PC-Compounds ::= { { id { id cid 70570431 }, 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 }, element { o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 17, 27, 30, 28, 31, 29, 32, 26, 54, 26, 11, 12, 15, 13, 14, 16, 17, 19, 43, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 18, 21, 44, 20, 45, 46, 22, 47, 48, 23, 49, 26, 50, 51, 24, 25, 28, 52, 27, 53, 29, 29, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 16, lbottom 44, right 21, rtop 23, rbottom 49, parity any, type planar } }, 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 }, conformers { { x { { 6798, 10, 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50887, 10, -4 }, { -91107, 10, -4 }, { 65386, 10, -4 }, { 69784, 10, -4 }, { 8195, 10, -3 }, { 45208, 10, -4 }, { 40903, 10, -4 }, { 52364, 10, -4 }, { 99081, 10, -4 }, { 8558, 10, -3 }, { 9158, 10, -3 } }, y { { 20073, 10, -4 }, { -18014, 10, -4 }, { 208, 10, -2 }, { -24061, 10, -4 }, { -571, 10, -3 }, { 20559, 10, -4 }, { 7518, 10, -4 }, { -11693, 10, -4 }, { 427, 10, -4 }, { -1059, 10, -3 }, { 2585, 10, -4 }, { -15896, 10, -4 }, { 5335, 10, -4 }, { -13431, 10, -4 }, { -14418, 10, -4 }, { 8457, 10, -4 }, { -14716, 10, -4 }, { 262, 10, -3 }, { -9672, 10, -4 }, { 4047, 10, -4 }, { 10785, 10, -4 }, { 15564, 10, -4 }, { 6462, 10, -4 }, { -6898, 10, -4 }, { 15733, 10, -4 }, { 13862, 10, -4 }, { 11646, 10, -4 }, { -10985, 10, -4 }, { -1713, 10, -4 }, { 34245, 10, -4 }, { -32884, 10, -4 }, { -1004, 10, -3 }, { 5813, 10, -4 }, { 8687, 10, -4 }, { -10514, 10, -4 }, { -26606, 10, -4 }, { 16065, 10, -4 }, { 241, 10, -4 }, { -19909, 10, -4 }, { -15976, 10, -4 }, { -7187, 10, -4 }, { -24425, 10, -4 }, { -8031, 10, -4 }, { -795, 10, -3 }, { -12199, 10, -4 }, { -17309, 10, -4 }, { 612, 10, -3 }, { 3746, 10, -4 }, { 21424, 10, -4 }, { 24991, 10, -4 }, { 16408, 10, -4 }, { -13818, 10, -4 }, { 25986, 10, -4 }, { 19583, 10, -4 }, { 38552, 10, -4 }, { 35064, 10, -4 }, { 4014, 10, -3 }, { -33621, 10, -4 }, { -30233, 10, -4 }, { -42862, 10, -4 }, { -12891, 10, -4 }, { -18748, 10, -4 }, { -1946, 10, -4 } }, z { { 1768, 10, -3 }, { 15243, 10, -4 }, { -4689, 10, -4 }, { -9658, 10, -4 }, { -11216, 10, -4 }, { -25272, 10, -4 }, { -14103, 10, -4 }, { 4217, 10, -4 }, { 12292, 10, -4 }, { -4013, 10, -4 }, { 7632, 10, -4 }, { -1946, 10, -4 }, { 17386, 10, -4 }, { 7438, 10, -4 }, { -4742, 10, -4 }, { 1357, 10, -3 }, { 3408, 10, -4 }, { 9806, 10, -4 }, { 1428, 10, -4 }, { 7442, 10, -4 }, { 5086, 10, -4 }, { -2622, 10, -4 }, { 826, 10, -4 }, { -245, 10, -3 }, { 59, 10, -4 }, { -14293, 10, -4 }, { -3982, 10, -4 }, { -6492, 10, -4 }, { -726, 10, -3 }, { -1169, 10, -4 }, { -8606, 10, -4 }, { -1003, 10, -4 }, { 12367, 10, -4 }, { -1398, 10, -4 }, { -11379, 10, -4 }, { -4288, 10, -4 }, { 19504, 10, -4 }, { 26934, 10, -4 }, { 16263, 10, -4 }, { 2114, 10, -4 }, { -12964, 10, -4 }, { -9166, 10, -4 }, { -13761, 10, -4 }, { 11479, 10, -4 }, { -662, 10, -3 }, { 9208, 10, -4 }, { 15587, 10, -4 }, { 11896, 10, -4 }, { 3926, 10, -4 }, { 236, 10, -3 }, { -6483, 10, -4 }, { -2035, 10, -4 }, { 2737, 10, -4 }, { -3285, 10, -3 }, { -7995, 10, -4 }, { 9332, 10, -4 }, { -2307, 10, -4 }, { 1704, 10, -4 }, { -15679, 10, -4 }, { -11424, 10, -4 }, { -5717, 10, -4 }, { 4244, 10, -4 }, { 6105, 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 "0434D1BF00000049" }, { 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 { 97041, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60968, 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 { "106641 1 9439402428160551019", "10669705 176 18334294241268540277", "11181472 205 18339647745776927969", "11408170 132 18410579487553963252", "11456790 92 12685080510687092860", "12717326 120 13757485895936996695", "12838862 33 17917703613652198594", "13692114 37 12175618490711660644", "13947947 74 18271250516595678506", "14117953 113 17632304467109745846", "14251764 18 17346610689625641066", "14400156 413 18130220566759422504", "15183329 4 18273219698380580059", "15510794 2 18261398896579627083", "15706992 2 16588028983825179981", "16994733 274 17168139023526465585", "19302320 297 11458430137236090970", "21792961 116 18343867723983092099", "22224240 67 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}, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1234849, 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 { 3472, 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 { 73, 16, 23, 140, 147, 91, 61, 69, 31, 86, 40, 132, 83, 50, 63, 60, 25, 81, 77, 115, 92, 78, 59, 98, 80, 68, 30, 153, 76, 113, 39, 152, 118, 131, 87, 148, 138, 100, 82, 125, 37, 109, 56, 129, 49, 97, 154, 126, 44, 133, 34, 13, 71, 36, 95, 151, 48, 12, 35, 9, 128, 141, 144, 2, 142, 130, 75, 143, 94, 149, 41, 28, 103, 89, 10, 42, 11, 121, 137, 74, 38, 112, 114, 88, 79, 64, 93, 84, 104, 22, 85, 54, 20, 107, 7, 111, 32, 119, 46, 21, 72, 8, 106, 110, 14, 116, 5, 33, 134, 145, 6, 19, 124, 136, 1, 65, 101, 99, 45, 62, 102, 120, 24, 47, 139, 17, 27, 52, 18, 55, 127, 90, 105, 146, 43, 53, 135, 122, 15, 66, 70, 123, 108, 117, 57, 96, 150, 26, 67, 29, 3, 58, 4, 51 } } } } }, 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 -0.73", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.33", "16 0.62", "17 0.57", "18 -0.14", "19 0.3", "2 -0.57", "21 -0.18", "22 0.06", "23 0.03", "24 -0.15", "25 -0.15", "26 0.66", "27 0.08", "28 0.08", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "43 0.37", "44 0.15", "49 0.15", "5 -0.36", "52 0.15", "53 0.15", "54 0.5", "6 -0.65", "7 -0.57", "8 -0.81", "9 -0.66" } }, { 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 { 142, 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 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 6 7 26 anion", "6 23 24 25 27 28 29 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }