PC-Compounds ::= { { id { id cid 61694152 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 5, 7, 11, 8, 14, 15, 11, 12, 35, 6, 22, 23, 9, 10, 24, 8, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 13, 36, 37, 16, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 19, 46, 20, 47, 21, 48, 21, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, double, 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 }, conformers { { x { { -9987, 10, -4 }, { -16324, 10, -4 }, { -34172, 10, -4 }, { 5806, 10, -4 }, { -15979, 10, -4 }, { -16809, 10, -4 }, { -27265, 10, -4 }, { -23257, 10, -4 }, { -29843, 10, -4 }, { -15849, 10, -4 }, { -6751, 10, -4 }, { 17543, 10, -4 }, { 26305, 10, -4 }, { -44283, 10, -4 }, { -29126, 10, -4 }, { 31687, 10, -4 }, { 2444, 10, -3 }, { 43912, 10, -4 }, { 29417, 10, -4 }, { 4889, 10, -3 }, { 41643, 10, -4 }, { -24203, 10, -4 }, { -6791, 10, -4 }, { -8515, 10, -4 }, { -30107, 10, -4 }, { -36073, 10, -4 }, { -1448, 10, -3 }, { -19951, 10, -4 }, { -38567, 10, -4 }, { -30714, 10, -4 }, { -30342, 10, -4 }, { -24057, 10, -4 }, { -6415, 10, -4 }, { -16239, 10, -4 }, { 7236, 10, -4 }, { 14632, 10, -4 }, { 23163, 10, -4 }, { 347, 10, -2 }, { 20734, 10, -4 }, { -40172, 10, -4 }, { -52472, 10, -4 }, { -48865, 10, -4 }, { -37308, 10, -4 }, { -24124, 10, -4 }, { -22036, 10, -4 }, { 14909, 10, -4 }, { 49641, 10, -4 }, { 23773, 10, -4 }, { 58407, 10, -4 }, { 45519, 10, -4 } }, y { { 8595, 10, -4 }, { 6391, 10, -4 }, { -265, 10, -2 }, { 12905, 10, -4 }, { 12563, 10, -4 }, { 27855, 10, -4 }, { -3154, 10, -4 }, { -17112, 10, -4 }, { 32111, 10, -4 }, { 34164, 10, -4 }, { 9323, 10, -4 }, { 16435, 10, -4 }, { 4347, 10, -4 }, { -25289, 10, -4 }, { -40232, 10, -4 }, { -245, 10, -3 }, { -12735, 10, -4 }, { 1551, 10, -4 }, { -19019, 10, -4 }, { -4731, 10, -4 }, { -15017, 10, -4 }, { 8673, 10, -4 }, { 9414, 10, -4 }, { 3185, 10, -3 }, { -3554, 10, -4 }, { 644, 10, -4 }, { -20061, 10, -4 }, { -17111, 10, -4 }, { 28145, 10, -4 }, { 43032, 10, -4 }, { 28703, 10, -4 }, { 30836, 10, -4 }, { 31417, 10, -4 }, { 45089, 10, -4 }, { 12705, 10, -4 }, { 21567, 10, -4 }, { 23669, 10, -4 }, { 7543, 10, -4 }, { -2972, 10, -4 }, { -27315, 10, -4 }, { -32357, 10, -4 }, { -15353, 10, -4 }, { -47261, 10, -4 }, { -43212, 10, -4 }, { -41372, 10, -4 }, { -15966, 10, -4 }, { 9564, 10, -4 }, { -27027, 10, -4 }, { -1612, 10, -4 }, { -19907, 10, -4 } }, z { { 28828, 10, -4 }, { 2179, 10, -4 }, { 1805, 10, -4 }, { 7213, 10, -4 }, { -11093, 10, -4 }, { -10436, 10, -4 }, { 4093, 10, -4 }, { -449, 10, -4 }, { -3667, 10, -4 }, { -24345, 10, -4 }, { 12225, 10, -4 }, { 15019, 10, -4 }, { 18216, 10, -4 }, { -8717, 10, -4 }, { 2426, 10, -4 }, { 5866, 10, -4 }, { -157, 10, -4 }, { 473, 10, -4 }, { -11572, 10, -4 }, { -10942, 10, -4 }, { -16965, 10, -4 }, { -17229, 10, -4 }, { -16158, 10, -4 }, { -4492, 10, -4 }, { 14651, 10, -4 }, { -1196, 10, -4 }, { 5466, 10, -4 }, { -1092, 10, -3 }, { -8976, 10, -4 }, { -3511, 10, -4 }, { 6718, 10, -4 }, { -30789, 10, -4 }, { -29178, 10, -4 }, { -23714, 10, -4 }, { -2806, 10, -4 }, { 24228, 10, -4 }, { 8994, 10, -4 }, { 2452, 10, -3 }, { 24196, 10, -4 }, { -18676, 10, -4 }, { -694, 10, -3 }, { -8823, 10, -4 }, { 4355, 10, -4 }, { -686, 10, -3 }, { 10703, 10, -4 }, { 3947, 10, -4 }, { 5063, 10, -4 }, { -1626, 10, -3 }, { -15145, 10, -4 }, { -25854, 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 "03AD60C800000001" }, { 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 { 528915, 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 { 25371, 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 { "10764073 3 17487925336176802713", "11488393 25 16744262185001626995", "12596602 18 14619671313953456323", "12617007 42 17900244605911258579", "12788726 201 17967524671322861739", "15422964 175 17917424388610331264", "15664445 248 17971743621866329529", "17357779 13 18270954760351892727", "1813 80 18189055472573183811", "20693207 138 18273216400177810784", "21285901 2 18267847553724547407", "21713013 43 18341902861721772198", "22620623 9 18336256882313855897", "22849341 161 18190194558461908225", "23557571 272 18191287455012334185", "26353 1 17968655063771011509", "3729539 64 17548984355971534223", "484985 159 17773051760342926226", "4921388 177 18339361859868739196", "7399639 24 18053644052755432976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42108, 10, -2 }, { 871, 10, -2 }, { 433, 10, -2 }, { 22, 10, -1 }, { 681, 10, -2 }, { 115, 10, -2 }, { -66, 10, -2 }, { 55, 10, -1 }, { 321, 10, -2 }, { -704, 10, -2 }, { 199, 10, -2 }, { 21, 10, -2 }, { -155, 10, -2 }, { 198, 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 { 815509, 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 { 2585, 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 { 1, 46, 87, 147, 21, 132, 102, 67, 76, 124, 131, 104, 98, 37, 66, 108, 39, 50, 153, 135, 74, 130, 45, 105, 100, 144, 86, 27, 129, 154, 122, 22, 157, 91, 163, 162, 2, 47, 83, 57, 134, 94, 64, 49, 155, 34, 9, 10, 7, 12, 146, 85, 103, 125, 33, 58, 32, 115, 93, 75, 8, 137, 65, 112, 149, 158, 51, 41, 56, 90, 53, 30, 72, 160, 101, 69, 19, 140, 80, 59, 127, 136, 126, 120, 161, 92, 31, 70, 13, 5, 128, 28, 17, 142, 68, 99, 14, 113, 24, 15, 110, 38, 4, 81, 118, 123, 44, 63, 152, 117, 109, 20, 121, 95, 150, 114, 82, 48, 62, 3, 23, 133, 16, 111, 107, 52, 138, 77, 156, 6, 96, 61, 79, 71, 42, 60, 73, 78, 116, 11, 43, 148, 29, 35, 97, 40, 54, 89, 26, 119, 36, 84, 151, 143, 55, 25, 139, 159, 145, 141, 106, 18, 88 } } } } }, 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 { "24", "1 -0.38", "11 0.5", "12 0.3", "13 0.14", "14 0.27", "15 0.27", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "21 -0.15", "3 -0.81", "35 0.37", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "7 0.3", "8 0.27" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 3 cation", "1 4 donor", "3 6 9 10 hydrophobe", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }