PC-Compounds ::= { { id { id cid 60159924 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 14, 11, 13, 5, 7, 11, 13, 35, 13, 16, 37, 8, 9, 10, 26, 27, 28, 29, 30, 31, 32, 33, 34, 12, 14, 15, 17, 18, 36, 19, 22, 20, 38, 20, 39, 21, 40, 41, 23, 25, 24, 42, 24, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 35713, 10, -4 }, { 39, 10, -1 }, { -4137, 10, -4 }, { 19139, 10, -4 }, { 6871, 10, -4 }, { -15622, 10, -4 }, { 21762, 10, -4 }, { 34402, 10, -4 }, { 9805, 10, -4 }, { 23822, 10, -4 }, { 28026, 10, -4 }, { 2404, 10, -3 }, { -4427, 10, -4 }, { 27074, 10, -4 }, { 17048, 10, -4 }, { -28914, 10, -4 }, { 23116, 10, -4 }, { 1309, 10, -3 }, { -38892, 10, -4 }, { 16123, 10, -4 }, { -52005, 10, -4 }, { -32049, 10, -4 }, { -55141, 10, -4 }, { -45163, 10, -4 }, { -6268, 10, -3 }, { 36096, 10, -4 }, { 33528, 10, -4 }, { 43446, 10, -4 }, { 12017, 10, -4 }, { 7682, 10, -4 }, { 666, 10, -4 }, { 24903, 10, -4 }, { 32786, 10, -4 }, { 15296, 10, -4 }, { 6702, 10, -4 }, { 14652, 10, -4 }, { -14089, 10, -4 }, { 254, 10, -2 }, { 7649, 10, -4 }, { -36461, 10, -4 }, { 1304, 10, -3 }, { -24887, 10, -4 }, { -65323, 10, -4 }, { -47618, 10, -4 }, { -67108, 10, -4 }, { -58657, 10, -4 }, { -70604, 10, -4 } }, y { { 14032, 10, -4 }, { -4983, 10, -4 }, { -9869, 10, -4 }, { -11755, 10, -4 }, { -8463, 10, -4 }, { -4177, 10, -4 }, { -26032, 10, -4 }, { -2881, 10, -3 }, { -33283, 10, -4 }, { -30897, 10, -4 }, { -2387, 10, -4 }, { 11811, 10, -4 }, { -7718, 10, -4 }, { 20024, 10, -4 }, { 16971, 10, -4 }, { -2378, 10, -4 }, { 334, 10, -2 }, { 30347, 10, -4 }, { 121, 10, -3 }, { 38562, 10, -4 }, { 2989, 10, -4 }, { -4188, 10, -4 }, { 1179, 10, -4 }, { -2409, 10, -4 }, { 6823, 10, -4 }, { -39593, 10, -4 }, { -24623, 10, -4 }, { -24611, 10, -4 }, { -44021, 10, -4 }, { -30081, 10, -4 }, { -32679, 10, -4 }, { -41804, 10, -4 }, { -26725, 10, -4 }, { -28281, 10, -4 }, { -6267, 10, -4 }, { 10691, 10, -4 }, { -2711, 10, -4 }, { 39934, 10, -4 }, { 34366, 10, -4 }, { 2607, 10, -4 }, { 48976, 10, -4 }, { -6968, 10, -4 }, { 2516, 10, -4 }, { -3821, 10, -4 }, { -2141, 10, -4 }, { 13112, 10, -4 }, { 12577, 10, -4 } }, z { { 21507, 10, -4 }, { -8352, 10, -4 }, { -13257, 10, -4 }, { 1585, 10, -4 }, { 7032, 10, -4 }, { 6413, 10, -4 }, { 1675, 10, -4 }, { 9893, 10, -4 }, { 7938, 10, -4 }, { -12717, 10, -4 }, { -3448, 10, -4 }, { -3051, 10, -4 }, { -1161, 10, -4 }, { 7806, 10, -4 }, { -13961, 10, -4 }, { 1947, 10, -4 }, { 7754, 10, -4 }, { -14014, 10, -4 }, { 11009, 10, -4 }, { -3157, 10, -4 }, { 6601, 10, -4 }, { -11523, 10, -4 }, { -687, 10, -3 }, { -15933, 10, -4 }, { 16284, 10, -4 }, { 10917, 10, -4 }, { 19989, 10, -4 }, { 5392, 10, -4 }, { 8632, 10, -4 }, { 18212, 10, -4 }, { 1938, 10, -4 }, { -12997, 10, -4 }, { -17403, 10, -4 }, { -19083, 10, -4 }, { 16935, 10, -4 }, { -22504, 10, -4 }, { 16359, 10, -4 }, { 16136, 10, -4 }, { -22511, 10, -4 }, { 21519, 10, -4 }, { -32, 10, -2 }, { -19125, 10, -4 }, { -10426, 10, -4 }, { -26419, 10, -4 }, { 20736, 10, -4 }, { 24299, 10, -4 }, { 11376, 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 "0395F7B400000001" }, { 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 { 832059, 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 { 35574, 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 { "10483366 6 18117867545389724548", "12403259 327 16805872000429889584", "12633257 1 17749662004071947641", "13134695 92 18335699395236867766", "13140716 1 18191586565208839888", "13583140 156 18333454253219031775", "13878862 14 18263348236670474173", "15081414 286 18408888408330904972", "151778 21 18043263528990987877", "15420108 30 18057303159091468146", "17818456 19 17559124168515395249", "17844677 252 18335987459537272965", "1813 80 18126853689881115703", "20511986 3 17631718457260913089", "21033648 144 18339072787495510045", "21033648 29 17676480641027132861", "21041028 32 18193271893079818164", "21344244 78 18270110206851752227", "21641784 216 17826254908166621406", "21860390 5 18413112740373215758", "22122407 14 18197237888337587385", "22149856 69 18127706027185635467", "22289505 5 18260544472527182405", "23558518 356 18050563251191637662", "23559900 14 18334299760085199187", "283562 15 17902799561908236938", "2838139 119 16126390397760839368", "3060560 45 18341896303328154646", "4409770 3 16969144735489319278", "474 4 18339355395953332657", "49207404 50 17970923386318369153", "57527573 199 17701532038218906856", "5895379 119 15769232560616991001", "633830 44 18271250537901677141", "6443956 14 18336547114486153812", "6823239 73 16588319275720786159", "9777508 108 17971485236618589163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48968, 10, -2 }, { 1059, 10, -2 }, { 419, 10, -2 }, { 165, 10, -2 }, { 2077, 10, -2 }, { 57, 10, -2 }, { -14, 10, -2 }, { 11, 10, -1 }, { -256, 10, -2 }, { -698, 10, -2 }, { 9, 10, -2 }, { 22, 10, -2 }, { 35, 10, -2 }, { -24, 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 { 1026043, 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 { 2779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 81, 70, 36, 80, 55, 57, 49, 21, 97, 60, 50, 84, 88, 73, 29, 98, 108, 71, 93, 19, 24, 33, 56, 102, 78, 59, 61, 94, 30, 72, 90, 86, 51, 95, 100, 92, 13, 54, 31, 48, 89, 28, 7, 76, 35, 44, 37, 107, 18, 52, 87, 65, 39, 67, 53, 12, 42, 10, 68, 75, 25, 40, 23, 16, 104, 22, 5, 101, 43, 96, 38, 9, 105, 17, 41, 103, 106, 91, 20, 64, 83, 82, 47, 99, 32, 34, 85, 8, 11, 6, 66, 15, 45, 46, 62, 27, 58, 63, 69, 77, 26, 74, 79, 3, 2, 4 } } } } }, 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 { "32", "1 -0.18", "11 0.54", "12 0.09", "13 0.69", "14 0.18", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "3 -0.57", "35 0.37", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.43", "6 -0.55", "7 0.3" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "4 7 8 9 10 hydrophobe", "6 12 14 15 17 18 20 rings", "6 16 19 21 22 23 24 rings" } } }, count { heavy-atom 25, 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 3 } } }