PC-Compounds ::= { { id { id cid 50904125 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, s, f, o, o, o, o, o, n, n, c, c, c, c, 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, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 4, 5, 9, 17, 17, 21, 34, 16, 26, 31, 27, 31, 14, 15, 16, 18, 44, 12, 13, 16, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 19, 20, 45, 46, 22, 47, 23, 25, 22, 24, 48, 26, 49, 29, 30, 28, 50, 27, 28, 51, 32, 52, 33, 53, 54, 55, 34, 56, 34, 57 }, order { double, double, single, single, single, single, single, double, single, 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, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -24075, 10, -4 }, { 4219, 10, -4 }, { 67519, 10, -4 }, { -20961, 10, -4 }, { -30153, 10, -4 }, { -33033, 10, -4 }, { 22266, 10, -4 }, { 30299, 10, -4 }, { -33413, 10, -4 }, { -32696, 10, -4 }, { -45097, 10, -4 }, { -38182, 10, -4 }, { -49573, 10, -4 }, { -27537, 10, -4 }, { -38545, 10, -4 }, { -3628, 10, -3 }, { -9269, 10, -4 }, { -24432, 10, -4 }, { -6185, 10, -4 }, { -9832, 10, -4 }, { 14235, 10, -4 }, { 7431, 10, -4 }, { -1032, 10, -4 }, { 28039, 10, -4 }, { -5145, 10, -4 }, { 12291, 10, -4 }, { 16878, 10, -4 }, { 8398, 10, -4 }, { 38245, 10, -4 }, { 31171, 10, -4 }, { 33646, 10, -4 }, { 51581, 10, -4 }, { 44508, 10, -4 }, { 54712, 10, -4 }, { -54013, 10, -4 }, { -33715, 10, -4 }, { -45866, 10, -4 }, { -58039, 10, -4 }, { -53298, 10, -4 }, { -19111, 10, -4 }, { -23932, 10, -4 }, { -42837, 10, -4 }, { -30477, 10, -4 }, { -36357, 10, -4 }, { -26516, 10, -4 }, { -27441, 10, -4 }, { -13249, 10, -4 }, { 11927, 10, -4 }, { -4467, 10, -4 }, { -12017, 10, -4 }, { 12054, 10, -4 }, { 35999, 10, -4 }, { 23395, 10, -4 }, { 38156, 10, -4 }, { 41004, 10, -4 }, { 59531, 10, -4 }, { 46948, 10, -4 } }, y { { 34529, 10, -4 }, { 27737, 10, -4 }, { 9978, 10, -4 }, { 38913, 10, -4 }, { 43518, 10, -4 }, { -14102, 10, -4 }, { -31359, 10, -4 }, { -28318, 10, -4 }, { 20178, 10, -4 }, { -27028, 10, -4 }, { -6524, 10, -4 }, { -1317, 10, -4 }, { 4883, 10, -4 }, { 9238, 10, -4 }, { 1515, 10, -3 }, { -16081, 10, -4 }, { 28142, 10, -4 }, { -37798, 10, -4 }, { 23319, 10, -4 }, { -35231, 10, -4 }, { 21093, 10, -4 }, { 19236, 10, -4 }, { -34632, 10, -4 }, { 18223, 10, -4 }, { -33459, 10, -4 }, { -32259, 10, -4 }, { -30524, 10, -4 }, { -31066, 10, -4 }, { 24447, 10, -4 }, { 9217, 10, -4 }, { -28856, 10, -4 }, { 21663, 10, -4 }, { 6433, 10, -4 }, { 12655, 10, -4 }, { -12212, 10, -4 }, { -93, 10, -2 }, { 329, 10, -3 }, { 9986, 10, -4 }, { 108, 10, -3 }, { 4584, 10, -4 }, { 13236, 10, -4 }, { 23384, 10, -4 }, { 10706, 10, -4 }, { -27983, 10, -4 }, { -39204, 10, -4 }, { -46975, 10, -4 }, { 22851, 10, -4 }, { 15159, 10, -4 }, { -35967, 10, -4 }, { -33968, 10, -4 }, { -29696, 10, -4 }, { 31515, 10, -4 }, { 4148, 10, -4 }, { -19298, 10, -4 }, { -36831, 10, -4 }, { 26509, 10, -4 }, { -609, 10, -4 } }, z { { 3834, 10, -4 }, { 7196, 10, -4 }, { 6953, 10, -4 }, { 17264, 10, -4 }, { -5735, 10, -4 }, { -1595, 10, -3 }, { -16509, 10, -4 }, { 6006, 10, -4 }, { 4675, 10, -4 }, { 341, 10, -3 }, { 3224, 10, -4 }, { 15839, 10, -4 }, { -5935, 10, -4 }, { 12923, 10, -4 }, { -8387, 10, -4 }, { -4271, 10, -4 }, { -3345, 10, -4 }, { -1545, 10, -4 }, { -15875, 10, -4 }, { 839, 10, -4 }, { -5001, 10, -4 }, { -16833, 10, -4 }, { -9993, 10, -4 }, { -1899, 10, -4 }, { 13976, 10, -4 }, { -7295, 10, -4 }, { 5562, 10, -4 }, { 16431, 10, -4 }, { -9087, 10, -4 }, { 8283, 10, -4 }, { -801, 10, -3 }, { -6098, 10, -4 }, { 11272, 10, -4 }, { 4082, 10, -4 }, { 6194, 10, -4 }, { 21852, 10, -4 }, { 22199, 10, -4 }, { -1146, 10, -4 }, { -15523, 10, -4 }, { 7701, 10, -4 }, { 22458, 10, -4 }, { -14185, 10, -4 }, { -14242, 10, -4 }, { 12831, 10, -4 }, { -12213, 10, -4 }, { 363, 10, -3 }, { -24057, 10, -4 }, { -25803, 10, -4 }, { -20194, 10, -4 }, { 22387, 10, -4 }, { 26544, 10, -4 }, { -17041, 10, -4 }, { 13949, 10, -4 }, { -10916, 10, -4 }, { -9557, 10, -4 }, { -11689, 10, -4 }, { 19171, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3D00000001" }, { 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 { 689142, 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 { 55998, 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 { "10864689 126 17617945734351412798", "11513181 2 18202281368715407662", "12156800 1 18118431616107362270", "12422481 6 18267282319244495370", "12788726 201 18121789584727221004", "13122387 1 16535950309804723103", "1361 2 17257931495075325265", "14251757 5 18120382213769525764", "14394314 77 18341897420304715625", "144659 178 18264216979156952796", "14647877 51 18268996397531593886", "14725015 67 17833267897923626787", "15297060 5 18202006568064724562", "17627616 140 18334572421662469762", "19311894 1 18194118753409978738", "19930381 70 16536793635323525737", "20580484 21 16825021838249634061", "20764821 26 18192142694516785710", "21133410 38 18129669595684754737", "21796203 349 17114417760991542410", "238918 7 18272374217537398062", "3027735 51 18411132537538851065", "338550 245 18335141994924505276", "4112364 45 17482584922597470177", "4403749 210 18336811066593246560", "463206 1 18193278718220662555", "5265222 85 18190187973645054173", "5309563 4 16825303313161456100", "6287921 2 18270121188708983738", "9543594 6 18338520720767780686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66082, 10, -2 }, { 1032, 10, -2 }, { 693, 10, -2 }, { 152, 10, -2 }, { 822, 10, -2 }, { 272, 10, -2 }, { -3, 10, -2 }, { -412, 10, -2 }, { -81, 10, -2 }, { -156, 10, -2 }, { 15, 10, -2 }, { -17, 10, -2 }, { 5, 10, -2 }, { -26, 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 { 1418969, 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 { 3687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 35, 53, 66, 63, 52, 25, 30, 70, 36, 72, 9, 31, 75, 22, 2, 54, 78, 82, 32, 76, 47, 24, 7, 29, 62, 51, 21, 3, 50, 23, 8, 46, 13, 56, 74, 81, 57, 49, 19, 42, 80, 34, 12, 67, 26, 5, 45, 17, 68, 43, 38, 73, 59, 14, 69, 27, 71, 16, 44, 15, 10, 79, 77, 37, 58, 65, 28, 64, 11, 41, 61, 55, 39, 6, 48, 4, 33, 40, 20, 18 } } } } }, 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 { "42", "1 1.5", "10 -0.73", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.14", "21 -0.01", "22 -0.15", "23 -0.15", "24 0.05", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.56", "32 -0.15", "33 -0.15", "34 0.19", "4 -0.65", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 88, 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 { "11", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 17 19 21 22 rings", "5 7 8 26 27 31 rings", "6 20 23 25 26 27 28 rings", "6 24 29 30 32 33 34 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 2 } } }