PC-Compounds ::= { { id { id cid 518172 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { si, si, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 41 }, aid2 { 3, 4, 5, 6, 3, 7, 8, 9, 10, 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 41, 23, 42, 24, 43, 25, 44, 26, 45, 27, 46, 28, 47, 29, 48, 30, 49, 31, 50, 32, 51, 33, 52, 34, 53, 35, 54, 36, 55, 37, 56, 38, 57, 39, 58, 40, 59, 35, 60, 36, 61, 37, 62, 38, 63, 39, 64, 40, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -16252, 10, -4 }, { 16245, 10, -4 }, { 25, 10, -3 }, { -28968, 10, -4 }, { -15045, 10, -4 }, { -24411, 10, -4 }, { 23223, 10, -4 }, { 14306, 10, -4 }, { 3076, 10, -3 }, { 514, 10, -4 }, { -40365, 10, -4 }, { -1812, 10, -3 }, { -18285, 10, -4 }, { 16448, 10, -4 }, { 15339, 10, -4 }, { 34984, 10, -4 }, { -26638, 10, -4 }, { -11125, 10, -4 }, { -36182, 10, -4 }, { 34761, 10, -4 }, { 11874, 10, -4 }, { 36927, 10, -4 }, { -4976, 10, -3 }, { -17227, 10, -4 }, { -24266, 10, -4 }, { 21547, 10, -4 }, { 13897, 10, -4 }, { 45715, 10, -4 }, { -36034, 10, -4 }, { -10231, 10, -4 }, { -42163, 10, -4 }, { 39859, 10, -4 }, { 10431, 10, -4 }, { 47659, 10, -4 }, { -47594, 10, -4 }, { -13283, 10, -4 }, { -36205, 10, -4 }, { 33252, 10, -4 }, { 11444, 10, -4 }, { 52053, 10, -4 }, { 665, 10, -4 }, { -42396, 10, -4 }, { -20577, 10, -4 }, { -9026, 10, -4 }, { 746, 10, -3 }, { 16959, 10, -4 }, { 30307, 10, -4 }, { -17571, 10, -4 }, { -8482, 10, -4 }, { -41177, 10, -4 }, { 40152, 10, -4 }, { 10869, 10, -4 }, { 34191, 10, -4 }, { -58716, 10, -4 }, { -19447, 10, -4 }, { -19634, 10, -4 }, { 16428, 10, -4 }, { 14635, 10, -4 }, { 49154, 10, -4 }, { -34287, 10, -4 }, { -7095, 10, -4 }, { -51481, 10, -4 }, { 48985, 10, -4 }, { 8468, 10, -4 }, { 52647, 10, -4 }, { -54884, 10, -4 }, { -12529, 10, -4 }, { -40868, 10, -4 }, { 37228, 10, -4 }, { 10291, 10, -4 }, { 60423, 10, -4 }, { -3455, 10, -4 }, { 4925, 10, -4 } }, y { { 1592, 10, -4 }, { -249, 10, -4 }, { 2897, 10, -4 }, { 14526, 10, -4 }, { 2849, 10, -4 }, { -15253, 10, -4 }, { 15345, 10, -4 }, { -1339, 10, -3 }, { -467, 10, -3 }, { 7745, 10, -4 }, { 10442, 10, -4 }, { -8233, 10, -4 }, { -23869, 10, -4 }, { 27186, 10, -4 }, { -9724, 10, -4 }, { 4466, 10, -4 }, { 27834, 10, -4 }, { 14808, 10, -4 }, { -18293, 10, -4 }, { 14146, 10, -4 }, { -2651, 10, -3 }, { -16971, 10, -4 }, { 2, 10, 0 }, { -7308, 10, -4 }, { -36219, 10, -4 }, { 38575, 10, -4 }, { -19458, 10, -4 }, { 1196, 10, -4 }, { 37391, 10, -4 }, { 15733, 10, -4 }, { -30643, 10, -4 }, { 25534, 10, -4 }, { -36243, 10, -4 }, { -20238, 10, -4 }, { 33475, 10, -4 }, { 4676, 10, -4 }, { -39606, 10, -4 }, { 37748, 10, -4 }, { -32717, 10, -4 }, { -11154, 10, -4 }, { 12581, 10, -4 }, { 202, 10, -4 }, { -17984, 10, -4 }, { -21562, 10, -4 }, { 28238, 10, -4 }, { 452, 10, -4 }, { 14196, 10, -4 }, { 31415, 10, -4 }, { 2358, 10, -3 }, { -1147, 10, -3 }, { 4784, 10, -4 }, { -29525, 10, -4 }, { -24306, 10, -4 }, { 16971, 10, -4 }, { -15958, 10, -4 }, { -43198, 10, -4 }, { 48097, 10, -4 }, { -16714, 10, -4 }, { 8278, 10, -4 }, { 479, 10, -2 }, { 25041, 10, -4 }, { -33264, 10, -4 }, { 24898, 10, -4 }, { -46556, 10, -4 }, { -29827, 10, -4 }, { 40922, 10, -4 }, { 5377, 10, -4 }, { -49218, 10, -4 }, { 46619, 10, -4 }, { -40288, 10, -4 }, { -13692, 10, -4 }, { 22392, 10, -4 }, { 6878, 10, -4 } }, z { { -3901, 10, -4 }, { -3614, 10, -4 }, { -12158, 10, -4 }, { -9143, 10, -4 }, { 15012, 10, -4 }, { -7326, 10, -4 }, { 4912, 10, -4 }, { 974, 10, -3 }, { -14814, 10, -4 }, { -24253, 10, -4 }, { -15825, 10, -4 }, { 22592, 10, -4 }, { -16129, 10, -4 }, { 3399, 10, -4 }, { 23057, 10, -4 }, { -24312, 10, -4 }, { -6192, 10, -4 }, { 2061, 10, -3 }, { -888, 10, -4 }, { 12249, 10, -4 }, { 6029, 10, -4 }, { -13339, 10, -4 }, { -19692, 10, -4 }, { 36481, 10, -4 }, { -18632, 10, -4 }, { 9635, 10, -4 }, { 32943, 10, -4 }, { -326, 10, -2 }, { -10056, 10, -4 }, { 34499, 10, -4 }, { -3391, 10, -4 }, { 18485, 10, -4 }, { 15917, 10, -4 }, { -21627, 10, -4 }, { -16806, 10, -4 }, { 42435, 10, -4 }, { -12263, 10, -4 }, { 17177, 10, -4 }, { 29372, 10, -4 }, { -31258, 10, -4 }, { -36322, 10, -4 }, { -18706, 10, -4 }, { 18619, 10, -4 }, { -21288, 10, -4 }, { -2563, 10, -4 }, { 26405, 10, -4 }, { -2553, 10, -3 }, { -1501, 10, -4 }, { 14909, 10, -4 }, { 5932, 10, -4 }, { 1335, 10, -3 }, { -4364, 10, -4 }, { -5882, 10, -4 }, { -25039, 10, -4 }, { 42664, 10, -4 }, { -25546, 10, -4 }, { 858, 10, -3 }, { 43427, 10, -4 }, { -40083, 10, -4 }, { -7936, 10, -4 }, { 39134, 10, -4 }, { 1534, 10, -4 }, { 2434, 10, -3 }, { 13138, 10, -4 }, { -20543, 10, -4 }, { -19864, 10, -4 }, { 53246, 10, -4 }, { -14221, 10, -4 }, { 2202, 10, -3 }, { 37072, 10, -4 }, { -37697, 10, -4 }, { -38376, 10, -4 }, { -44492, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0007E81C00000001" }, { 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 { 1177929, 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 { 35527, 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 { "11578080 2 18341894138401081749", "12608794 3 17557734411007486841", "12633046 712 17916328077075952590", "12788726 201 16516832409964887161", "14068700 675 16486119575134749764", "19319366 153 17679865912147541914", "20764821 26 16298384608905846707", "23559900 14 17988067916163395733", "3380486 77 17840846505065980873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 88019, 10, -2 }, { 864, 10, -2 }, { 513, 10, -2 }, { 458, 10, -2 }, { 9, 10, -1 }, { 8, 10, -2 }, { -229, 10, -2 }, { -167, 10, -2 }, { 743, 10, -2 }, { -25, 10, -1 }, { -43, 10, -2 }, { 186, 10, -2 }, { 44, 10, -2 }, { 209, 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 { 1923617, 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 { 4731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 26, 6, 7, 5, 29, 28, 27, 21, 18, 15, 20, 10, 4, 24, 19, 22, 25, 9, 3, 11, 23, 12, 17, 13, 2, 16, 8 } } } } }, 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 { "73", "1 0.89", "10 -0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.89", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.39", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.22", "40 -0.15", "41 -0.24", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.22", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.22", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.22", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.22", "9 -0.22" } }, { 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 { 8, 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 { "7", "1 41 hydrophobe", "6 4 11 17 23 29 35 rings", "6 5 12 18 24 30 36 rings", "6 6 13 19 25 31 37 rings", "6 7 14 20 26 32 38 rings", "6 8 15 21 27 33 39 rings", "6 9 16 22 28 34 40 rings" } } }, count { heavy-atom 41, 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 1 } } }