PC-Compounds ::= { { id { id cid 56570743 }, 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 }, element { s, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24 }, aid2 { 16, 21, 12, 6, 6, 7, 8, 12, 23, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 17, 15, 14, 18, 19, 33, 16, 34, 35, 20, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 23, 46, 23, 24, 24, 47, 48 }, order { single, single, double, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -33535, 10, -4 }, { 32038, 10, -4 }, { -16391, 10, -4 }, { -16924, 10, -4 }, { 33749, 10, -4 }, { -14094, 10, -4 }, { 48406, 10, -4 }, { 2758, 10, -3 }, { 53545, 10, -4 }, { 32103, 10, -4 }, { 4716, 10, -3 }, { 26882, 10, -4 }, { -55438, 10, -4 }, { -51916, 10, -4 }, { 12224, 10, -4 }, { -36867, 10, -4 }, { 54316, 10, -4 }, { -70505, 10, -4 }, { -49893, 10, -4 }, { 5879, 10, -4 }, { -15628, 10, -4 }, { 4643, 10, -4 }, { -8047, 10, -4 }, { -9284, 10, -4 }, { 51882, 10, -4 }, { 52306, 10, -4 }, { 16676, 10, -4 }, { 30667, 10, -4 }, { 51004, 10, -4 }, { 64475, 10, -4 }, { 28074, 10, -4 }, { 28039, 10, -4 }, { -50737, 10, -4 }, { -56741, 10, -4 }, { -56228, 10, -4 }, { -32451, 10, -4 }, { -32036, 10, -4 }, { 65146, 10, -4 }, { 49498, 10, -4 }, { -75758, 10, -4 }, { -72708, 10, -4 }, { -74599, 10, -4 }, { -53121, 10, -4 }, { -38961, 10, -4 }, { -53373, 10, -4 }, { 11845, 10, -4 }, { 9491, 10, -4 }, { -14926, 10, -4 } }, y { { 10855, 10, -4 }, { 18157, 10, -4 }, { 23545, 10, -4 }, { 39564, 10, -4 }, { 1169, 10, -4 }, { 27865, 10, -4 }, { 897, 10, -4 }, { -8271, 10, -4 }, { -13179, 10, -4 }, { -22587, 10, -4 }, { -2328, 10, -3 }, { 10271, 10, -4 }, { -23545, 10, -4 }, { -8951, 10, -4 }, { 10529, 10, -4 }, { -6484, 10, -4 }, { -32005, 10, -4 }, { -25727, 10, -4 }, { -32944, 10, -4 }, { 18912, 10, -4 }, { 1102, 10, -3 }, { 2393, 10, -4 }, { 19157, 10, -4 }, { 2638, 10, -4 }, { 4212, 10, -4 }, { 7964, 10, -4 }, { -7789, 10, -4 }, { -5219, 10, -4 }, { -15819, 10, -4 }, { -1333, 10, -3 }, { -29326, 10, -4 }, { -25833, 10, -4 }, { -26101, 10, -4 }, { -6269, 10, -4 }, { -2416, 10, -4 }, { -12723, 10, -4 }, { -8913, 10, -4 }, { -32241, 10, -4 }, { -39108, 10, -4 }, { -23545, 10, -4 }, { -36079, 10, -4 }, { -19198, 10, -4 }, { -29939, 10, -4 }, { -33311, 10, -4 }, { -43197, 10, -4 }, { 25235, 10, -4 }, { -4158, 10, -4 }, { -3711, 10, -4 } }, z { { 5597, 10, -4 }, { 16238, 10, -4 }, { -23419, 10, -4 }, { -8418, 10, -4 }, { 268, 10, -4 }, { -11889, 10, -4 }, { 487, 10, -4 }, { -9196, 10, -4 }, { 3581, 10, -4 }, { -6275, 10, -4 }, { -5629, 10, -4 }, { 8331, 10, -4 }, { -2951, 10, -4 }, { 55, 10, -3 }, { 7541, 10, -4 }, { 147, 10, -3 }, { -12864, 10, -4 }, { -4425, 10, -4 }, { 7785, 10, -4 }, { -1626, 10, -4 }, { 6044, 10, -4 }, { 15961, 10, -4 }, { -2375, 10, -4 }, { 15213, 10, -4 }, { -9374, 10, -4 }, { 7882, 10, -4 }, { -8883, 10, -4 }, { -19271, 10, -4 }, { 13924, 10, -4 }, { 2794, 10, -4 }, { -13922, 10, -4 }, { 3386, 10, -4 }, { -12531, 10, -4 }, { 10045, 10, -4 }, { -7149, 10, -4 }, { 9267, 10, -4 }, { -8052, 10, -4 }, { -12304, 10, -4 }, { -19498, 10, -4 }, { 4935, 10, -4 }, { -7238, 10, -4 }, { -12204, 10, -4 }, { 17811, 10, -4 }, { 7615, 10, -4 }, { 6096, 10, -4 }, { -8173, 10, -4 }, { 23154, 10, -4 }, { 21997, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F337700000001" }, { 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 { 622829, 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 { 40698, 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 { "10042902 136 18410301306573990799", "11796584 16 18049438141990728938", "12623949 98 18131079263279328814", "13533116 47 17988362688680854939", "13955234 65 17702375350651840568", "14216079 64 18343020030414406095", "14251751 18 18343304734219735423", "14251764 30 18411133671483927543", "14910302 57 18338229367097244449", "15475509 35 17704067442827485498", "1813 80 18261390109271243645", "18222031 100 18188203320902083833", "19141452 34 18268440044547667105", "21033650 10 17240759528673055717", "21285901 2 18334288807754602583", "21307412 95 18267302032990805519", "21641784 216 16370716007662763453", "22620623 9 17968652710208405069", "23379529 103 18409732893496216739", "23559900 14 18271800199052640369", "244849 19 17844782872441927553", "2838139 119 11025793232191182259", "33382 64 18131354141339292523", "439807 62 18412829092718416387", "44062 13 18194403290592421702", "46194498 28 17823411781149461789", "5104073 3 17489592251074616843", "5718773 13 18339641132123923626", "59755656 520 17980760438002161585", "621550 34 18198610219812955696", "7399639 24 18269821160006817784", "7970288 3 18339642364705515439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47019, 10, -2 }, { 1442, 10, -2 }, { 422, 10, -2 }, { 141, 10, -2 }, { 859, 10, -2 }, { 41, 10, -2 }, { -2, 10, -1 }, { 1889, 10, -2 }, { -15, 10, -1 }, { 194, 10, -2 }, { -162, 10, -2 }, { -9, 10, -2 }, { -71, 10, -2 }, { 224, 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 { 952349, 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 { 2767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 136, 68, 120, 134, 155, 146, 33, 153, 38, 93, 49, 75, 165, 170, 21, 66, 127, 53, 78, 103, 106, 32, 174, 39, 58, 86, 138, 132, 79, 69, 11, 83, 99, 89, 107, 91, 162, 73, 34, 110, 137, 100, 117, 44, 133, 98, 36, 168, 85, 77, 84, 61, 122, 90, 142, 151, 80, 175, 141, 17, 74, 114, 54, 81, 147, 62, 104, 139, 25, 111, 171, 105, 131, 148, 102, 116, 45, 30, 2, 95, 160, 41, 119, 64, 124, 143, 35, 19, 161, 118, 82, 150, 23, 123, 115, 60, 140, 43, 76, 163, 71, 130, 52, 109, 59, 157, 154, 47, 92, 126, 96, 172, 42, 94, 15, 13, 40, 55, 159, 113, 128, 167, 48, 12, 112, 70, 28, 149, 164, 24, 169, 72, 144, 26, 125, 5, 108, 135, 166, 158, 152, 14, 27, 37, 31, 129, 63, 10, 56, 121, 65, 97, 18, 4, 145, 6, 51, 101, 50, 22, 156, 7, 16, 20, 67, 9, 46, 88, 29, 8, 3, 57, 173 } } } } }, 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 { "25", "1 -0.33", "10 0.14", "11 -0.28", "12 0.54", "15 0.09", "16 0.23", "17 -0.3", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 0.13", "24 -0.15", "3 -0.52", "38 0.15", "39 0.15", "4 -0.52", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "6 0.91", "7 0.3", "8 0.3", "9 0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "3 13 18 19 hydrophobe", "4 1 13 14 16 hydrophobe", "6 15 20 21 22 23 24 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 } } }