PC-Compounds ::= { { id { id cid 60193604 }, 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 }, element { br, 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, 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, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 3, 6, 18, 23, 60, 22, 9, 15, 10, 22, 45, 19, 21, 11, 17, 33, 12, 13, 34, 16, 19, 14, 35, 36, 14, 37, 38, 41, 42, 16, 39, 40, 20, 23, 43, 44, 24, 25, 26, 27, 21, 46, 22, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 28, 29, 30, 58, 31, 59, 32, 32, 61, 62 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 18, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 11, bottom 17, below 33, 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 }, conformers { { x { { -426, 10, -3 }, { -41534, 10, -4 }, { -48585, 10, -4 }, { -24949, 10, -4 }, { 33039, 10, -4 }, { -27962, 10, -4 }, { 42242, 10, -4 }, { 17764, 10, -4 }, { -20191, 10, -4 }, { 56256, 10, -4 }, { -5935, 10, -4 }, { 66624, 10, -4 }, { 62298, 10, -4 }, { 75352, 10, -4 }, { -18604, 10, -4 }, { -5028, 10, -4 }, { -25076, 10, -4 }, { -50811, 10, -4 }, { 5591, 10, -4 }, { 7149, 10, -4 }, { 18214, 10, -4 }, { 3146, 10, -3 }, { -20215, 10, -4 }, { -48439, 10, -4 }, { -45905, 10, -4 }, { -65679, 10, -4 }, { 5903, 10, -4 }, { 1457, 10, -4 }, { 10644, 10, -4 }, { 1752, 10, -4 }, { 10937, 10, -4 }, { 6493, 10, -4 }, { -21627, 10, -4 }, { 57757, 10, -4 }, { 7095, 10, -3 }, { 63315, 10, -4 }, { 57704, 10, -4 }, { 6301, 10, -3 }, { -20234, 10, -4 }, { -19041, 10, -4 }, { 82172, 10, -4 }, { 80923, 10, -4 }, { -19946, 10, -4 }, { -35206, 10, -4 }, { 40122, 10, -4 }, { 7815, 10, -4 }, { -9345, 10, -4 }, { -2372, 10, -3 }, { -54784, 10, -4 }, { -38159, 10, -4 }, { -50921, 10, -4 }, { -53231, 10, -4 }, { -45404, 10, -4 }, { -36605, 10, -4 }, { -71766, 10, -4 }, { -6777, 10, -3 }, { -69248, 10, -4 }, { -215, 10, -3 }, { 14121, 10, -4 }, { -21676, 10, -4 }, { 14617, 10, -4 }, { 6788, 10, -4 } }, y { { 5026, 10, -3 }, { -11477, 10, -4 }, { 1527, 10, -4 }, { 17468, 10, -4 }, { -31904, 10, -4 }, { -10121, 10, -4 }, { -10723, 10, -4 }, { -144, 10, -4 }, { 2506, 10, -4 }, { -15155, 10, -4 }, { -1741, 10, -4 }, { -3783, 10, -4 }, { -2091, 10, -3 }, { -13581, 10, -4 }, { -21495, 10, -4 }, { -15603, 10, -4 }, { 12162, 10, -4 }, { -20594, 10, -4 }, { 5631, 10, -4 }, { -21972, 10, -4 }, { -13741, 10, -4 }, { -19566, 10, -4 }, { 8011, 10, -4 }, { -35611, 10, -4 }, { -16099, 10, -4 }, { -17309, 10, -4 }, { 20049, 10, -4 }, { 26951, 10, -4 }, { 27092, 10, -4 }, { 40895, 10, -4 }, { 41036, 10, -4 }, { 47939, 10, -4 }, { 686, 10, -3 }, { -21537, 10, -4 }, { -354, 10, -4 }, { 4934, 10, -4 }, { -17227, 10, -4 }, { -31808, 10, -4 }, { -29009, 10, -4 }, { -26228, 10, -4 }, { -19563, 10, -4 }, { -9224, 10, -4 }, { 21711, 10, -4 }, { 16039, 10, -4 }, { -771, 10, -4 }, { -32781, 10, -4 }, { 8047, 10, -4 }, { -18, 10, -2 }, { -41356, 10, -4 }, { -38698, 10, -4 }, { -38818, 10, -4 }, { -19365, 10, -4 }, { -5192, 10, -4 }, { -20629, 10, -4 }, { -23055, 10, -4 }, { -6706, 10, -4 }, { -19715, 10, -4 }, { 21507, 10, -4 }, { 21888, 10, -4 }, { 1468, 10, -3 }, { 4652, 10, -3 }, { 58804, 10, -4 } }, z { { 27292, 10, -4 }, { -6881, 10, -4 }, { -9267, 10, -4 }, { -30604, 10, -4 }, { -1675, 10, -4 }, { 2691, 10, -4 }, { -348, 10, -3 }, { -956, 10, -4 }, { 3447, 10, -4 }, { -4739, 10, -4 }, { 1719, 10, -4 }, { -3618, 10, -4 }, { 8238, 10, -4 }, { 4502, 10, -4 }, { 3911, 10, -4 }, { 1982, 10, -4 }, { -736, 10, -3 }, { 57, 10, -2 }, { 303, 10, -4 }, { 801, 10, -4 }, { -679, 10, -4 }, { -2014, 10, -4 }, { -21115, 10, -4 }, { 3843, 10, -4 }, { 19498, 10, -4 }, { 4046, 10, -4 }, { 527, 10, -4 }, { 11803, 10, -4 }, { -10542, 10, -4 }, { 12014, 10, -4 }, { -10333, 10, -4 }, { 946, 10, -4 }, { 13402, 10, -4 }, { -13536, 10, -4 }, { -13053, 10, -4 }, { 2154, 10, -4 }, { 1749, 10, -3 }, { 8723, 10, -4 }, { -3899, 10, -4 }, { 13753, 10, -4 }, { -1649, 10, -4 }, { 12831, 10, -4 }, { -5505, 10, -4 }, { -6598, 10, -4 }, { -3662, 10, -4 }, { 1059, 10, -4 }, { -22055, 10, -4 }, { -24351, 10, -4 }, { 10699, 10, -4 }, { 5839, 10, -4 }, { -6344, 10, -4 }, { 2702, 10, -3 }, { 20595, 10, -4 }, { 2296, 10, -3 }, { 11125, 10, -4 }, { 5881, 10, -4 }, { -6039, 10, -4 }, { 20508, 10, -4 }, { -19435, 10, -4 }, { -39326, 10, -4 }, { -18955, 10, -4 }, { 945, 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 "03967B4400000001" }, { 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 { 1214393, 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 { 55902, 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 { "10032420 55 17604132796920035491", "10411042 1 18410295826011234666", "10675989 125 16964622457624679421", "10930396 42 18194655217117322562", "1100329 8 18340215068693138137", "11115154 58 17699252557773820797", "12166972 35 17894635872575622598", "12403259 226 18261388988057919615", "12516196 113 18411984667608851922", "12788726 201 17980741771693569096", "13140716 1 18338230445112852555", "13540713 4 18043239353353087143", "140371 6 18337682919014809886", "14068700 675 18272934955171101443", "14068700 686 18128257788453766710", "14840074 17 17847057788185967286", "14955137 171 18341329006492958664", "15927050 60 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"2019.06.18" }, value fvec { { 63579, 10, -2 }, { 1332, 10, -2 }, { 616, 10, -2 }, { 169, 10, -2 }, { 1267, 10, -2 }, { 98, 10, -1 }, { -27, 10, -2 }, { -1843, 10, -2 }, { 162, 10, -2 }, { 9, 10, -1 }, { 272, 10, -2 }, { -149, 10, -2 }, { 203, 10, -2 }, { 64, 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 { 1336875, 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 { 3659, 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, 11, 18, 9, 16, 17, 13, 12, 7, 14, 19, 3, 8, 2, 15, 10, 5, 6, 4 } } } } }, 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 -0.11", "10 0.22", "11 -0.14", "15 0.41", "16 -0.14", "18 0.19", "19 0.31", "2 0.37", "20 -0.15", "21 0.4", "22 0.54", "23 0.28", "28 -0.15", "29 -0.15", "3 -0.5", "30 0.11", "31 -0.15", "32 -0.15", "4 -0.68", "45 0.37", "46 0.15", "5 -0.57", "58 0.15", "59 0.15", "6 -0.6", "60 0.4", "61 0.15", "62 0.15", "7 -0.65", "8 -0.62", "9 0.41" } }, { 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 { 94, 10, -1 } }, { 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 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 10 12 13 14 rings", "4 18 24 25 26 hydrophobe", "5 6 9 11 15 16 rings", "6 27 28 29 30 31 32 rings", "6 8 11 16 19 20 21 rings" } } }, count { heavy-atom 32, 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 2 } } }