PC-Compounds ::= { { id { id cid 2204979 }, 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 }, element { s, s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 19, 22, 17, 20, 17, 18, 23, 27, 14, 18, 31, 10, 21, 42, 21, 22, 22, 12, 13, 15, 14, 17, 16, 28, 29, 30, 32, 33, 34, 19, 35, 36, 24, 37, 38, 23, 25, 39, 40, 41, 26, 43, 27, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -24086, 10, -4 }, { 25297, 10, -4 }, { -7837, 10, -4 }, { -2377, 10, -3 }, { -4587, 10, -4 }, { 17217, 10, -4 }, { -627, 10, -3 }, { 3084, 10, -3 }, { 22431, 10, -4 }, { 31845, 10, -4 }, { -33624, 10, -4 }, { -22851, 10, -4 }, { -35388, 10, -4 }, { -17014, 10, -4 }, { -41984, 10, -4 }, { -45384, 10, -4 }, { -18508, 10, -4 }, { -1013, 10, -4 }, { 10606, 10, -4 }, { -3009, 10, -4 }, { 25237, 10, -4 }, { 26643, 10, -4 }, { 22892, 10, -4 }, { 8633, 10, -4 }, { 25718, 10, -4 }, { 21532, 10, -4 }, { 16431, 10, -4 }, { -4971, 10, -3 }, { -47104, 10, -4 }, { -3583, 10, -3 }, { -2095, 10, -4 }, { -55533, 10, -4 }, { -44318, 10, -4 }, { -44422, 10, -4 }, { 8125, 10, -4 }, { 126, 10, -2 }, { 159, 10, -4 }, { -11056, 10, -4 }, { 1256, 10, -3 }, { 16687, 10, -4 }, { 5557, 10, -4 }, { 34129, 10, -4 }, { 3023, 10, -3 }, { 22155, 10, -4 }, { 12106, 10, -4 } }, y { { -20028, 10, -4 }, { -33163, 10, -4 }, { 10894, 10, -4 }, { 25283, 10, -4 }, { -36056, 10, -4 }, { 2194, 10, -3 }, { -13992, 10, -4 }, { -7055, 10, -4 }, { -6713, 10, -4 }, { -19833, 10, -4 }, { 3775, 10, -4 }, { 3206, 10, -4 }, { -8186, 10, -4 }, { -9063, 10, -4 }, { 15818, 10, -4 }, { -11714, 10, -4 }, { 14059, 10, -4 }, { -26831, 10, -4 }, { -28694, 10, -4 }, { 21231, 10, -4 }, { 678, 10, -4 }, { -18907, 10, -4 }, { 14536, 10, -4 }, { 15876, 10, -4 }, { 2258, 10, -3 }, { 35638, 10, -4 }, { 34721, 10, -4 }, { 14147, 10, -4 }, { 18803, 10, -4 }, { 24178, 10, -4 }, { -739, 10, -3 }, { -1052, 10, -3 }, { -5184, 10, -4 }, { -22047, 10, -4 }, { -36862, 10, -4 }, { -19797, 10, -4 }, { 2986, 10, -3 }, { 24295, 10, -4 }, { 2352, 10, -3 }, { 12525, 10, -4 }, { 7173, 10, -4 }, { -4507, 10, -4 }, { 19544, 10, -4 }, { 44596, 10, -4 }, { 41874, 10, -4 } }, z { { 8861, 10, -4 }, { -8694, 10, -4 }, { -18596, 10, -4 }, { -10554, 10, -4 }, { -1451, 10, -4 }, { -532, 10, -4 }, { -9485, 10, -4 }, { 17806, 10, -4 }, { -2362, 10, -4 }, { 1384, 10, -3 }, { 7278, 10, -4 }, { -203, 10, -3 }, { 13883, 10, -4 }, { -2031, 10, -4 }, { 96, 10, -2 }, { 24214, 10, -4 }, { -10471, 10, -4 }, { -873, 10, -3 }, { -18255, 10, -4 }, { -27252, 10, -4 }, { 8119, 10, -4 }, { 1714, 10, -4 }, { 9406, 10, -4 }, { -35312, 10, -4 }, { 20262, 10, -4 }, { 16756, 10, -4 }, { 4016, 10, -4 }, { 17169, 10, -4 }, { 391, 10, -4 }, { 1309, 10, -3 }, { -15981, 10, -4 }, { 20271, 10, -4 }, { 32943, 10, -4 }, { 27714, 10, -4 }, { -25104, 10, -4 }, { -24301, 10, -4 }, { -21324, 10, -4 }, { -34027, 10, -4 }, { -42073, 10, -4 }, { -28694, 10, -4 }, { -41204, 10, -4 }, { 27046, 10, -4 }, { 29608, 10, -4 }, { 22763, 10, -4 }, { -2823, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0021A53300000001" }, { 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 { 379545, 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 { 53539, 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 { "10165383 225 18126585619586603632", "11640471 11 15912745233553525834", "12156800 1 13052470428185685916", "12633257 1 18336544898304147955", "12655364 131 16837912843854134128", "128993 33 18127967722903595464", "13402501 40 18121489155342076783", "13965767 371 18267304420349251370", "14363568 33 18342468036536766162", "151778 21 18271816768888385617", "19930381 70 18198879505719484989", "20600515 1 17829070730979186791", "23559900 14 18116177527134279119", "238 59 17909506715179011301", "35225 105 16913681430515157373", "3524813 1 18047758091890986527", "392239 28 16036600098774471160", "469060 322 16670731181216490452", "6287921 2 18047479103773946312", "70634741 139 12131426301494560877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51995, 10, -2 }, { 648, 10, -2 }, { 482, 10, -2 }, { 267, 10, -2 }, { 542, 10, -2 }, { 51, 10, -2 }, { -178, 10, -2 }, { -17, 10, -2 }, { 504, 10, -2 }, { -357, 10, -2 }, { -36, 10, -2 }, { -51, 10, -2 }, { -149, 10, -2 }, { 166, 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 { 1091451, 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 { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 144, 154, 86, 179, 180, 115, 20, 34, 161, 19, 70, 53, 14, 152, 145, 125, 5, 106, 49, 67, 149, 177, 66, 83, 90, 33, 88, 16, 112, 128, 25, 63, 13, 41, 23, 18, 116, 172, 8, 97, 96, 181, 78, 111, 132, 166, 45, 17, 77, 38, 56, 48, 10, 80, 124, 71, 164, 44, 182, 102, 95, 65, 52, 7, 51, 4, 150, 118, 82, 139, 2, 31, 36, 178, 11, 35, 163, 168, 155, 59, 50, 94, 142, 92, 47, 159, 141, 114, 109, 108, 143, 147, 32, 24, 167, 40, 60, 81, 99, 21, 69, 140, 29, 165, 43, 104, 134, 55, 176, 131, 158, 113, 129, 75, 64, 39, 174, 73, 28, 148, 122, 151, 156, 171, 173, 119, 72, 162, 146, 37, 133, 137, 61, 30, 138, 126, 100, 91, 130, 135, 101, 15, 22, 57, 121, 6, 58, 84, 170, 87, 175, 110, 136, 42, 27, 76, 12, 103, 26, 117, 54, 89, 123, 46, 107, 3, 127, 9, 74, 153, 120, 160, 169, 62, 85, 93, 79, 105, 157, 68 } } } } }, 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 { "31", "1 -0.08", "10 -0.71", "11 -0.18", "12 -0.09", "13 -0.14", "14 0.1", "15 0.18", "16 0.18", "17 0.81", "18 0.57", "19 0.29", "2 -0.28", "20 0.28", "21 0.19", "22 0.57", "23 0.14", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.43", "31 0.37", "4 -0.57", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.28", "7 -0.49", "8 0.3", "9 -0.57" } }, { 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 { 9, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 8 9 21 cation", "3 9 10 22 cation", "5 1 11 12 13 14 rings", "5 6 23 25 26 27 rings", "5 8 9 10 21 22 rings" } } }, count { heavy-atom 27, 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 12 } } }