PC-Compounds ::= { { id { id cid 67106691 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 19, 8, 10, 13, 19, 21, 37, 20, 25, 23, 28, 29, 23, 27, 9, 15, 11, 12, 11, 14, 30, 18, 20, 16, 31, 17, 32, 19, 17, 33, 34, 22, 35, 36, 24, 27, 25, 38, 26, 26, 39, 41, 40, 42, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -20377, 10, -4 }, { 3442, 10, -4 }, { -35739, 10, -4 }, { 5214, 10, -4 }, { 1876, 10, -4 }, { 59801, 10, -4 }, { 41425, 10, -4 }, { -24134, 10, -4 }, { -21886, 10, -4 }, { -40881, 10, -4 }, { -32441, 10, -4 }, { -10628, 10, -4 }, { -41873, 10, -4 }, { -52986, 10, -4 }, { -16056, 10, -4 }, { -53279, 10, -4 }, { -58927, 10, -4 }, { -1519, 10, -4 }, { -1008, 10, -4 }, { -8501, 10, -4 }, { 19058, 10, -4 }, { 9285, 10, -4 }, { 459, 10, -2 }, { 24043, 10, -4 }, { 10521, 10, -4 }, { 37708, 10, -4 }, { 28085, 10, -4 }, { 68944, 10, -4 }, { 64935, 10, -4 }, { -33789, 10, -4 }, { -37341, 10, -4 }, { -57311, 10, -4 }, { -58373, 10, -4 }, { -6814, 10, -3 }, { -266, 10, -3 }, { -15292, 10, -4 }, { -59, 10, -3 }, { 16522, 10, -4 }, { 17374, 10, -4 }, { 41166, 10, -4 }, { 1878, 10, -3 }, { 25284, 10, -4 }, { 79331, 10, -4 }, { 66511, 10, -4 }, { 68498, 10, -4 }, { 75827, 10, -4 }, { 62865, 10, -4 }, { 60867, 10, -4 } }, y { { -10349, 10, -4 }, { 4301, 10, -4 }, { -7302, 10, -4 }, { -9268, 10, -4 }, { 34647, 10, -4 }, { -9436, 10, -4 }, { -2261, 10, -4 }, { -914, 10, -4 }, { 9499, 10, -4 }, { -875, 10, -4 }, { 9536, 10, -4 }, { 18369, 10, -4 }, { -1834, 10, -3 }, { -5977, 10, -4 }, { -4831, 10, -4 }, { -23108, 10, -4 }, { -16634, 10, -4 }, { 19464, 10, -4 }, { -2649, 10, -4 }, { 26109, 10, -4 }, { -9453, 10, -4 }, { 28141, 10, -4 }, { -9343, 10, -4 }, { -16619, 10, -4 }, { 35443, 10, -4 }, { -16614, 10, -4 }, { -2502, 10, -4 }, { -2127, 10, -4 }, { -16904, 10, -4 }, { 16391, 10, -4 }, { -23004, 10, -4 }, { -1245, 10, -4 }, { -31686, 10, -4 }, { -20679, 10, -4 }, { 13604, 10, -4 }, { 25871, 10, -4 }, { -14688, 10, -4 }, { 29139, 10, -4 }, { -2223, 10, -3 }, { -22324, 10, -4 }, { 42339, 10, -4 }, { 3397, 10, -4 }, { -3071, 10, -4 }, { 8555, 10, -4 }, { -586, 10, -3 }, { -15967, 10, -4 }, { -27618, 10, -4 }, { -13183, 10, -4 } }, z { { -25469, 10, -4 }, { -24329, 10, -4 }, { -199, 10, -4 }, { -4982, 10, -4 }, { -8865, 10, -4 }, { 5544, 10, -4 }, { -7817, 10, -4 }, { -3944, 10, -4 }, { 4802, 10, -4 }, { 1102, 10, -3 }, { 14244, 10, -4 }, { 3911, 10, -4 }, { -6131, 10, -4 }, { 16547, 10, -4 }, { -15153, 10, -4 }, { -885, 10, -4 }, { 10842, 10, -4 }, { 14359, 10, -4 }, { -1535, 10, -3 }, { -7384, 10, -4 }, { -2115, 10, -4 }, { 1321, 10, -3 }, { 2794, 10, -4 }, { 8709, 10, -4 }, { 1499, 10, -4 }, { 11279, 10, -4 }, { -10001, 10, -4 }, { -2947, 10, -4 }, { 16811, 10, -4 }, { 22507, 10, -4 }, { -14766, 10, -4 }, { 25296, 10, -4 }, { -5105, 10, -4 }, { 14891, 10, -4 }, { 23445, 10, -4 }, { -15861, 10, -4 }, { 1382, 10, -4 }, { 21216, 10, -4 }, { 15202, 10, -4 }, { 19809, 10, -4 }, { 101, 10, -4 }, { -18619, 10, -4 }, { 395, 10, -4 }, { -2974, 10, -4 }, { -13238, 10, -4 }, { 17603, 10, -4 }, { 15805, 10, -4 }, { 26283, 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 "03FFF78300000001" }, { 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 { 961542, 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 { 50851, 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 { "10165383 225 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18128278833682292785", "22393880 68 13335022780563341899", "23559900 14 17313951969245479591", "25147074 1 17558826424196746789", "2838139 119 11383833744853160051", "3411729 13 17915186947020561369", "392239 28 18411706478091751578", "4015057 19 14418435273149371998", "469060 322 18339373959144981976", "5104073 3 17914357899033257107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56016, 10, -2 }, { 1339, 10, -2 }, { 318, 10, -2 }, { 182, 10, -2 }, { 1125, 10, -2 }, { 331, 10, -2 }, { -53, 10, -2 }, { -1206, 10, -2 }, { 566, 10, -2 }, { -27, 10, -2 }, { 43, 10, -2 }, { -43, 10, -2 }, { -14, 10, -2 }, { -103, 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 { 1239904, 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 { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 45, 89, 41, 95, 127, 9, 66, 115, 110, 91, 102, 55, 97, 130, 122, 79, 69, 59, 93, 25, 96, 4, 121, 56, 8, 100, 60, 112, 76, 111, 104, 114, 65, 34, 70, 72, 44, 29, 123, 73, 7, 109, 26, 48, 80, 101, 84, 90, 126, 3, 117, 32, 78, 131, 47, 68, 2, 49, 10, 113, 51, 62, 11, 28, 94, 14, 61, 5, 124, 6, 83, 40, 77, 53, 30, 81, 118, 37, 58, 54, 129, 13, 43, 31, 106, 35, 23, 64, 74, 103, 18, 12, 71, 108, 38, 85, 52, 67, 15, 116, 105, 75, 125, 17, 57, 36, 39, 19, 128, 88, 22, 99, 16, 42, 87, 46, 50, 20, 24, 86, 107, 63, 21, 119, 92, 133, 33, 132, 120, 98, 82 } } } } }, 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 { "42", "1 -0.57", "10 -0.2", "11 -0.15", "12 0.05", "13 -0.18", "14 -0.11", "15 0.65", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 0.16", "21 0.12", "22 -0.15", "23 0.41", "24 -0.15", "25 0.16", "26 -0.15", "27 0.16", "28 0.37", "29 0.37", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 -0.84", "7 -0.62", "8 -0.24", "9 -0.05" } }, { 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 { 6, 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 cation", "1 4 donor", "1 5 acceptor", "3 6 7 23 cation", "5 3 8 9 10 11 rings", "6 3 10 13 14 16 17 rings", "6 5 12 18 20 22 25 rings", "6 7 21 23 24 26 27 rings" } } }, count { heavy-atom 29, 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 } } }