480917", "17492 54 18259696809508427683", "19319366 153 17822006515348779346", "19591789 44 18409726227353097254", "20028762 73 18131628976291750134", "20775438 99 17697848682507547278", "20832881 197 18131633387481346529", "22393880 68 18337100151486374388", "22950370 63 18272090487138555701", "23522609 53 18054824803415721672", "23559900 14 18127687334538299616", "2871803 45 18260547797196106224", "351380 3 18272370866935236965", "3680242 22 18337387141227655515", "3737641 26 18196940976208956567", "46194498 28 17458907157971501101", "463206 1 18411699932703971143", "484989 97 18262251022328117690", "7970288 3 18130787802878409190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51224, 10, -2 }, { 1232, 10, -2 }, { 354, 10, -2 }, { 127, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 2, 10, -2 }, { 276, 10, -2 }, { -295, 10, -2 }, { -9, 10, -1 }, { 62, 10, -2 }, { 43, 10, -2 }, { -14, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1071189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2898, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 123, 49, 107, 139, 30, 5, 158, 88, 64, 147, 51, 32, 163, 150, 63, 145, 67, 28, 118, 93, 132, 33, 43, 111, 20, 73, 96, 83, 60, 143, 141, 162, 78, 38, 72, 136, 15, 110, 48, 56, 23, 135, 153, 3, 101, 134, 159, 54, 106, 68, 34, 156, 144, 45, 62, 104, 82, 97, 17, 86, 126, 113, 116, 40, 25, 160, 87, 84, 99, 129, 77, 108, 35, 16, 100, 13, 80, 122, 121, 152, 146, 76, 140, 36, 115, 81, 46, 1, 130, 70, 74, 105, 14, 127, 154, 41, 53, 95, 42, 125, 117, 142, 7, 12, 151, 92, 138, 148, 71, 137, 109, 27, 26, 94, 58, 37, 66, 24, 103, 57, 112, 85, 149, 65, 52, 31, 102, 124, 161, 59, 69, 55, 18, 155, 47, 22, 114, 131, 120, 6, 61, 50, 8, 39, 133, 91, 21, 119, 89, 79, 157, 10, 90, 29, 128, 11, 98, 75, 19, 44, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.33", "10 0.37", "11 0.37", "12 0.1", "13 0.54", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.29", "26 0.57", "3 -0.57", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.37", "49 0.37", "5 -0.73", "6 -0.8", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 12 14 15 17 18 19 rings", "6 16 20 21 22 23 24 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 26, 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 6 } } }