PC-Compounds ::= { { id { id cid 67195306 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { f, f, f, f, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 34, 39, 39, 39, 13, 48, 15, 50, 22, 11, 14, 16, 16, 21, 20, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 17, 18, 49, 20, 23, 22, 24, 25, 26, 21, 51, 28, 31, 29, 30, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 35, 32, 61, 34, 62, 36, 63, 37, 39, 38, 64, 37, 65, 66, 67, 38, 69, 68, 70 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 15, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 43, parity clockwise, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -57311, 10, -4 }, { -38422, 10, -4 }, { -59215, 10, -4 }, { -439, 10, -2 }, { 73263, 10, -4 }, { 49624, 10, -4 }, { -2669, 10, -4 }, { 49803, 10, -4 }, { 34179, 10, -4 }, { -2516, 10, -4 }, { 6049, 10, -3 }, { 72823, 10, -4 }, { 70038, 10, -4 }, { 54976, 10, -4 }, { 57532, 10, -4 }, { 36811, 10, -4 }, { 27231, 10, -4 }, { 14105, 10, -4 }, { -23057, 10, -4 }, { 11005, 10, -4 }, { 2131, 10, -3 }, { -8537, 10, -4 }, { 3901, 10, -4 }, { -3332, 10, -3 }, { -228, 10, -2 }, { -27361, 10, -4 }, { -9173, 10, -4 }, { -3205, 10, -4 }, { -3517, 10, -3 }, { -408, 10, -2 }, { 1236, 10, -4 }, { -445, 10, -2 }, { -12976, 10, -4 }, { -50128, 10, -4 }, { -624, 10, -4 }, { -8535, 10, -4 }, { -51978, 10, -4 }, { -15642, 10, -4 }, { -46486, 10, -4 }, { 62218, 10, -4 }, { 73551, 10, -4 }, { 82036, 10, -4 }, { 75816, 10, -4 }, { 50827, 10, -4 }, { 52769, 10, -4 }, { 66792, 10, -4 }, { 52183, 10, -4 }, { 70892, 10, -4 }, { 2961, 10, -3 }, { 47902, 10, -4 }, { 19588, 10, -4 }, { -14339, 10, -4 }, { -22183, 10, -4 }, { -3191, 10, -3 }, { -21135, 10, -4 }, { -37779, 10, -4 }, { -26403, 10, -4 }, { -13697, 10, -4 }, { -1752, 10, -4 }, { -16641, 10, -4 }, { -29221, 10, -4 }, { -39797, 10, -4 }, { 6778, 10, -4 }, { -18587, 10, -4 }, { -7073, 10, -4 }, { -2656, 10, -4 }, { 9721, 10, -4 }, { -59267, 10, -4 }, { -10587, 10, -4 }, { -23247, 10, -4 } }, y { { -2056, 10, -4 }, { 9753, 10, -4 }, { 12664, 10, -4 }, { 25791, 10, -4 }, { 734, 10, -3 }, { -22154, 10, -4 }, { -25437, 10, -4 }, { 283, 10, -3 }, { -14348, 10, -4 }, { -13193, 10, -4 }, { -5644, 10, -4 }, { 361, 10, -3 }, { 13414, 10, -4 }, { 15717, 10, -4 }, { -10408, 10, -4 }, { -1142, 10, -4 }, { 8809, 10, -4 }, { 4957, 10, -4 }, { -26956, 10, -4 }, { -8535, 10, -4 }, { -17709, 10, -4 }, { -21798, 10, -4 }, { 1519, 10, -3 }, { -15592, 10, -4 }, { -36888, 10, -4 }, { -35362, 10, -4 }, { -8683, 10, -4 }, { 19607, 10, -4 }, { -6899, 10, -4 }, { -13954, 10, -4 }, { 20626, 10, -4 }, { 3431, 10, -4 }, { 29461, 10, -4 }, { -3624, 10, -4 }, { 1401, 10, -3 }, { 30481, 10, -4 }, { 5068, 10, -4 }, { 349, 10, -2 }, { 12723, 10, -4 }, { -14099, 10, -4 }, { 9065, 10, -4 }, { -2119, 10, -4 }, { 22655, 10, -4 }, { 18538, 10, -4 }, { 23474, 10, -4 }, { -13045, 10, -4 }, { -2848, 10, -4 }, { 13646, 10, -4 }, { 19337, 10, -4 }, { -24989, 10, -4 }, { -28383, 10, -4 }, { -43804, 10, -4 }, { -32737, 10, -4 }, { -43022, 10, -4 }, { -44347, 10, -4 }, { -387, 10, -2 }, { -29923, 10, -4 }, { -16789, 10, -4 }, { -4525, 10, -4 }, { -1105, 10, -4 }, { -7991, 10, -4 }, { -20485, 10, -4 }, { 17453, 10, -4 }, { 33042, 10, -4 }, { 18637, 10, -4 }, { 3261, 10, -4 }, { 15856, 10, -4 }, { 13087, 10, -4 }, { 34739, 10, -4 }, { 42575, 10, -4 } }, z { { 26527, 10, -4 }, { -29176, 10, -4 }, { -23525, 10, -4 }, { -15553, 10, -4 }, { 16893, 10, -4 }, { -2028, 10, -3 }, { -11012, 10, -4 }, { -1294, 10, -4 }, { 2382, 10, -4 }, { 8681, 10, -4 }, { -678, 10, -3 }, { -6825, 10, -4 }, { 4432, 10, -4 }, { 3417, 10, -4 }, { -20965, 10, -4 }, { 1183, 10, -4 }, { 2284, 10, -4 }, { 4777, 10, -4 }, { 1763, 10, -4 }, { 6074, 10, -4 }, { 4803, 10, -4 }, { -721, 10, -4 }, { 597, 10, -3 }, { 2764, 10, -4 }, { 1363, 10, -3 }, { -106, 10, -2 }, { 20974, 10, -4 }, { -5189, 10, -4 }, { -7987, 10, -4 }, { 14424, 10, -4 }, { 18536, 10, -4 }, { -7078, 10, -4 }, { -3783, 10, -4 }, { 15332, 10, -4 }, { -18813, 10, -4 }, { 19942, 10, -4 }, { 4582, 10, -4 }, { 8783, 10, -4 }, { -18574, 10, -4 }, { 0, 10, 0 }, { -16317, 10, -4 }, { -5365, 10, -4 }, { 3507, 10, -4 }, { 1316, 10, -3 }, { -4001, 10, -4 }, { -26182, 10, -4 }, { -26812, 10, -4 }, { 23905, 10, -4 }, { 109, 10, -3 }, { -2942, 10, -3 }, { 581, 10, -3 }, { 12618, 10, -4 }, { 23643, 10, -4 }, { 13645, 10, -4 }, { -11582, 10, -4 }, { -9751, 10, -4 }, { -20066, 10, -4 }, { 26476, 10, -4 }, { 27856, 10, -4 }, { 18586, 10, -4 }, { -1701, 10, -3 }, { 23015, 10, -4 }, { 27338, 10, -4 }, { -12372, 10, -4 }, { -26369, 10, -4 }, { -19065, 10, -4 }, { -21881, 10, -4 }, { 5388, 10, -4 }, { 2972, 10, -3 }, { 9876, 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 "040151AA00000001" }, { 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 { 1565467, 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 { 55821, 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 18334013883462861539", "10190206 1 18340212899528489908", "10290309 65 18260832553423018507", "11135926 11 18272373057754147254", "11513181 2 17843405085856971775", "12107698 1 16732990864320692517", "12156800 1 8560132158569910517", "12788726 201 18201431416093247720", "13726171 33 17968655991653505481", "13911987 19 18339634560839115919", "13947920 24 18187075110049862157", "14294032 229 17386845007469216028", "14930077 153 17676784161881284844", "14931854 50 18268129995401508429", "14955137 171 18267887136153905067", "15183329 4 18201721747588168358", "15274700 242 18262799545174519633", "15276724 80 18200604605166751214", "15328829 1 17750218258915095320", "15484559 13 15965983247637652345", "17980427 23 15984002447519086986", "18603816 31 16415198923638961126", "19958102 18 18338803295514751214", "23559900 14 18271239530069634144", "469060 322 17241060837318148100", "508706 21 18116700997627035179", "5171179 24 17911223241819651472", "7226269 152 18410009957335461608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74096, 10, -2 }, { 1556, 10, -2 }, { 382, 10, -2 }, { 218, 10, -2 }, { 2267, 10, -2 }, { 37, 10, -2 }, { 54, 10, -2 }, { -93, 10, -2 }, { 264, 10, -2 }, { -314, 10, -2 }, { -25, 10, -2 }, { -218, 10, -2 }, { -47, 10, -2 }, { 259, 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 { 1607565, 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 { 4085, 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 { 1, 45, 137, 8, 142, 50, 121, 91, 80, 134, 46, 85, 49, 116, 55, 86, 114, 141, 44, 123, 100, 18, 84, 129, 83, 130, 119, 138, 26, 74, 105, 136, 5, 96, 16, 112, 60, 51, 118, 101, 76, 122, 128, 98, 28, 120, 126, 7, 38, 54, 95, 39, 124, 145, 125, 67, 144, 71, 140, 102, 88, 41, 146, 69, 27, 132, 117, 93, 70, 78, 63, 103, 72, 47, 143, 82, 111, 3, 37, 133, 99, 62, 92, 90, 107, 106, 53, 127, 48, 23, 139, 64, 73, 81, 52, 14, 34, 30, 56, 10, 108, 42, 77, 17, 89, 135, 79, 115, 110, 36, 113, 13, 58, 65, 94, 12, 6, 35, 66, 19, 43, 87, 131, 109, 68, 75, 20, 61, 11, 2, 104, 9, 59, 4, 32, 40, 15, 29, 57, 21, 25, 31, 22, 97, 24, 33 } } } } }, 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 { "45", "1 -0.19", "10 -0.48", "11 0.37", "13 0.28", "14 0.37", "15 0.28", "16 0.41", "17 -0.15", "19 0.2", "2 -0.34", "20 0.12", "21 0.16", "22 0.57", "24 -0.14", "27 0.3", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.19", "35 0.14", "36 -0.15", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "48 0.4", "49 0.15", "5 -0.68", "50 0.4", "51 0.15", "6 -0.68", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "8 -0.84", "9 -0.62" } }, { 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 { "11", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 19 25 26 hydrophobe", "3 8 9 16 cation", "5 8 11 12 13 14 rings", "6 23 28 31 33 36 38 rings", "6 24 29 30 32 34 37 rings", "6 9 16 17 18 20 21 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }