PC-Compounds ::= { { id { id cid 68280132 }, 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 }, element { cl, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 20, 11, 15, 7, 10, 11, 13, 18, 21, 14, 15, 40, 8, 16, 9, 17, 11, 28, 29, 15, 30, 31, 13, 14, 32, 33, 34, 35, 36, 37, 19, 38, 20, 39, 22, 23, 20, 41, 42, 43, 44, 24, 25, 26, 45, 27, 46, 47, 48, 49, 27, 50, 51 }, order { single, double, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 51 }, conformers { { x { { 55148, 10, -4 }, { -2622, 10, -4 }, { -621, 10, -3 }, { 10033, 10, -4 }, { -32522, 10, -4 }, { -19637, 10, -4 }, { 20889, 10, -4 }, { 24683, 10, -4 }, { 15852, 10, -4 }, { 3483, 10, -4 }, { 636, 10, -3 }, { -41318, 10, -4 }, { -35445, 10, -4 }, { -32056, 10, -4 }, { -7685, 10, -4 }, { 27442, 10, -4 }, { 35218, 10, -4 }, { -19501, 10, -4 }, { 38104, 10, -4 }, { 41961, 10, -4 }, { -43521, 10, -4 }, { -12606, 10, -4 }, { -13444, 10, -4 }, { 346, 10, -4 }, { -18859, 10, -4 }, { -493, 10, -4 }, { 6402, 10, -4 }, { 10142, 10, -4 }, { 21572, 10, -4 }, { -574, 10, -4 }, { 10578, 10, -4 }, { -50844, 10, -4 }, { -43631, 10, -4 }, { -4262, 10, -3 }, { -26525, 10, -4 }, { -29995, 10, -4 }, { -36958, 10, -4 }, { 2455, 10, -3 }, { 38089, 10, -4 }, { -19972, 10, -4 }, { 43392, 10, -4 }, { -43836, 10, -4 }, { -42348, 10, -4 }, { -53171, 10, -4 }, { -18644, 10, -4 }, { 5858, 10, -4 }, { -17677, 10, -4 }, { -29451, 10, -4 }, { -14079, 10, -4 }, { 4234, 10, -4 }, { 1648, 10, -3 } }, y { { 16942, 10, -4 }, { -18924, 10, -4 }, { -19303, 10, -4 }, { -18446, 10, -4 }, { 11029, 10, -4 }, { -22608, 10, -4 }, { -10936, 10, -4 }, { -177, 10, -3 }, { -3213, 10, -4 }, { -2889, 10, -3 }, { -14494, 10, -4 }, { -11707, 10, -4 }, { 515, 10, -4 }, { -17865, 10, -4 }, { -22926, 10, -4 }, { -11731, 10, -4 }, { 6938, 10, -4 }, { 15949, 10, -4 }, { -2976, 10, -4 }, { 6282, 10, -4 }, { 16615, 10, -4 }, { 2166, 10, -3 }, { 15079, 10, -4 }, { 26502, 10, -4 }, { 22725, 10, -4 }, { 19922, 10, -4 }, { 25633, 10, -4 }, { 5866, 10, -4 }, { -6346, 10, -4 }, { -36297, 10, -4 }, { -34098, 10, -4 }, { -9165, 10, -4 }, { -19261, 10, -4 }, { 4148, 10, -4 }, { -2666, 10, -4 }, { -10904, 10, -4 }, { -26604, 10, -4 }, { -1879, 10, -3 }, { 14048, 10, -4 }, { -26578, 10, -4 }, { -3418, 10, -4 }, { 12032, 10, -4 }, { 27446, 10, -4 }, { 14923, 10, -4 }, { 10637, 10, -4 }, { 30963, 10, -4 }, { 13395, 10, -4 }, { 25425, 10, -4 }, { 30662, 10, -4 }, { 19226, 10, -4 }, { 29413, 10, -4 } }, z { { 6968, 10, -4 }, { -25227, 10, -4 }, { 2217, 10, -3 }, { -5282, 10, -4 }, { 1095, 10, -4 }, { 3489, 10, -4 }, { -586, 10, -4 }, { -10384, 10, -4 }, { -2236, 10, -3 }, { 2225, 10, -4 }, { -18223, 10, -4 }, { -1305, 10, -4 }, { -8357, 10, -4 }, { 9164, 10, -4 }, { 10524, 10, -4 }, { 11574, 10, -4 }, { -8298, 10, -4 }, { 276, 10, -3 }, { 13773, 10, -4 }, { 3922, 10, -4 }, { 8976, 10, -4 }, { -7935, 10, -4 }, { 15296, 10, -4 }, { -6095, 10, -4 }, { -21462, 10, -4 }, { 17137, 10, -4 }, { 6441, 10, -4 }, { -24365, 10, -4 }, { -31135, 10, -4 }, { -4761, 10, -4 }, { 8727, 10, -4 }, { 3488, 10, -4 }, { -8924, 10, -4 }, { -15814, 10, -4 }, { -13871, 10, -4 }, { 17346, 10, -4 }, { 13602, 10, -4 }, { 1927, 10, -3 }, { -15978, 10, -4 }, { -5856, 10, -4 }, { 23267, 10, -4 }, { 18912, 10, -4 }, { 10151, 10, -4 }, { 408, 10, -3 }, { 23742, 10, -4 }, { -14331, 10, -4 }, { -27047, 10, -4 }, { -20884, 10, -4 }, { -27325, 10, -4 }, { 26889, 10, -4 }, { 7882, 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 "0411DF4400000002" }, { 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 { 81665, 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 { 35609, 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 { "10675989 125 17544464263834102101", "10759866 29 18041286560203044252", "11112241 14 17202750613901559161", "11370993 70 17679566862232851117", "11578080 2 13253145319576739049", "12156800 1 10533521359503265537", "12467345 10 17821999926720507112", "12633257 1 18336266760306185153", "128993 33 17331434993647031516", "13224815 77 18272652303151610284", "13402501 40 18340484568477594457", "144659 39 17096921357456314821", "14787075 74 18340756113685095468", "17357779 13 18200601404957231770", "17492 54 18333449867592757221", "20600515 1 18194705853737203874", "20691752 17 17968369169573405721", "20715895 44 17533483544560194061", "23419403 2 18056173973086335889", "23559900 14 18339654334699715878", "35225 105 18337092511045327814", "3680242 22 18262244326468094681", "3797600 57 18343295942759063364", "392239 28 18272370880094549736", "4340502 62 18267311932938479633", "57527585 21 17631722786087125313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53084, 10, -2 }, { 763, 10, -2 }, { 349, 10, -2 }, { 205, 10, -2 }, { 352, 10, -2 }, { 13, 10, -2 }, { 71, 10, -2 }, { -214, 10, -2 }, { -177, 10, -2 }, { -136, 10, -2 }, { -29, 10, -2 }, { 6, 10, -2 }, { 19, 10, -2 }, { 55, 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 { 1119267, 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 { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 118, 93, 23, 22, 127, 123, 89, 115, 61, 47, 28, 78, 4, 46, 24, 12, 15, 109, 40, 82, 18, 72, 88, 87, 90, 7, 26, 94, 112, 120, 119, 9, 38, 55, 101, 126, 63, 65, 100, 48, 71, 84, 77, 36, 124, 98, 49, 57, 10, 79, 76, 66, 73, 1, 122, 59, 104, 114, 70, 121, 19, 5, 11, 31, 60, 113, 27, 30, 64, 105, 91, 37, 33, 3, 53, 25, 67, 42, 20, 75, 43, 44, 117, 95, 92, 108, 13, 80, 129, 41, 110, 85, 74, 102, 8, 54, 99, 68, 34, 17, 128, 106, 21, 50, 69, 86, 111, 58, 39, 56, 29, 107, 62, 97, 125, 6, 52, 103, 81, 45, 35, 16, 130, 14, 51, 32, 131, 83, 116, 96 } } } } }, 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 { "34", "1 -0.18", "10 0.36", "11 0.57", "13 0.37", "14 0.3", "15 0.57", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 0.18", "21 0.37", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "45 0.15", "46 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.73", "7 0.12", "8 -0.14", "9 0.2" } }, { 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 { 84, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 4 7 8 9 11 rings", "6 18 22 23 24 26 27 rings", "6 7 8 16 17 19 20 rings" } } }, count { heavy-atom 27, 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 4 } } }