PC-Compounds ::= { { id { id cid 60385947 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 19, 14, 22, 25, 23, 26, 8, 10, 11, 9, 14, 35, 16, 17, 9, 27, 28, 29, 30, 12, 31, 32, 13, 33, 34, 36, 37, 38, 39, 40, 41, 15, 16, 42, 43, 19, 18, 20, 21, 44, 22, 45, 24, 46, 23, 24, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 3326, 10, -4 }, { -43455, 10, -4 }, { 4411, 10, -3 }, { 57215, 10, -4 }, { -36106, 10, -4 }, { -3126, 10, -3 }, { -101, 10, -3 }, { -35262, 10, -4 }, { -39701, 10, -4 }, { -49952, 10, -4 }, { -27544, 10, -4 }, { -5111, 10, -3 }, { -13108, 10, -4 }, { -33869, 10, -4 }, { -23408, 10, -4 }, { -12018, 10, -4 }, { 7712, 10, -4 }, { 20483, 10, -4 }, { -115, 10, -2 }, { 26244, 10, -4 }, { 27061, 10, -4 }, { 38582, 10, -4 }, { 45161, 10, -4 }, { 39401, 10, -4 }, { 3674, 10, -3 }, { 63267, 10, -4 }, { -25091, 10, -4 }, { -41245, 10, -4 }, { -38808, 10, -4 }, { -50145, 10, -4 }, { -54048, 10, -4 }, { -56394, 10, -4 }, { -30997, 10, -4 }, { -27409, 10, -4 }, { -22968, 10, -4 }, { -4588, 10, -3 }, { -47357, 10, -4 }, { -6166, 10, -3 }, { -9941, 10, -4 }, { -11185, 10, -4 }, { -6544, 10, -4 }, { -19463, 10, -4 }, { -28422, 10, -4 }, { -18865, 10, -4 }, { 20776, 10, -4 }, { 23002, 10, -4 }, { 43909, 10, -4 }, { 35627, 10, -4 }, { 27138, 10, -4 }, { 42599, 10, -4 }, { 72771, 10, -4 }, { 65656, 10, -4 }, { 57206, 10, -4 } }, y { { 15448, 10, -4 }, { 1296, 10, -3 }, { 1185, 10, -4 }, { -12325, 10, -4 }, { -16226, 10, -4 }, { 7539, 10, -4 }, { 1524, 10, -3 }, { -16521, 10, -4 }, { -3183, 10, -4 }, { -18011, 10, -4 }, { -26552, 10, -4 }, { -17121, 10, -4 }, { -24853, 10, -4 }, { 14833, 10, -4 }, { 25558, 10, -4 }, { 20968, 10, -4 }, { 11945, 10, -4 }, { 5694, 10, -4 }, { 2194, 10, -3 }, { 6435, 10, -4 }, { -1084, 10, -4 }, { 394, 10, -4 }, { -6385, 10, -4 }, { -7123, 10, -4 }, { 8295, 10, -4 }, { -1905, 10, -3 }, { -1798, 10, -3 }, { -24699, 10, -4 }, { -3514, 10, -4 }, { -846, 10, -4 }, { -27624, 10, -4 }, { -10209, 10, -4 }, { -36664, 10, -4 }, { -2569, 10, -3 }, { 9657, 10, -4 }, { -8356, 10, -4 }, { -26088, 10, -4 }, { -16167, 10, -4 }, { -14372, 10, -4 }, { -29032, 10, -4 }, { -30305, 10, -4 }, { 29141, 10, -4 }, { 34143, 10, -4 }, { 26002, 10, -4 }, { 1185, 10, -3 }, { -2261, 10, -4 }, { -12265, 10, -4 }, { 18878, 10, -4 }, { 3473, 10, -4 }, { 7906, 10, -4 }, { -23163, 10, -4 }, { -12119, 10, -4 }, { -27524, 10, -4 } }, z { { -24899, 10, -4 }, { -1856, 10, -4 }, { 21353, 10, -4 }, { 9, 10, -2 }, { 1249, 10, -4 }, { 17149, 10, -4 }, { 584, 10, -4 }, { 15847, 10, -4 }, { 21671, 10, -4 }, { -3106, 10, -4 }, { -4576, 10, -4 }, { -18228, 10, -4 }, { -155, 10, -4 }, { 5592, 10, -4 }, { 3235, 10, -4 }, { -5481, 10, -4 }, { -8682, 10, -4 }, { -6173, 10, -4 }, { -19229, 10, -4 }, { 6509, 10, -4 }, { -16437, 10, -4 }, { 8928, 10, -4 }, { -1335, 10, -4 }, { -14018, 10, -4 }, { 31283, 10, -4 }, { -10127, 10, -4 }, { 19574, 10, -4 }, { 20065, 10, -4 }, { 32588, 10, -4 }, { 19393, 10, -4 }, { 26, 10, -3 }, { 107, 10, -3 }, { -2081, 10, -4 }, { -1549, 10, -3 }, { 22622, 10, -4 }, { -22204, 10, -4 }, { -23255, 10, -4 }, { -21035, 10, -4 }, { -351, 10, -4 }, { 9772, 10, -4 }, { -704, 10, -3 }, { 12821, 10, -4 }, { -1398, 10, -4 }, { -26017, 10, -4 }, { 14157, 10, -4 }, { -26438, 10, -4 }, { -22437, 10, -4 }, { 28686, 10, -4 }, { 33417, 10, -4 }, { 40526, 10, -4 }, { -6568, 10, -4 }, { -18266, 10, -4 }, { -13506, 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 "03996A9B0000003D" }, { 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 { 675041, 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 { 40601, 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 { "10291535 26 9511164249206964556", "11045977 3 17989202612363992936", "11135609 201 15050301623441586210", "11370993 144 17345769489967898265", "11552529 35 18411700954663815464", "12166972 35 18116432734038494199", "12293681 4 17559681642348272536", "12553582 1 17603589633658887656", "12633257 1 17845953878142382417", "13583140 156 17275102786718732380", "13782708 43 18201159854576659950", "13828863 39 16198739357747186736", "13947920 75 18113338609517515938", "14848178 5 18337950203187537431", "14950920 106 17275387598848128626", "15163728 17 9007062365612581272", "15537594 2 16733562515282107832", "17809404 112 17461990261552915897", "20775530 9 17543076031798803903", "208703 8 17822307802323538266", "23559900 14 18412827992953535580", "23598288 3 16734661962690992356", "3027735 51 18335126563096811871", "328310 18 11963396236416570534", "339767 52 17894623777414752322", "3459 110 17203325641107421384", "484985 159 18410004412933986295", "508706 21 18336837398414876111", "5104073 3 15911892000431440566", "602551 16 18410858742037109374", "7495541 125 18342179939084793540", "7970288 3 17896339054172600019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 1279, 10, -2 }, { 291, 10, -2 }, { 246, 10, -2 }, { 754, 10, -2 }, { 9, 10, -2 }, { -108, 10, -2 }, { 862, 10, -2 }, { -96, 10, -2 }, { -299, 10, -2 }, { 96, 10, -2 }, { 94, 10, -2 }, { -43, 10, -2 }, { 17, 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 { 1031446, 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 { 2977, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 61, 48, 64, 1, 42, 49, 12, 41, 101, 51, 70, 20, 74, 106, 98, 34, 8, 53, 32, 57, 46, 24, 16, 87, 91, 30, 44, 85, 56, 81, 84, 108, 43, 55, 10, 102, 65, 52, 67, 29, 19, 82, 5, 73, 90, 71, 25, 97, 69, 79, 95, 35, 45, 77, 107, 96, 15, 80, 78, 38, 36, 40, 72, 31, 59, 13, 86, 100, 27, 50, 109, 110, 103, 11, 37, 22, 7, 89, 104, 2, 47, 63, 26, 14, 111, 105, 28, 21, 92, 68, 76, 99, 18, 112, 62, 94, 58, 60, 93, 4, 88, 33, 75, 9, 39, 17, 6, 66, 83, 54, 3, 23 } } } } }, 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 { "29", "1 -0.08", "10 0.27", "11 0.27", "14 0.57", "15 0.24", "16 0.05", "17 0.33", "18 0.05", "19 -0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "35 0.37", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "6 -0.73", "7 -0.57", "8 0.27", "9 0.3" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 16 17 19 rings", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }