PC-Compounds ::= { { id { id cid 56727007 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 22, 24, 17, 19, 20, 13, 17, 19, 19, 20, 40, 8, 9, 10, 27, 11, 12, 14, 28, 29, 30, 31, 32, 15, 33, 16, 34, 15, 16, 35, 36, 37, 38, 39, 18, 20, 21, 22, 41, 23, 25, 42, 25, 26, 43, 44, 45, 46 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 27, parity any, type tetrahedral }, planar { left 18, ltop 17, lbottom 20, right 21, rtop 41, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { -49153, 10, -4 }, { -1851, 10, -4 }, { 879, 10, -3 }, { -35062, 10, -4 }, { 4457, 10, -4 }, { -12712, 10, -4 }, { 6043, 10, -3 }, { 45663, 10, -4 }, { 69574, 10, -4 }, { 64546, 10, -4 }, { 36926, 10, -4 }, { 40839, 10, -4 }, { 18544, 10, -4 }, { 66776, 10, -4 }, { 23368, 10, -4 }, { 2728, 10, -3 }, { -4769, 10, -4 }, { -19058, 10, -4 }, { 926, 10, -4 }, { -23314, 10, -4 }, { -28559, 10, -4 }, { -43065, 10, -4 }, { -52278, 10, -4 }, { -62399, 10, -4 }, { -64834, 10, -4 }, { -71064, 10, -4 }, { 62141, 10, -4 }, { 80027, 10, -4 }, { 6867, 10, -3 }, { 63817, 10, -4 }, { 58207, 10, -4 }, { 74911, 10, -4 }, { 40535, 10, -4 }, { 47463, 10, -4 }, { 67514, 10, -4 }, { 74088, 10, -4 }, { 56827, 10, -4 }, { 16695, 10, -4 }, { 23657, 10, -4 }, { -15216, 10, -4 }, { -25839, 10, -4 }, { -50273, 10, -4 }, { -74443, 10, -4 }, { -67985, 10, -4 }, { -70525, 10, -4 }, { -81508, 10, -4 } }, y { { -1141, 10, -4 }, { -18754, 10, -4 }, { 2706, 10, -3 }, { 14708, 10, -4 }, { 3902, 10, -4 }, { 20054, 10, -4 }, { -8837, 10, -4 }, { -5479, 10, -4 }, { 3566, 10, -4 }, { -18946, 10, -4 }, { -867, 10, -3 }, { 795, 10, -4 }, { 692, 10, -4 }, { 13663, 10, -4 }, { -5585, 10, -4 }, { 3882, 10, -4 }, { -6796, 10, -4 }, { -2647, 10, -4 }, { 17547, 10, -4 }, { 1127, 10, -3 }, { -1194, 10, -3 }, { -954, 10, -3 }, { -15042, 10, -4 }, { -128, 10, -3 }, { -9679, 10, -4 }, { 7196, 10, -4 }, { -13667, 10, -4 }, { 341, 10, -4 }, { 8593, 10, -4 }, { -14751, 10, -4 }, { -27878, 10, -4 }, { -22157, 10, -4 }, { -13539, 10, -4 }, { 3357, 10, -4 }, { 8975, 10, -4 }, { 218, 10, -2 }, { 18105, 10, -4 }, { -8062, 10, -4 }, { 87, 10, -2 }, { 29786, 10, -4 }, { -22377, 10, -4 }, { -22045, 10, -4 }, { -11699, 10, -4 }, { 17675, 10, -4 }, { 4125, 10, -4 }, { 6514, 10, -4 } }, z { { -873, 10, -3 }, { 961, 10, -4 }, { 3247, 10, -4 }, { 4965, 10, -4 }, { 1854, 10, -4 }, { 5243, 10, -4 }, { -2656, 10, -4 }, { -1461, 10, -4 }, { -1989, 10, -4 }, { 8115, 10, -4 }, { -11857, 10, -4 }, { 10025, 10, -4 }, { 717, 10, -4 }, { -13055, 10, -4 }, { -10769, 10, -4 }, { 11114, 10, -4 }, { 1213, 10, -4 }, { 1613, 10, -4 }, { 3626, 10, -4 }, { 4099, 10, -4 }, { -205, 10, -4 }, { 46, 10, -4 }, { 8654, 10, -4 }, { -5692, 10, -4 }, { 4926, 10, -4 }, { -14004, 10, -4 }, { -12375, 10, -4 }, { -2853, 10, -4 }, { 7716, 10, -4 }, { 18209, 10, -4 }, { 774, 10, -3 }, { 661, 10, -3 }, { -20876, 10, -4 }, { 18244, 10, -4 }, { -22919, 10, -4 }, { -1263, 10, -3 }, { -12062, 10, -4 }, { -18984, 10, -4 }, { 20159, 10, -4 }, { 678, 10, -3 }, { -1585, 10, -4 }, { 16642, 10, -4 }, { 9438, 10, -4 }, { -13319, 10, -4 }, { -24494, 10, -4 }, { -10802, 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 "036195DF00000002" }, { 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 { 837612, 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 { 50764, 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 { "10 15 17845922001760164538", "10595046 47 18335989684341154696", "10906281 52 18270422558348489366", "11089746 13 14129061434536832023", "11315181 36 18408045121920300337", "11524674 6 15985103028762791015", "11719270 70 18342173345888507958", "11796584 16 17603587438994286459", "11963148 33 18342451560843097166", "12011746 2 18413387644028617027", "12166972 35 17967254204284215940", "12236239 1 17821729429532725874", "12516196 113 18343866636570193896", "13288520 33 18412826885083477697", "13685833 64 18342742926727452626", "13782708 43 17561080289510250102", "13862211 1 18341891900791477571", "13914758 101 16878220879197103268", "14251752 14 17822004281606374287", "14251764 18 18060420214215317354", "14840074 17 17561362876878067031", "15183329 4 17846498131844804910", "15849732 13 17967252013882783830", "16087824 20 18267867182654420809", "18006028 8 18131349713249063457", "19141452 34 17561080349871953151", "21150785 3 17894632577945120964", "21236236 1 18271810077767330849", "21267235 1 18412831300199068827", "21792934 111 18340754984573050584", "21792961 116 18114179706111776379", "22224240 67 16272203094450818894", "23198884 109 16081087069821059727", "23402539 116 18341047432969337700", "23522609 53 18055665930222128568", "23536379 177 16588021308027557967", "23559900 14 18338230582858059873", "23569914 152 16906365942339072853", "23576562 1 18116427240869729511", "29717793 49 17385446497192159518", "3004659 81 18187362151113972256", "3009799 131 18334574650565470621", "3178227 256 18337122240967479603", "335352 9 18412542133415836101", "3633792 109 17531242816855452210", "4098825 35 17023174973222954103", "4325135 7 18409171035044490820", "504579 68 18187377532409880646", "5104073 3 17487903311379144594", "59755656 215 18411418375738429231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50163, 10, -2 }, { 1952, 10, -2 }, { 188, 10, -2 }, { 108, 10, -2 }, { 58, 10, -2 }, { 6, 10, -1 }, { 18, 10, -2 }, { -357, 10, -2 }, { 406, 10, -2 }, { -29, 10, -2 }, { -3, 10, -1 }, { -24, 10, -2 }, { 7, 10, -2 }, { -2, 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 { 1082605, 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 { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 11, 5, 12, 3, 8, 10, 9, 1, 7, 4, 6 } } } } }, 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 -0.28", "11 -0.15", "12 -0.15", "13 0.12", "15 -0.15", "16 -0.15", "17 0.62", "18 0.03", "19 0.69", "2 -0.57", "20 0.62", "21 -0.11", "22 0.09", "23 -0.15", "24 -0.04", "25 -0.15", "26 0.18", "3 -0.57", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.24", "6 -0.49", "7 0.14", "8 -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 { 44, 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 1 acceptor", "1 10 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 22 23 24 25 rings", "6 5 6 17 18 19 20 rings", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }