PC-Compounds ::= { { id { id cid 70789539 }, 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, s, o, o, o, n, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 6, 10, 24, 26, 18, 11, 32, 18, 24, 42, 19, 25, 22, 24, 13, 14, 12, 19, 18, 20, 16, 33, 17, 34, 16, 17, 21, 35, 36, 37, 25, 38, 39, 40, 41, 23, 26, 27, 28, 43, 44, 29, 45, 30, 46, 31, 47, 31, 48, 49 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 { { -31048, 10, -4 }, { 17126, 10, -4 }, { -23419, 10, -4 }, { -45518, 10, -4 }, { -789, 10, -4 }, { -26227, 10, -4 }, { 42, 10, -4 }, { -47913, 10, -4 }, { 22806, 10, -4 }, { -25167, 10, -4 }, { -30055, 10, -4 }, { -20727, 10, -4 }, { -12296, 10, -4 }, { -33412, 10, -4 }, { -15911, 10, -4 }, { -7668, 10, -4 }, { -28782, 10, -4 }, { -6206, 10, -4 }, { -43407, 10, -4 }, { -24975, 10, -4 }, { -10966, 10, -4 }, { 34361, 10, -4 }, { 4672, 10, -3 }, { 1308, 10, -3 }, { -38555, 10, -4 }, { 3325, 10, -3 }, { 58862, 10, -4 }, { 46587, 10, -4 }, { 70872, 10, -4 }, { 58596, 10, -4 }, { 70737, 10, -4 }, { -16916, 10, -4 }, { -5677, 10, -4 }, { -43474, 10, -4 }, { 2382, 10, -4 }, { -35278, 10, -4 }, { -51193, 10, -4 }, { -17991, 10, -4 }, { -17584, 10, -4 }, { -901, 10, -4 }, { -10591, 10, -4 }, { -5797, 10, -4 }, { -42381, 10, -4 }, { 40671, 10, -4 }, { 59374, 10, -4 }, { 37252, 10, -4 }, { 80327, 10, -4 }, { 58496, 10, -4 }, { 80087, 10, -4 } }, y { { 754, 10, -4 }, { -14477, 10, -4 }, { -329, 10, -4 }, { -124, 10, -4 }, { 23147, 10, -4 }, { 15031, 10, -4 }, { 378, 10, -3 }, { 19816, 10, -4 }, { 5325, 10, -4 }, { -11955, 10, -4 }, { 16629, 10, -4 }, { 16632, 10, -4 }, { -17087, 10, -4 }, { -16832, 10, -4 }, { -31974, 10, -4 }, { -27096, 10, -4 }, { -26841, 10, -4 }, { 14962, 10, -4 }, { 18241, 10, -4 }, { 18226, 10, -4 }, { -42681, 10, -4 }, { -2024, 10, -4 }, { 1753, 10, -4 }, { -312, 10, -4 }, { 19768, 10, -4 }, { -13104, 10, -4 }, { -1246, 10, -4 }, { 8419, 10, -4 }, { 2422, 10, -4 }, { 12087, 10, -4 }, { 9089, 10, -4 }, { 18683, 10, -4 }, { -13373, 10, -4 }, { -13003, 10, -4 }, { -30995, 10, -4 }, { -30572, 10, -4 }, { 18502, 10, -4 }, { 18319, 10, -4 }, { -51394, 10, -4 }, { -4604, 10, -3 }, { -38991, 10, -4 }, { -2209, 10, -4 }, { 21053, 10, -4 }, { -20436, 10, -4 }, { -6266, 10, -4 }, { 10824, 10, -4 }, { 126, 10, -4 }, { 1727, 10, -3 }, { 11952, 10, -4 } }, z { { -23412, 10, -4 }, { 20153, 10, -4 }, { -35707, 10, -4 }, { -23814, 10, -4 }, { -1148, 10, -4 }, { -15059, 10, -4 }, { 12269, 10, -4 }, { 14584, 10, -4 }, { 4536, 10, -4 }, { -12586, 10, -4 }, { -1399, 10, -4 }, { 8913, 10, -4 }, { -14184, 10, -4 }, { -2444, 10, -4 }, { 4497, 10, -4 }, { -5643, 10, -4 }, { 6096, 10, -4 }, { 6205, 10, -4 }, { 1936, 10, -4 }, { 22056, 10, -4 }, { 13626, 10, -4 }, { 6339, 10, -4 }, { 77, 10, -4 }, { 1135, 10, -3 }, { 24341, 10, -4 }, { 14476, 10, -4 }, { 6253, 10, -4 }, { -12174, 10, -4 }, { 18, 10, -3 }, { -18249, 10, -4 }, { -12071, 10, -4 }, { -17441, 10, -4 }, { -21954, 10, -4 }, { -1016, 10, -4 }, { -7019, 10, -4 }, { 1397, 10, -3 }, { -562, 10, -3 }, { 30357, 10, -4 }, { 13193, 10, -4 }, { 10911, 10, -4 }, { 23927, 10, -4 }, { 1806, 10, -3 }, { 34412, 10, -4 }, { 17319, 10, -4 }, { 1588, 10, -3 }, { -17206, 10, -4 }, { 5005, 10, -4 }, { -27793, 10, -4 }, { -16798, 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 "043829A300000001" }, { 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 { 76416, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50767, 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 { "107951 10 18271536303519133047", "12156800 1 17759572989311457475", "12616971 3 17967535662671926768", "12788726 201 18271513217705829136", "13135754 10 18127715879017302603", "13583140 156 16660639605576776016", "13911987 19 18261948549298377813", "14114206 34 18270099271707273477", "14251757 5 18189612920399705378", "14840074 17 18260836959906047876", "15183329 4 18408318862077960710", "15361156 5 17704076222442479032", "19958102 18 18409445856974766574", "23559900 14 16415184668515885208", "3383291 50 17703787050704487167", "3411729 13 17556030082939637113", "3459 110 12252192891654211670", "3459 83 18264485093128715146", "3610482 184 18271261464620549780", "469060 322 16950850309613171819", "484985 159 18338801220982451371", "497634 4 18188212112320168182", "508706 21 16773789312177978364", "59755656 520 18338807723456975032", "6034566 193 18260546676193700893", "7237137 82 18261953063166327694", "7288768 16 18340499863236105843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60813, 10, -2 }, { 1355, 10, -2 }, { 346, 10, -2 }, { 256, 10, -2 }, { 2787, 10, -2 }, { 336, 10, -2 }, { 116, 10, -2 }, { -645, 10, -2 }, { 346, 10, -2 }, { -442, 10, -2 }, { -141, 10, -2 }, { -245, 10, -2 }, { -53, 10, -2 }, { -243, 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 { 130588, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 135, 105, 106, 134, 149, 22, 32, 41, 100, 107, 10, 90, 72, 85, 53, 144, 139, 108, 141, 78, 88, 96, 81, 19, 73, 131, 46, 93, 3, 28, 47, 51, 74, 117, 16, 84, 91, 103, 83, 43, 122, 17, 82, 20, 136, 67, 34, 116, 55, 118, 57, 133, 146, 119, 59, 132, 124, 71, 39, 50, 42, 143, 24, 7, 54, 77, 60, 102, 130, 9, 29, 70, 147, 80, 40, 98, 49, 121, 62, 79, 45, 97, 30, 69, 44, 142, 87, 138, 125, 8, 112, 86, 68, 92, 64, 11, 123, 94, 25, 110, 6, 56, 58, 109, 36, 63, 75, 26, 126, 111, 127, 115, 4, 148, 145, 120, 48, 99, 89, 2, 140, 104, 76, 31, 33, 113, 23, 18, 52, 101, 35, 61, 12, 21, 137, 66, 95, 65, 38, 114, 27, 15, 5, 37, 150, 128, 14, 129, 13 } } } } }, 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 { "46", "1 1.45", "10 -0.01", "11 0.2", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.54", "19 0.16", "2 -0.08", "20 -0.15", "21 0.14", "22 0.17", "23 0.05", "24 0.44", "25 0.16", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.42", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.76", "7 -0.49", "8 -0.62", "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 { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 2 9 22 24 26 rings", "6 10 13 14 15 16 17 rings", "6 23 27 28 29 30 31 rings", "6 8 11 12 19 20 25 rings" } } }, count { heavy-atom 31, 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 8 } } }