PC-Compounds ::= { { id { id cid 60579525 }, 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 }, element { s, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 21, 18, 25, 28, 27, 29, 8, 14, 15, 16, 17, 18, 19, 21, 9, 10, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 19, 20, 51, 22, 23, 24, 25, 52, 26, 53, 27, 27, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -16356, 10, -4 }, { 11048, 10, -4 }, { -30073, 10, -4 }, { -54071, 10, -4 }, { 2742, 10, -3 }, { 25809, 10, -4 }, { -5841, 10, -4 }, { 30871, 10, -4 }, { 45617, 10, -4 }, { 27922, 10, -4 }, { 49798, 10, -4 }, { 32118, 10, -4 }, { 46768, 10, -4 }, { 25584, 10, -4 }, { 15334, 10, -4 }, { 27297, 10, -4 }, { 38014, 10, -4 }, { 13249, 10, -4 }, { 1628, 10, -4 }, { -2536, 10, -4 }, { -15583, 10, -4 }, { -2549, 10, -3 }, { -23022, 10, -4 }, { -37534, 10, -4 }, { -32596, 10, -4 }, { -47109, 10, -4 }, { -4464, 10, -3 }, { -17523, 10, -4 }, { -66103, 10, -4 }, { 24653, 10, -4 }, { 5196, 10, -3 }, { 47762, 10, -4 }, { 17243, 10, -4 }, { 3326, 10, -3 }, { 60514, 10, -4 }, { 44524, 10, -4 }, { 25802, 10, -4 }, { 30477, 10, -4 }, { 49246, 10, -4 }, { 53152, 10, -4 }, { 32967, 10, -4 }, { 15855, 10, -4 }, { 11863, 10, -4 }, { 17106, 10, -4 }, { 6942, 10, -4 }, { 37312, 10, -4 }, { 20354, 10, -4 }, { 45036, 10, -4 }, { 35748, 10, -4 }, { 42448, 10, -4 }, { 1711, 10, -4 }, { -1349, 10, -3 }, { -40184, 10, -4 }, { -56254, 10, -4 }, { -17216, 10, -4 }, { -9138, 10, -4 }, { -16597, 10, -4 }, { -72446, 10, -4 }, { -71662, 10, -4 }, { -64193, 10, -4 } }, y { { -27575, 10, -4 }, { -44476, 10, -4 }, { 24022, 10, -4 }, { 22592, 10, -4 }, { 4925, 10, -4 }, { -29713, 10, -4 }, { -2005, 10, -3 }, { 17604, 10, -4 }, { 17487, 10, -4 }, { 29229, 10, -4 }, { 30881, 10, -4 }, { 42607, 10, -4 }, { 42498, 10, -4 }, { -5538, 10, -4 }, { 641, 10, -3 }, { -19282, 10, -4 }, { -33985, 10, -4 }, { -3554, 10, -3 }, { -30643, 10, -4 }, { -36034, 10, -4 }, { -17563, 10, -4 }, { -7184, 10, -4 }, { 3557, 10, -4 }, { -7901, 10, -4 }, { 13583, 10, -4 }, { 2123, 10, -4 }, { 12866, 10, -4 }, { 24003, 10, -4 }, { 211, 10, -2 }, { 19123, 10, -4 }, { 15389, 10, -4 }, { 9685, 10, -4 }, { 30301, 10, -4 }, { 2791, 10, -3 }, { 30708, 10, -4 }, { 32406, 10, -4 }, { 4483, 10, -3 }, { 50639, 10, -4 }, { 51974, 10, -4 }, { 41741, 10, -4 }, { -4754, 10, -4 }, { -456, 10, -3 }, { -3243, 10, -4 }, { 12209, 10, -4 }, { 10676, 10, -4 }, { -20145, 10, -4 }, { -20917, 10, -4 }, { -37972, 10, -4 }, { -41757, 10, -4 }, { -25401, 10, -4 }, { -44258, 10, -4 }, { 3711, 10, -4 }, { -16114, 10, -4 }, { 885, 10, -4 }, { 33008, 10, -4 }, { 24717, 10, -4 }, { 15443, 10, -4 }, { 29716, 10, -4 }, { 12157, 10, -4 }, { 2139, 10, -3 } }, z { { -17741, 10, -4 }, { 15622, 10, -4 }, { 1626, 10, -3 }, { 2307, 10, -4 }, { -8878, 10, -4 }, { 4655, 10, -4 }, { 4643, 10, -4 }, { -248, 10, -3 }, { 1696, 10, -4 }, { -12023, 10, -4 }, { 7739, 10, -4 }, { -5959, 10, -4 }, { -1682, 10, -4 }, { 1174, 10, -4 }, { -16977, 10, -4 }, { -5125, 10, -4 }, { 11574, 10, -4 }, { 7453, 10, -4 }, { -13, 10, -3 }, { -12121, 10, -4 }, { -3825, 10, -4 }, { -2219, 10, -4 }, { 6331, 10, -4 }, { -9219, 10, -4 }, { 788, 10, -3 }, { -7668, 10, -4 }, { 881, 10, -4 }, { 23038, 10, -4 }, { -5206, 10, -4 }, { 647, 10, -3 }, { -7023, 10, -4 }, { 9067, 10, -4 }, { -14232, 10, -4 }, { -21531, 10, -4 }, { 10026, 10, -4 }, { 17236, 10, -4 }, { 2732, 10, -4 }, { -13233, 10, -4 }, { 3232, 10, -4 }, { -10571, 10, -4 }, { 9221, 10, -4 }, { 615, 10, -3 }, { -20808, 10, -4 }, { -261, 10, -2 }, { -11344, 10, -4 }, { -9547, 10, -4 }, { -13383, 10, -4 }, { 4199, 10, -4 }, { 18918, 10, -4 }, { 16687, 10, -4 }, { -17705, 10, -4 }, { 11514, 10, -4 }, { -15809, 10, -4 }, { -13368, 10, -4 }, { 29261, 10, -4 }, { 16024, 10, -4 }, { 2981, 10, -3 }, { -2873, 10, -4 }, { -2191, 10, -4 }, { -15988, 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 "039C5EC500000009" }, { 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 { 880168, 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 { 40602, 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 { "10032420 55 17840853394019716397", "10673678 19 18340487773530999757", "10675989 125 18412547574401922265", "10937287 8 18337674234084541582", "12107183 9 18117539925399922992", "12166972 35 18053656984885552131", "12788726 201 17834949055070046174", "13583140 156 17898024438674536251", "13590594 115 17904485108621749402", "13617811 41 18123172766292124013", "13965767 371 17967803985989103508", "14251764 75 18342185483376064777", "15463212 79 18192987338585539769", "16112460 7 18336537326999491096", "19319366 153 18339073916898497783", "20511986 3 18131338726797086773", "21716022 299 14402948501279675991", "23559900 14 17703237217069354981", "245318 6 18261684756290380220", "469060 322 17902251223068969155", "474 4 18265337201259428363", "5048184 11 18339363079597168740", "550186 7 17549563133370058700", "5895379 119 17629773262013531410", "6523845 18 17904243439016510740", "67856867 119 18337951169871599095", "7288768 16 18042120032413170810", "9849439 229 18262243351136433317", "9981440 41 18191868035800913042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5681, 10, -1 }, { 1142, 10, -2 }, { 675, 10, -2 }, { 153, 10, -2 }, { 541, 10, -2 }, { 256, 10, -2 }, { 24, 10, -2 }, { -1504, 10, -2 }, { -53, 10, -2 }, { -599, 10, -2 }, { 118, 10, -2 }, { 27, 10, -2 }, { 8, 10, -2 }, { -256, 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 { 1175066, 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 { 3303, 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 { 9, 26, 114, 113, 68, 157, 99, 40, 45, 102, 38, 71, 150, 29, 163, 64, 91, 177, 31, 56, 105, 61, 148, 165, 60, 93, 6, 81, 137, 111, 18, 118, 12, 97, 186, 19, 67, 184, 82, 33, 77, 141, 13, 98, 169, 173, 138, 122, 86, 92, 133, 59, 175, 1, 36, 107, 159, 190, 96, 154, 193, 50, 27, 152, 191, 119, 183, 2, 170, 90, 80, 167, 58, 158, 78, 49, 146, 17, 15, 125, 51, 144, 147, 47, 117, 174, 181, 135, 120, 66, 176, 172, 85, 43, 53, 112, 149, 126, 39, 103, 160, 155, 8, 41, 101, 32, 73, 164, 129, 134, 131, 115, 88, 84, 76, 94, 14, 145, 4, 95, 192, 10, 161, 11, 65, 21, 34, 189, 142, 106, 37, 35, 63, 104, 130, 87, 151, 54, 20, 187, 3, 171, 28, 182, 108, 79, 72, 143, 89, 52, 22, 7, 55, 188, 139, 162, 23, 25, 128, 24, 136, 124, 116, 69, 48, 109, 132, 168, 185, 83, 70, 156, 180, 166, 5, 74, 110, 127, 75, 121, 123, 178, 46, 16, 57, 44, 30, 153, 140, 100, 179, 42, 62 } } } } }, 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 { "28", "1 -0.08", "14 0.27", "15 0.27", "16 0.3", "17 0.3", "18 0.72", "19 0.14", "2 -0.57", "20 -0.11", "21 0.33", "22 0.05", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.57", "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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 acceptor", "5 1 7 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 8 9 10 11 12 13 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 1 } } }