PC-Compounds ::= { { id { id cid 58797266 }, 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 }, element { o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 23, 26, 31, 10, 12, 38, 11, 18, 19, 12, 15, 16, 23, 24, 14, 15, 23, 25, 54, 10, 11, 32, 33, 34, 35, 36, 37, 13, 14, 17, 20, 16, 39, 40, 21, 41, 42, 43, 44, 45, 46, 47, 22, 48, 22, 49, 50, 51, 52, 53, 26, 27, 28, 29, 55, 30, 56, 30, 57, 58, 59, 60, 61 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 12577, 10, -4 }, { 23379, 10, -4 }, { -15967, 10, -4 }, { 2393, 10, -3 }, { -13251, 10, -4 }, { -4722, 10, -4 }, { -32399, 10, -4 }, { 13868, 10, -4 }, { 1308, 10, -4 }, { -1874, 10, -4 }, { 16219, 10, -4 }, { -21749, 10, -4 }, { -35598, 10, -4 }, { -40603, 10, -4 }, { -19171, 10, -4 }, { -10139, 10, -4 }, { -4427, 10, -3 }, { 2324, 10, -3 }, { 37868, 10, -4 }, { -54416, 10, -4 }, { -5803, 10, -3 }, { -63106, 10, -4 }, { 7817, 10, -4 }, { -12784, 10, -4 }, { 27728, 10, -4 }, { 32203, 10, -4 }, { 36929, 10, -4 }, { 4588, 10, -3 }, { 50607, 10, -4 }, { 55082, 10, -4 }, { 19446, 10, -4 }, { -3842, 10, -4 }, { -2959, 10, -4 }, { 2831, 10, -4 }, { 2366, 10, -4 }, { 17651, 10, -4 }, { 19599, 10, -4 }, { -21274, 10, -4 }, { -2298, 10, -4 }, { -15714, 10, -4 }, { -40743, 10, -4 }, { 28807, 10, -4 }, { 27381, 10, -4 }, { 12928, 10, -4 }, { 42741, 10, -4 }, { 43598, 10, -4 }, { 38504, 10, -4 }, { -58642, 10, -4 }, { -64767, 10, -4 }, { -73836, 10, -4 }, { -14017, 10, -4 }, { -7909, 10, -4 }, { -22556, 10, -4 }, { 7896, 10, -4 }, { 34105, 10, -4 }, { 49441, 10, -4 }, { 57782, 10, -4 }, { 6573, 10, -3 }, { 11459, 10, -4 }, { 27892, 10, -4 }, { 15667, 10, -4 } }, y { { 32508, 10, -4 }, { -4889, 10, -4 }, { -19985, 10, -4 }, { -36819, 10, -4 }, { 2359, 10, -4 }, { 31363, 10, -4 }, { 16053, 10, -4 }, { 16963, 10, -4 }, { -35785, 10, -4 }, { -2183, 10, -3 }, { -38526, 10, -4 }, { -7713, 10, -4 }, { -6675, 10, -4 }, { 5783, 10, -4 }, { 13783, 10, -4 }, { 25221, 10, -4 }, { -17343, 10, -4 }, { -48894, 10, -4 }, { -33573, 10, -4 }, { 7205, 10, -4 }, { -15643, 10, -4 }, { -3354, 10, -4 }, { 27345, 10, -4 }, { 41963, 10, -4 }, { 1441, 10, -3 }, { 3528, 10, -4 }, { 22899, 10, -4 }, { 1132, 10, -4 }, { 20504, 10, -4 }, { 9621, 10, -4 }, { -1611, 10, -4 }, { -37145, 10, -4 }, { -43348, 10, -4 }, { -2048, 10, -3 }, { -1435, 10, -3 }, { -48482, 10, -4 }, { -3135, 10, -3 }, { -28305, 10, -4 }, { 22023, 10, -4 }, { 32893, 10, -4 }, { -27053, 10, -4 }, { -47442, 10, -4 }, { -57666, 10, -4 }, { -51133, 10, -4 }, { -41466, 10, -4 }, { -32069, 10, -4 }, { -24206, 10, -4 }, { 16723, 10, -4 }, { -23845, 10, -4 }, { -1941, 10, -4 }, { 50085, 10, -4 }, { 45871, 10, -4 }, { 37892, 10, -4 }, { 10381, 10, -4 }, { 31655, 10, -4 }, { -7324, 10, -4 }, { 27143, 10, -4 }, { 7763, 10, -4 }, { -8457, 10, -4 }, { -2881, 10, -4 }, { 8641, 10, -4 } }, z { { 18698, 10, -4 }, { -13613, 10, -4 }, { 5086, 10, -4 }, { 1597, 10, -4 }, { -1769, 10, -4 }, { 3089, 10, -4 }, { -6921, 10, -4 }, { 1436, 10, -4 }, { 11664, 10, -4 }, { 6306, 10, -4 }, { 13851, 10, -4 }, { 988, 10, -4 }, { 31, 10, -4 }, { -4089, 10, -4 }, { -5608, 10, -4 }, { -8767, 10, -4 }, { 2966, 10, -4 }, { -6655, 10, -4 }, { 4683, 10, -4 }, { -5164, 10, -4 }, { 1807, 10, -4 }, { -2264, 10, -4 }, { 8564, 10, -4 }, { 9227, 10, -4 }, { -33, 10, -4 }, { -7521, 10, -4 }, { 6119, 10, -4 }, { -8859, 10, -4 }, { 4782, 10, -4 }, { -2707, 10, -4 }, { -26922, 10, -4 }, { 21269, 10, -4 }, { 4956, 10, -4 }, { -3493, 10, -4 }, { 13116, 10, -4 }, { 18247, 10, -4 }, { 21452, 10, -4 }, { 2752, 10, -4 }, { -15699, 10, -4 }, { -14301, 10, -4 }, { 6299, 10, -4 }, { -15983, 10, -4 }, { -155, 10, -3 }, { -957, 10, -3 }, { 10523, 10, -4 }, { -4533, 10, -4 }, { 10329, 10, -4 }, { -8328, 10, -4 }, { 4093, 10, -4 }, { -3188, 10, -4 }, { 2008, 10, -4 }, { 18191, 10, -4 }, { 11963, 10, -4 }, { -3465, 10, -4 }, { 1183, 10, -3 }, { -1468, 10, -3 }, { 9517, 10, -4 }, { -376, 10, -3 }, { -29907, 10, -4 }, { -33766, 10, -4 }, { -27517, 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 "03812CD200000001" }, { 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 { 1070921, 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 { 50918, 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 { "10006869 2 18269835307871202957", "11578080 2 17096907098438679559", "13402501 40 18340206404978892485", "13615921 28 17907564836063412534", "14725015 67 18342168986480625048", "14747282 125 18054758910670175258", "14931854 50 18264500498806894518", "15351339 4 18336823074545313896", "16728300 4 17680111189809444818", "17909252 39 18269556040212582402", "19930381 70 18409164407134642323", "20028762 73 17980479293827304791", "20642791 13 18201166481083793937", "23559900 14 18334014986235559989", "25222932 49 18270958050407455959", "3004659 81 18187927339178410804", "3298306 158 18409165553827743091", "3737641 26 18337962190451719273", "463206 1 18409729590450465103", "5265222 85 18044665427960037412", "59755656 215 18334579040333679926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59634, 10, -2 }, { 1166, 10, -2 }, { 59, 10, -1 }, { 133, 10, -2 }, { 852, 10, -2 }, { 415, 10, -2 }, { -43, 10, -2 }, { 2, 10, -1 }, { -144, 10, -2 }, { -47, 10, -1 }, { 232, 10, -2 }, { -96, 10, -2 }, { -8, 10, -2 }, { 68, 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 { 1255103, 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 { 3347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 16, 178, 63, 167, 107, 51, 97, 188, 80, 119, 7, 151, 140, 8, 90, 46, 49, 32, 127, 67, 182, 169, 54, 89, 159, 79, 14, 75, 175, 92, 106, 143, 145, 111, 22, 132, 99, 181, 28, 162, 134, 98, 105, 9, 19, 70, 160, 43, 150, 55, 115, 13, 168, 174, 65, 118, 66, 112, 77, 141, 120, 157, 104, 122, 113, 136, 58, 12, 135, 146, 170, 103, 86, 85, 186, 130, 48, 116, 26, 110, 163, 59, 76, 156, 123, 189, 95, 11, 47, 25, 93, 139, 190, 155, 108, 124, 29, 184, 172, 78, 33, 56, 81, 31, 24, 148, 161, 180, 144, 45, 64, 173, 166, 17, 39, 191, 57, 158, 138, 53, 179, 5, 91, 23, 30, 153, 84, 83, 165, 21, 109, 41, 44, 154, 88, 101, 42, 34, 38, 10, 96, 117, 27, 68, 87, 60, 102, 4, 74, 176, 133, 100, 121, 192, 126, 18, 62, 129, 149, 50, 35, 125, 61, 187, 183, 137, 40, 20, 2, 171, 36, 185, 128, 152, 194, 177, 69, 73, 6, 37, 15, 71, 52, 131, 3, 164, 142, 147, 82, 114, 193, 72 } } } } }, 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 { "39", "1 -0.57", "10 0.37", "11 0.27", "12 0.41", "14 0.31", "15 0.48", "16 0.44", "17 -0.15", "18 0.27", "19 0.27", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.69", "24 0.3", "25 0.12", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 0.28", "38 0.4", "4 -0.81", "41 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.62", "8 -0.55" } }, { 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 { 11, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 8 donor", "3 3 5 12 cation", "3 5 7 15 cation", "6 13 14 17 20 21 22 rings", "6 25 26 27 28 29 30 rings", "6 5 7 12 13 14 15 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 16 } } }