PC-Compounds ::= { { id { id cid 60193932 }, 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 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 23, 57, 25, 29, 32, 9, 13, 20, 16, 17, 25, 14, 22, 49, 9, 10, 11, 12, 33, 34, 14, 21, 16, 35, 36, 17, 37, 38, 14, 23, 39, 18, 19, 20, 40, 41, 42, 43, 44, 19, 45, 46, 47, 48, 22, 24, 26, 50, 51, 27, 52, 28, 29, 53, 29, 54, 30, 55, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 23, bottom 14, below 39, parity counterclockwise, 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 }, conformers { { x { { -9848, 10, -4 }, { -3813, 10, -3 }, { 45657, 10, -4 }, { -44212, 10, -4 }, { -4741, 10, -4 }, { 32006, 10, -4 }, { -32535, 10, -4 }, { 4285, 10, -4 }, { 523, 10, -3 }, { -10429, 10, -4 }, { 11801, 10, -4 }, { 10913, 10, -4 }, { -19, 10, -1 }, { -2048, 10, -3 }, { 12796, 10, -4 }, { 26965, 10, -4 }, { 26152, 10, -4 }, { 1632, 10, -3 }, { 18882, 10, -4 }, { -1594, 10, -4 }, { -16829, 10, -4 }, { -30625, 10, -4 }, { -24014, 10, -4 }, { -12366, 10, -4 }, { 41584, 10, -4 }, { -40061, 10, -4 }, { -21683, 10, -4 }, { 47112, 10, -4 }, { -35333, 10, -4 }, { 57378, 10, -4 }, { 62862, 10, -4 }, { -58065, 10, -4 }, { 3184, 10, -4 }, { 15319, 10, -4 }, { 8095, 10, -4 }, { 9831, 10, -4 }, { 8499, 10, -4 }, { 675, 10, -3 }, { -24835, 10, -4 }, { 19148, 10, -4 }, { 31588, 10, -4 }, { 29763, 10, -4 }, { 29261, 10, -4 }, { 30132, 10, -4 }, { 24894, 10, -4 }, { 8458, 10, -4 }, { 12587, 10, -4 }, { 29152, 10, -4 }, { -41538, 10, -4 }, { -21113, 10, -4 }, { -20138, 10, -4 }, { -1778, 10, -4 }, { -50536, 10, -4 }, { -18125, 10, -4 }, { 51811, 10, -4 }, { 38873, 10, -4 }, { -41112, 10, -4 }, { 65751, 10, -4 }, { 52939, 10, -4 }, { 54845, 10, -4 }, { 70215, 10, -4 }, { 67768, 10, -4 }, { -60678, 10, -4 }, { -61124, 10, -4 }, { -63673, 10, -4 } }, y { { 45978, 10, -4 }, { 29975, 10, -4 }, { -17337, 10, -4 }, { -44657, 10, -4 }, { 26888, 10, -4 }, { -6054, 10, -4 }, { 2388, 10, -4 }, { 3082, 10, -4 }, { 18097, 10, -4 }, { -771, 10, -4 }, { -56, 10, -2 }, { 1258, 10, -4 }, { 23534, 10, -4 }, { 8725, 10, -4 }, { 42601, 10, -4 }, { -3691, 10, -4 }, { 256, 10, -3 }, { 57056, 10, -4 }, { 50437, 10, -4 }, { 38675, 10, -4 }, { -13488, 10, -4 }, { -11159, 10, -4 }, { 29111, 10, -4 }, { -26783, 10, -4 }, { -15552, 10, -4 }, { -21387, 10, -4 }, { -37113, 10, -4 }, { -24046, 10, -4 }, { -34438, 10, -4 }, { -33862, 10, -4 }, { -43159, 10, -4 }, { -41267, 10, -4 }, { 18864, 10, -4 }, { 21991, 10, -4 }, { -3462, 10, -4 }, { -16227, 10, -4 }, { -8728, 10, -4 }, { 8398, 10, -4 }, { 27989, 10, -4 }, { 35559, 10, -4 }, { -10346, 10, -4 }, { 6513, 10, -4 }, { 12833, 10, -4 }, { 69, 10, -4 }, { 59355, 10, -4 }, { 64492, 10, -4 }, { 53256, 10, -4 }, { 4826, 10, -3 }, { 6982, 10, -4 }, { 22828, 10, -4 }, { 39215, 10, -4 }, { -29178, 10, -4 }, { -18637, 10, -4 }, { -47309, 10, -4 }, { -17556, 10, -4 }, { -29555, 10, -4 }, { 33578, 10, -4 }, { -28423, 10, -4 }, { -40012, 10, -4 }, { -49121, 10, -4 }, { -50024, 10, -4 }, { -37466, 10, -4 }, { -34789, 10, -4 }, { -37014, 10, -4 }, { -50584, 10, -4 } }, z { { 11743, 10, -4 }, { -15528, 10, -4 }, { 15948, 10, -4 }, { 4995, 10, -4 }, { -609, 10, -4 }, { 912, 10, -4 }, { -941, 10, -4 }, { -2564, 10, -4 }, { -7149, 10, -4 }, { -1717, 10, -4 }, { -13056, 10, -4 }, { 11383, 10, -4 }, { -2745, 10, -4 }, { -1946, 10, -4 }, { 7126, 10, -4 }, { -12649, 10, -4 }, { 11166, 10, -4 }, { 909, 10, -3 }, { -4131, 10, -4 }, { 6313, 10, -4 }, { 152, 10, -4 }, { 401, 10, -4 }, { -16061, 10, -4 }, { 1848, 10, -4 }, { 4439, 10, -4 }, { 1959, 10, -4 }, { 3428, 10, -4 }, { -6727, 10, -4 }, { 3435, 10, -4 }, { -1347, 10, -4 }, { -12081, 10, -4 }, { 4914, 10, -4 }, { -17913, 10, -4 }, { -5773, 10, -4 }, { -23163, 10, -4 }, { -1134, 10, -3 }, { 15267, 10, -4 }, { 18599, 10, -4 }, { 5419, 10, -4 }, { 12411, 10, -4 }, { -1996, 10, -3 }, { -15486, 10, -4 }, { 9011, 10, -4 }, { 21057, 10, -4 }, { 15304, 10, -4 }, { 9482, 10, -4 }, { -12482, 10, -4 }, { -6796, 10, -4 }, { -891, 10, -4 }, { -24556, 10, -4 }, { -17759, 10, -4 }, { 205, 10, -3 }, { 2009, 10, -4 }, { 4694, 10, -4 }, { -14196, 10, -4 }, { -11398, 10, -4 }, { -24053, 10, -4 }, { 3203, 10, -4 }, { 6582, 10, -4 }, { -16555, 10, -4 }, { -7769, 10, -4 }, { -2004, 10, -3 }, { 1335, 10, -3 }, { -4705, 10, -4 }, { 6201, 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 "03967C8C00000001" }, { 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 { 795853, 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 { 61072, 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 { "102385 1 18337667637448084269", "10411042 1 18411142458512884855", "107951 10 17478892684676846950", "10940486 97 17902812773401031270", "1100329 8 18410856525887420841", "11763715 3 18193304986419967172", "12107183 9 18269855223861713779", "12160290 23 17900291648297674559", "12788726 201 18192176835676110398", "13140716 1 18412546500458683009", "13911987 19 17829319186416767557", "13955234 65 17764881577331529403", "14790565 3 16969709884835852394", 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"2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1016, 10, -2 }, { 886, 10, -2 }, { 121, 10, -2 }, { 373, 10, -2 }, { 709, 10, -2 }, { -14, 10, -2 }, { -1993, 10, -2 }, { -32, 10, -2 }, { 27, 10, -1 }, { 9, 10, -1 }, { 53, 10, -2 }, { 46, 10, -2 }, { 289, 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 { 1329803, 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 { 3412, 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, 20, 7, 3, 17, 14, 8, 25, 26, 4, 6, 27, 12, 5, 15, 22, 29, 31, 18, 28, 2, 23, 24, 19, 30, 21, 16, 10, 32, 13, 11, 9 } } } } }, 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 { "37", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 -0.1", "16 0.3", "17 0.3", "18 -0.2", "19 -0.2", "2 -0.68", "20 0.63", "22 -0.15", "23 0.28", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.15", "28 0.06", "29 0.08", "3 -0.57", "32 0.28", "4 -0.36", "40 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.27", "5 -0.66", "52 0.15", "53 0.15", "54 0.15", "57 0.4", "6 -0.66", "7 0.03", "8 0.18", "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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "5 7 10 14 21 22 rings", "6 21 22 24 26 27 29 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }