PC-Compounds ::= { { id { id cid 57077906 }, 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, 74, 75 }, element { p, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 5, 6, 7, 32, 20, 25, 31, 74, 75, 19, 20, 22, 21, 25, 59, 24, 31, 66, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 17, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 19, 49, 50, 51, 52, 21, 23, 53, 54, 55, 56, 26, 57, 58, 25, 27, 60, 61, 62, 63, 28, 64, 65, 29, 30, 33, 67, 34, 68, 35, 33, 34, 69, 70, 71, 72, 73 }, order { single, single, double, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 9, top 20, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 27, bottom 25, below 60, parity counterclockwise, type tetrahedral } }, 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, 74, 75 }, conformers { { x { { 49892, 10, -4 }, { -49089, 10, -4 }, { -9404, 10, -4 }, { -19997, 10, -4 }, { 60909, 10, -4 }, { 51853, 10, -4 }, { 52182, 10, -4 }, { -41106, 10, -4 }, { -27119, 10, -4 }, { -9968, 10, -4 }, { 4493, 10, -4 }, { 11923, 10, -4 }, { 12909, 10, -4 }, { 2577, 10, -3 }, { 26755, 10, -4 }, { -9095, 10, -4 }, { 34074, 10, -4 }, { -18658, 10, -4 }, { -32118, 10, -4 }, { -41499, 10, -4 }, { -31637, 10, -4 }, { -4967, 10, -3 }, { -38366, 10, -4 }, { -14136, 10, -4 }, { -16292, 10, -4 }, { -29174, 10, -4 }, { -3785, 10, -4 }, { 9569, 10, -4 }, { 19296, 10, -4 }, { 12187, 10, -4 }, { -13275, 10, -4 }, { 34259, 10, -4 }, { 31642, 10, -4 }, { 24532, 10, -4 }, { -7857, 10, -4 }, { 2924, 10, -4 }, { 12955, 10, -4 }, { 6122, 10, -4 }, { 7953, 10, -4 }, { 14046, 10, -4 }, { 24718, 10, -4 }, { 31011, 10, -4 }, { 32674, 10, -4 }, { 2576, 10, -3 }, { -7936, 10, -4 }, { -13674, 10, -4 }, { 43659, 10, -4 }, { 36346, 10, -4 }, { -20272, 10, -4 }, { -14097, 10, -4 }, { -37007, 10, -4 }, { -30715, 10, -4 }, { -22694, 10, -4 }, { -56168, 10, -4 }, { -55887, 10, -4 }, { -43424, 10, -4 }, { -4164, 10, -3 }, { -47427, 10, -4 }, { -32617, 10, -4 }, { -2358, 10, -3 }, { -3413, 10, -3 }, { -2657, 10, -3 }, { -19916, 10, -4 }, { -2387, 10, -4 }, { -7534, 10, -4 }, { -4237, 10, -4 }, { 17401, 10, -4 }, { 4729, 10, -4 }, { 39164, 10, -4 }, { 26466, 10, -4 }, { 281, 10, -3 }, { -9175, 10, -4 }, { -13238, 10, -4 }, { 70406, 10, -4 }, { 59817, 10, -4 } }, y { { -5748, 10, -4 }, { -2071, 10, -4 }, { -533, 10, -3 }, { -52266, 10, -4 }, { -17109, 10, -4 }, { -4144, 10, -4 }, { 7082, 10, -4 }, { 19658, 10, -4 }, { -10327, 10, -4 }, { -31365, 10, -4 }, { 40049, 10, -4 }, { 53373, 10, -4 }, { 28389, 10, -4 }, { 52951, 10, -4 }, { 2801, 10, -3 }, { 40539, 10, -4 }, { 41298, 10, -4 }, { 3002, 10, -3 }, { 29869, 10, -4 }, { 6632, 10, -4 }, { 3202, 10, -4 }, { 24058, 10, -4 }, { 4552, 10, -4 }, { -28558, 10, -4 }, { -135, 10, -2 }, { 426, 10, -4 }, { -33168, 10, -4 }, { -26338, 10, -4 }, { -31974, 10, -4 }, { -14394, 10, -4 }, { -43035, 10, -4 }, { -13725, 10, -4 }, { -25669, 10, -4 }, { -8088, 10, -4 }, { -43296, 10, -4 }, { 38526, 10, -4 }, { 55746, 10, -4 }, { 61507, 10, -4 }, { 18811, 10, -4 }, { 29268, 10, -4 }, { 52046, 10, -4 }, { 6238, 10, -3 }, { 19973, 10, -4 }, { 25653, 10, -4 }, { 39181, 10, -4 }, { 50406, 10, -4 }, { 40891, 10, -4 }, { 42947, 10, -4 }, { 32022, 10, -4 }, { 2011, 10, -3 }, { 39629, 10, -4 }, { 28584, 10, -4 }, { 9424, 10, -4 }, { 32101, 10, -4 }, { 15835, 10, -4 }, { 27685, 10, -4 }, { 14895, 10, -4 }, { -1632, 10, -4 }, { -17865, 10, -4 }, { -33821, 10, -4 }, { 2153, 10, -4 }, { -10191, 10, -4 }, { 6268, 10, -4 }, { -44035, 10, -4 }, { -31268, 10, -4 }, { -24463, 10, -4 }, { -41287, 10, -4 }, { -991, 10, -3 }, { -30126, 10, -4 }, { 121, 10, -3 }, { -40873, 10, -4 }, { -53272, 10, -4 }, { -36012, 10, -4 }, { -14654, 10, -4 }, { 508, 10, -4 } }, z { { 4267, 10, -4 }, { -3564, 10, -4 }, { -4409, 10, -4 }, { -15054, 10, -4 }, { 7789, 10, -4 }, { -11747, 10, -4 }, { 11722, 10, -4 }, { -4258, 10, -4 }, { 9755, 10, -4 }, { -12861, 10, -4 }, { -7465, 10, -4 }, { -579, 10, -3 }, { -2108, 10, -4 }, { -12213, 10, -4 }, { -8535, 10, -4 }, { -504, 10, -4 }, { -6928, 10, -4 }, { -6172, 10, -4 }, { 997, 10, -4 }, { 841, 10, -4 }, { 12022, 10, -4 }, { -15249, 10, -4 }, { 25711, 10, -4 }, { 647, 10, -4 }, { 1664, 10, -4 }, { 37127, 10, -4 }, { 10973, 10, -4 }, { 93, 10, -2 }, { 1042, 10, -4 }, { 16012, 10, -4 }, { -19578, 10, -4 }, { 6214, 10, -4 }, { -5, 10, -2 }, { 14471, 10, -4 }, { -3362, 10, -3 }, { -18234, 10, -4 }, { 4877, 10, -4 }, { -10311, 10, -4 }, { -4001, 10, -4 }, { 8774, 10, -4 }, { -23095, 10, -4 }, { -10287, 10, -4 }, { -4045, 10, -4 }, { -19202, 10, -4 }, { 10318, 10, -4 }, { -1961, 10, -4 }, { -12222, 10, -4 }, { 3677, 10, -4 }, { -1684, 10, -3 }, { -5667, 10, -4 }, { -131, 10, -4 }, { 11761, 10, -4 }, { 11709, 10, -4 }, { -1168, 10, -3 }, { -1888, 10, -3 }, { -23456, 10, -4 }, { 27275, 10, -4 }, { 26093, 10, -4 }, { 13779, 10, -4 }, { 2467, 10, -4 }, { 46735, 10, -4 }, { 36607, 10, -4 }, { 37004, 10, -4 }, { 10284, 10, -4 }, { 21117, 10, -4 }, { -17642, 10, -4 }, { -4229, 10, -4 }, { 22523, 10, -4 }, { -6945, 10, -4 }, { 19737, 10, -4 }, { -33593, 10, -4 }, { -37898, 10, -4 }, { -39747, 10, -4 }, { 7742, 10, -4 }, { -15087, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366F09200000002" }, { 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 { 287286, 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 { 60939, 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 { "10006869 2 17900242123056288178", "11285246 1 15677159873524390983", "12788726 201 17393603580289521393", "1361 2 18266160765665025597", "14040222 75 18192438463503744276", "14363568 33 18190488058435152145", "15320467 1 18191583039130919184", "15961568 22 18192990409618700445", "16067690 210 17607524627145933704", "17627616 140 18045785843014398460", "20764821 26 18190737729658979644", "21033648 144 18198347256018807035", "22113638 7 18409440380237206276", "25265897 201 17840906076046449798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67397, 10, -2 }, { 958, 10, -2 }, { 874, 10, -2 }, { 234, 10, -2 }, { 462, 10, -2 }, { 457, 10, -2 }, { 47, 10, -2 }, { 244, 10, -2 }, { 18, 10, -1 }, { 21, 10, -1 }, { -647, 10, -2 }, { -216, 10, -2 }, { -238, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1347576, 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 { 3978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 70, 10, 90, 84, 86, 83, 99, 5, 88, 98, 47, 63, 44, 34, 12, 87, 82, 26, 69, 40, 16, 46, 91, 64, 92, 72, 17, 54, 56, 38, 71, 45, 55, 32, 19, 25, 78, 96, 66, 6, 58, 24, 13, 93, 11, 81, 53, 50, 28, 75, 9, 41, 60, 79, 74, 77, 100, 15, 51, 94, 48, 33, 21, 62, 76, 89, 3, 30, 59, 80, 31, 85, 43, 73, 8, 29, 49, 20, 18, 22, 23, 95, 65, 67, 39, 52, 57, 68, 42, 61, 37, 1, 36, 4, 97, 14, 35, 27 } } } } }, 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 { "33", "1 1.38", "10 -0.73", "19 0.3", "2 -0.57", "20 0.57", "21 0.36", "22 0.3", "24 0.36", "25 0.57", "27 0.14", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.57", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.06", "4 -0.57", "5 -0.77", "59 0.37", "6 -0.77", "66 0.37", "67 0.15", "68 0.15", "69 0.15", "7 -0.7", "70 0.15", "74 0.5", "75 0.5", "8 -0.66", "9 -0.73" } }, { 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 { 162, 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 { "12", "1 10 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "4 1 5 6 7 anion", "6 11 12 13 14 15 17 rings", "6 28 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }