PC-Compounds ::= { { id { id cid 71254369 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 18, 18, 18 }, aid2 { 7, 16, 16, 17, 36, 17, 6, 7, 19, 20, 8, 21, 22, 9, 23, 10, 11, 24, 25, 26, 13, 27, 14, 28, 13, 14, 15, 29, 30, 17, 31, 32, 18, 33, 34, 35 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 9, below 23, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -39716, 10, -4 }, { -57283, 10, -4 }, { 65327, 10, -4 }, { 4565, 10, -3 }, { -18099, 10, -4 }, { -12314, 10, -4 }, { -33294, 10, -4 }, { 2717, 10, -4 }, { -38182, 10, -4 }, { 10573, 10, -4 }, { 8765, 10, -4 }, { 30526, 10, -4 }, { 24478, 10, -4 }, { 2267, 10, -3 }, { 45395, 10, -4 }, { -51713, 10, -4 }, { 51762, 10, -4 }, { -57262, 10, -4 }, { -15528, 10, -4 }, { -13204, 10, -4 }, { -167, 10, -2 }, { -15366, 10, -4 }, { -35601, 10, -4 }, { -33345, 10, -4 }, { -49015, 10, -4 }, { -36176, 10, -4 }, { 5976, 10, -4 }, { 2749, 10, -4 }, { 30487, 10, -4 }, { 27261, 10, -4 }, { 48327, 10, -4 }, { 49615, 10, -4 }, { -58911, 10, -4 }, { -66844, 10, -4 }, { -50379, 10, -4 }, { 69443, 10, -4 } }, y { { -159, 10, -4 }, { 575, 10, -4 }, { -4145, 10, -4 }, { -1475, 10, -3 }, { -8885, 10, -4 }, { 4351, 10, -4 }, { -10144, 10, -4 }, { 518, 10, -3 }, { -23854, 10, -4 }, { 781, 10, -4 }, { 10316, 10, -4 }, { 6657, 10, -4 }, { 152, 10, -3 }, { 11054, 10, -4 }, { 7439, 10, -4 }, { 4327, 10, -4 }, { -5001, 10, -4 }, { 14737, 10, -4 }, { -9828, 10, -4 }, { -17228, 10, -4 }, { 12762, 10, -4 }, { 582, 10, -3 }, { -8823, 10, -4 }, { -3186, 10, -3 }, { -24761, 10, -4 }, { -25413, 10, -4 }, { -3268, 10, -4 }, { 13745, 10, -4 }, { -1964, 10, -4 }, { 1505, 10, -3 }, { 16013, 10, -4 }, { 9051, 10, -4 }, { 10403, 10, -4 }, { 18303, 10, -4 }, { 23205, 10, -4 }, { -12194, 10, -4 } }, z { { 6261, 10, -4 }, { -8725, 10, -4 }, { 4278, 10, -4 }, { 8249, 10, -4 }, { 52, 10, -4 }, { -5159, 10, -4 }, { -1612, 10, -4 }, { -4285, 10, -4 }, { 2887, 10, -4 }, { -14939, 10, -4 }, { 7187, 10, -4 }, { -2648, 10, -4 }, { -14121, 10, -4 }, { 8006, 10, -4 }, { -1776, 10, -4 }, { 1503, 10, -4 }, { 4097, 10, -4 }, { 10746, 10, -4 }, { 10687, 10, -4 }, { -5137, 10, -4 }, { 365, 10, -4 }, { -15602, 10, -4 }, { -12263, 10, -4 }, { -2793, 10, -4 }, { 1569, 10, -4 }, { 13545, 10, -4 }, { -23915, 10, -4 }, { 15563, 10, -4 }, { -22479, 10, -4 }, { 17009, 10, -4 }, { 4402, 10, -4 }, { -11771, 10, -4 }, { 20642, 10, -4 }, { 686, 10, -3 }, { 11344, 10, -4 }, { 8085, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F416100000002" }, { 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 { 308222, 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 { 25431, 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 { "11089746 13 18060413621277162753", "11287383 113 9439404639963239324", "11405975 8 18340208595723209633", "11545043 162 18341333404803454219", "11796584 16 18409732872032059666", "12236239 1 17458348554493015909", "12507557 5 15698000764789685619", "12596602 18 18060415863461218482", "12616971 3 17095528430335680615", "12616999 72 12107777515402619488", "13073987 5 18263930006447340971", "13533116 47 18271524192017547098", "13590594 115 17240203222581011181", "14251718 22 8502653705472263404", "14251731 8 18408039606623051559", "14251732 17 18201722847015172855", "14251758 9 17967253074723653959", "14251764 18 18411421730661047607", "14350574 20 13767932325056524693", "14466204 15 17988646250932576089", "15183329 4 18334290955185652539", "15375358 24 17775013400919026303", "15537594 2 17022895753114851194", "15788980 27 17603866723637343791", "18186145 218 14924222789241392797", "19141452 34 18186521029056031799", "19489759 90 17703790315011234097", "19784866 140 15430028838444701380", "20279233 1 17846509157531898879", "20281389 69 18408042914323460433", "20645477 70 16701754756360528477", "21618674 57 18413108359743645041", "220451 1 18186809092781268742", "22224240 67 16343694444632811518", "2297311 6 12107789605898867127", "23402539 116 17989202647013868621", "23559900 14 18335979878392910256", "26918003 58 18202283619082356938", "351380 180 17489591156090206905", "4072396 5 17561081376352890134", "42 15 18335138708910559222", "465052 167 18271811250514766830", "474 4 13542454402329032882", "5104073 3 18270405013285727641", "5385378 56 18268441135833272731", "559249 180 18261388971084181291", "59755656 215 18041556940725783166", "59755656 520 18408316697525167863", "7226269 152 18202284663308478385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34695, 10, -2 }, { 1483, 10, -2 }, { 152, 10, -2 }, { 112, 10, -2 }, { 208, 10, -2 }, { 58, 10, -2 }, { -24, 10, -2 }, { 56, 10, -2 }, { 333, 10, -2 }, { 147, 10, -2 }, { 45, 10, -2 }, { -28, 10, -2 }, { -6, 10, -2 }, { -63, 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 { 702246, 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 { 2025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 179, 175, 145, 181, 143, 3, 63, 81, 183, 107, 103, 16, 79, 158, 126, 66, 142, 102, 109, 54, 184, 185, 72, 124, 49, 38, 120, 39, 159, 171, 100, 41, 62, 154, 25, 117, 163, 89, 36, 95, 88, 91, 6, 42, 157, 118, 130, 10, 7, 173, 98, 70, 111, 75, 123, 155, 169, 59, 112, 58, 64, 101, 18, 33, 165, 122, 24, 83, 85, 92, 34, 61, 35, 1, 76, 43, 106, 8, 80, 164, 17, 140, 104, 9, 149, 110, 69, 99, 78, 172, 131, 114, 48, 178, 71, 127, 74, 55, 11, 47, 148, 139, 134, 60, 105, 65, 23, 40, 30, 121, 32, 73, 20, 150, 45, 97, 14, 96, 180, 84, 44, 19, 152, 31, 27, 51, 29, 135, 86, 168, 12, 53, 161, 151, 144, 170, 129, 176, 153, 108, 137, 93, 128, 15, 13, 132, 28, 68, 5, 67, 94, 57, 22, 113, 87, 115, 37, 4, 133, 156, 147, 141, 177, 182, 174, 26, 52, 138, 90, 50, 116, 146, 125, 136, 21, 167, 56, 119, 82, 77, 46, 162, 160, 166 } } } } }, 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 { "21", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.2", "16 0.66", "17 0.66", "18 0.06", "2 -0.57", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "36 0.5", "4 -0.57", "6 0.14", "7 0.28", "8 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }