PC-Compounds ::= { { id { id cid 67927926 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 30, 30, 31 }, aid2 { 16, 18, 29, 6, 7, 8, 11, 13, 14, 20, 29, 62, 9, 34, 35, 10, 36, 37, 11, 32, 33, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 16, 19, 18, 21, 17, 20, 24, 46, 23, 25, 26, 47, 28, 22, 48, 49, 50, 30, 51, 27, 29, 27, 55, 52, 53, 54, 56, 57, 58, 59, 60, 61, 63, 31, 64, 31, 65, 66 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 17, top 20, bottom 24, below 46, parity any, 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 }, conformers { { x { { 3979, 10, -3 }, { -25506, 10, -4 }, { -4935, 10, -4 }, { 19507, 10, -4 }, { -27413, 10, -4 }, { -1468, 10, -3 }, { 2398, 10, -4 }, { 3824, 10, -4 }, { -19836, 10, -4 }, { -8598, 10, -4 }, { 10707, 10, -4 }, { 894, 10, -4 }, { 13855, 10, -4 }, { 32805, 10, -4 }, { -48598, 10, -4 }, { 22027, 10, -4 }, { -45288, 10, -4 }, { 42855, 10, -4 }, { -92, 10, -4 }, { -41817, 10, -4 }, { 36525, 10, -4 }, { -5658, 10, -4 }, { 16371, 10, -4 }, { -45242, 10, -4 }, { -48718, 10, -4 }, { -52642, 10, -4 }, { 258, 10, -3 }, { 56012, 10, -4 }, { -20096, 10, -4 }, { 49604, 10, -4 }, { 59366, 10, -4 }, { -2169, 10, -4 }, { 11002, 10, -4 }, { -22716, 10, -4 }, { -9881, 10, -4 }, { 9565, 10, -4 }, { 7761, 10, -4 }, { -22309, 10, -4 }, { -2887, 10, -3 }, { -12194, 10, -4 }, { -5063, 10, -4 }, { 16578, 10, -4 }, { -9587, 10, -4 }, { 4196, 10, -4 }, { 194, 10, -4 }, { -59434, 10, -4 }, { -3455, 10, -3 }, { -6958, 10, -4 }, { -4575, 10, -3 }, { -44202, 10, -4 }, { 29526, 10, -4 }, { -34886, 10, -4 }, { -51807, 10, -4 }, { -46649, 10, -4 }, { 22674, 10, -4 }, { -42225, 10, -4 }, { -47306, 10, -4 }, { -59124, 10, -4 }, { -50741, 10, -4 }, { -49254, 10, -4 }, { -63462, 10, -4 }, { -22626, 10, -4 }, { -1497, 10, -4 }, { 63808, 10, -4 }, { 52118, 10, -4 }, { 69549, 10, -4 } }, y { { -23752, 10, -4 }, { -39993, 10, -4 }, { 27954, 10, -4 }, { -287, 10, -4 }, { -18247, 10, -4 }, { 31585, 10, -4 }, { 40295, 10, -4 }, { 17125, 10, -4 }, { 45069, 10, -4 }, { 50808, 10, -4 }, { 10247, 10, -4 }, { 3987, 10, -4 }, { -13142, 10, -4 }, { 3361, 10, -4 }, { -7371, 10, -4 }, { -24539, 10, -4 }, { 7195, 10, -4 }, { -6401, 10, -4 }, { -15099, 10, -4 }, { -18144, 10, -4 }, { 16789, 10, -4 }, { -27753, 10, -4 }, { -37256, 10, -4 }, { -9814, 10, -4 }, { 9688, 10, -4 }, { 17601, 10, -4 }, { -38848, 10, -4 }, { -2733, 10, -4 }, { -29305, 10, -4 }, { 20374, 10, -4 }, { 10605, 10, -4 }, { 9954, 10, -4 }, { 20722, 10, -4 }, { 24317, 10, -4 }, { 32792, 10, -4 }, { 42724, 10, -4 }, { 39912, 10, -4 }, { 51652, 10, -4 }, { 4383, 10, -3 }, { 52407, 10, -4 }, { 60423, 10, -4 }, { 17492, 10, -4 }, { 3546, 10, -4 }, { -5197, 10, -4 }, { 11083, 10, -4 }, { -8803, 10, -4 }, { 8778, 10, -4 }, { -6868, 10, -4 }, { -27985, 10, -4 }, { -16863, 10, -4 }, { 25023, 10, -4 }, { -7086, 10, -4 }, { -4016, 10, -4 }, { -20355, 10, -4 }, { -46077, 10, -4 }, { 3928, 10, -4 }, { 20235, 10, -4 }, { 7045, 10, -4 }, { 27737, 10, -4 }, { 17351, 10, -4 }, { 15923, 10, -4 }, { -10125, 10, -4 }, { -4879, 10, -3 }, { -10255, 10, -4 }, { 30818, 10, -4 }, { 13339, 10, -4 } }, z { { 1907, 10, -4 }, { 1489, 10, -4 }, { 164, 10, -3 }, { 4052, 10, -4 }, { -6332, 10, -4 }, { -8644, 10, -4 }, { 4449, 10, -4 }, { -2582, 10, -4 }, { -3837, 10, -4 }, { 4739, 10, -4 }, { 9275, 10, -4 }, { 19157, 10, -4 }, { 2097, 10, -4 }, { 75, 10, -3 }, { 1171, 10, -4 }, { 741, 10, -4 }, { -3241, 10, -4 }, { -74, 10, -3 }, { 1061, 10, -4 }, { -7511, 10, -4 }, { -1543, 10, -4 }, { -986, 10, -4 }, { -1269, 10, -4 }, { 15962, 10, -4 }, { -17981, 10, -4 }, { 5309, 10, -4 }, { -2119, 10, -4 }, { -4087, 10, -4 }, { -1851, 10, -4 }, { -4919, 10, -4 }, { -6159, 10, -4 }, { -8261, 10, -4 }, { -10046, 10, -4 }, { -9683, 10, -4 }, { -18446, 10, -4 }, { -3501, 10, -4 }, { 1398, 10, -3 }, { -12226, 10, -4 }, { 2249, 10, -4 }, { 14972, 10, -4 }, { 88, 10, -3 }, { 15068, 10, -4 }, { 16031, 10, -4 }, { 24137, 10, -4 }, { 27565, 10, -4 }, { 3, 10, -3 }, { -186, 10, -3 }, { 61, 10, -3 }, { -4708, 10, -4 }, { -18108, 10, -4 }, { -634, 10, -4 }, { 18246, 10, -4 }, { 22523, 10, -4 }, { 18598, 10, -4 }, { -2204, 10, -4 }, { -24636, 10, -4 }, { -20591, 10, -4 }, { -20137, 10, -4 }, { 1611, 10, -4 }, { 15709, 10, -4 }, { 516, 10, -3 }, { -10056, 10, -4 }, { -3723, 10, -4 }, { -512, 10, -3 }, { -6529, 10, -4 }, { -8748, 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 "040C7F7600000035" }, { 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 { 1096597, 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 { 50777, 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 { "10190206 1 18339372894214852836", "10675989 125 18410008819596577666", "1100329 8 18267027347803949345", "11014199 57 17906171007776092731", "11273773 38 18409449202516835125", "11513181 2 17914046504565302463", "12788726 201 18334289864696398544", "13140716 1 18337379518024922578", "14251757 5 18336262431031735949", "14363568 33 18192159406778126513", "14394314 77 18411989057234382985", "144659 178 18336834185837348268", "14466204 15 18266733778325784714", "14765038 42 18200610111415370193", "14790565 3 18338240482715258036", "14955137 171 18118983604782134083", "15274700 232 17115795415056166462", "15320467 1 18410855464718970029", "1601671 61 18340204197671703002", "16087824 20 18411142446070678969", "16112460 7 17623576346060973465", "19311894 1 18340487888777646407", "19591789 44 18411697681856466304", "19611394 137 17970361523425191315", "20642791 105 18267289951485379906", "20764821 26 18338219493294608759", "21279426 13 18341900710080930710", "21792964 463 17531824570703606748", "23559900 14 17697323177043811104", "3493558 16 17313966236351481220", "350125 39 18410292472380092282", "50150288 127 16843332177332308225", "57307002 19 17839723105284538936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 621, 10, 0 }, { 1127, 10, -2 }, { 645, 10, -2 }, { 108, 10, -2 }, { 95, 10, -2 }, { 316, 10, -2 }, { 15, 10, -2 }, { 109, 10, -2 }, { -205, 10, -2 }, { -258, 10, -2 }, { -16, 10, -2 }, { -94, 10, -2 }, { 2, 10, -1 }, { -9, 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 { 1300553, 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 { 3532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 53, 17, 77, 38, 118, 34, 115, 110, 102, 28, 73, 111, 74, 63, 107, 16, 95, 64, 116, 94, 108, 27, 117, 47, 90, 37, 114, 104, 66, 112, 72, 44, 97, 10, 106, 42, 100, 119, 20, 56, 76, 113, 65, 45, 61, 14, 41, 71, 75, 68, 88, 50, 79, 6, 31, 109, 99, 32, 89, 91, 40, 48, 80, 84, 5, 98, 18, 59, 86, 21, 1, 81, 62, 57, 96, 35, 49, 87, 29, 85, 60, 101, 51, 11, 82, 39, 69, 55, 54, 19, 58, 46, 83, 24, 78, 9, 70, 13, 93, 30, 92, 103, 25, 22, 67, 36, 12, 3, 105, 33, 23, 52, 15, 8, 7, 4, 26, 2, 43 } } } } }, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "16 0.1", "18 0.1", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "22 0.09", "23 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.81", "30 -0.15", "31 -0.15", "4 -0.57", "48 0.15", "5 -0.73", "51 0.15", "55 0.15", "6 0.27", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.27", "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 { 94, 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 { "10", "1 2 acceptor", "1 24 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "3 17 25 26 hydrophobe", "5 3 6 7 9 10 rings", "6 1 4 13 14 16 18 rings", "6 13 16 19 22 23 27 rings", "6 14 18 21 28 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }