PC-Compounds ::= { { id { id cid 60158990 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22 }, aid2 { 7, 15, 15, 19, 22, 20, 22, 15, 16, 38, 7, 8, 10, 11, 9, 23, 9, 24, 25, 26, 27, 12, 28, 29, 13, 30, 31, 14, 32, 33, 14, 34, 35, 36, 37, 17, 18, 19, 39, 21, 40, 20, 21, 41, 42, 43 }, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 9, below 23, 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 }, conformers { { x { { 13409, 10, -4 }, { -2215, 10, -4 }, { -50931, 10, -4 }, { -63266, 10, -4 }, { -817, 10, -3 }, { 38459, 10, -4 }, { 23823, 10, -4 }, { 40667, 10, -4 }, { 25432, 10, -4 }, { 46457, 10, -4 }, { 39356, 10, -4 }, { 6103, 10, -3 }, { 53948, 10, -4 }, { 62159, 10, -4 }, { 548, 10, -4 }, { -22295, 10, -4 }, { -28979, 10, -4 }, { -29493, 10, -4 }, { -42769, 10, -4 }, { -49812, 10, -4 }, { -43455, 10, -4 }, { -63903, 10, -4 }, { 22834, 10, -4 }, { 46593, 10, -4 }, { 44565, 10, -4 }, { 22016, 10, -4 }, { 21136, 10, -4 }, { 42108, 10, -4 }, { 46045, 10, -4 }, { 33935, 10, -4 }, { 34727, 10, -4 }, { 66559, 10, -4 }, { 65717, 10, -4 }, { 58361, 10, -4 }, { 54446, 10, -4 }, { 72668, 10, -4 }, { 58696, 10, -4 }, { -3936, 10, -4 }, { -24172, 10, -4 }, { -24249, 10, -4 }, { -49042, 10, -4 }, { -69119, 10, -4 }, { -69653, 10, -4 } }, y { { -1463, 10, -4 }, { 15236, 10, -4 }, { 15871, 10, -4 }, { -4788, 10, -4 }, { -7374, 10, -4 }, { 353, 10, -3 }, { 842, 10, -3 }, { 16829, 10, -4 }, { 17553, 10, -4 }, { 2287, 10, -4 }, { -9366, 10, -4 }, { -1098, 10, -4 }, { -12838, 10, -4 }, { -13836, 10, -4 }, { 3312, 10, -4 }, { -7068, 10, -4 }, { 5193, 10, -4 }, { -19122, 10, -4 }, { 4985, 10, -4 }, { -6813, 10, -4 }, { -19053, 10, -4 }, { 9603, 10, -4 }, { 1423, 10, -3 }, { 16181, 10, -4 }, { 25101, 10, -4 }, { 13118, 10, -4 }, { 27567, 10, -4 }, { -5558, 10, -4 }, { 11599, 10, -4 }, { -84, 10, -2 }, { -17672, 10, -4 }, { -2349, 10, -4 }, { 7211, 10, -4 }, { -521, 10, -3 }, { -22347, 10, -4 }, { -15697, 10, -4 }, { -22406, 10, -4 }, { -16617, 10, -4 }, { 14841, 10, -4 }, { -28645, 10, -4 }, { -28324, 10, -4 }, { 13293, 10, -4 }, { 12462, 10, -4 } }, z { { 1851, 10, -4 }, { 2168, 10, -4 }, { 733, 10, -4 }, { -602, 10, -4 }, { 929, 10, -4 }, { 347, 10, -4 }, { 2627, 10, -4 }, { -7552, 10, -4 }, { -9665, 10, -4 }, { 1336, 10, -3 }, { -7965, 10, -4 }, { 10306, 10, -4 }, { -10874, 10, -4 }, { 196, 10, -3 }, { 169, 10, -3 }, { 521, 10, -4 }, { 886, 10, -4 }, { -256, 10, -4 }, { 462, 10, -4 }, { -299, 10, -4 }, { -676, 10, -4 }, { 51, 10, -4 }, { 11918, 10, -4 }, { -16718, 10, -4 }, { -1496, 10, -4 }, { -19086, 10, -4 }, { -8742, 10, -4 }, { 19681, 10, -4 }, { 19137, 10, -4 }, { -17444, 10, -4 }, { -2486, 10, -4 }, { 19683, 10, -4 }, { 4893, 10, -4 }, { -17399, 10, -4 }, { -16298, 10, -4 }, { -524, 10, -4 }, { 7867, 10, -4 }, { 623, 10, -4 }, { 1479, 10, -4 }, { -54, 10, -3 }, { -1274, 10, -4 }, { -8855, 10, -4 }, { 8934, 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 "0395F40E00000001" }, { 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 { 469524, 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 { 4077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10595046 47 18191590971687173173", "10638233 991 16081378453060560790", "10835480 77 18201712994218187096", "11315181 36 17775568654401758113", "11405975 8 18260268593887518418", "11719270 70 18131632266600578766", "11796584 16 18341894108468153250", "11858739 19 18131636664514779006", "12107183 9 17830728751669695153", "12166972 35 18408044026097692800", "12236239 1 18259984898402354441", "12516196 113 17489586770480075112", "12616971 3 18113335344672308437", "12730499 353 11891333132652954728", "13167823 11 18335420217951816891", "13533116 47 16917353598063823646", "14123256 10 10015860989935629977", "14251752 14 18408321068968236689", "14251758 9 18411706473559341834", "14251764 18 18334575771826261004", "14848160 23 17775566442224769786", "15183329 4 18408327670079594335", "15196674 1 18410014381009234493", "15348495 7 17988073508200343426", "15419008 42 18055631707578991637", "15788980 27 18409452509129605667", "17844677 252 18334866042864455665", "17857418 61 18412544305968011906", "19489759 90 17989487416314605745", "20281389 69 18259983790939387885", "21267235 1 18334863809212241635", "21859007 373 18262781974448253156", "22061861 79 17417817231287571919", "22079108 93 9583513201284287608", "221357 26 12901543534038238942", "22224240 67 13110954319930960678", "23402539 116 18343577460864782181", "23522609 53 17605017843656199900", "23536379 177 18409729568827130225", "23559900 14 18271802457957238753", "239999 70 18343587339669611454", "29717793 49 18411420618116825108", "3004659 81 18334861623691150956", "335352 9 18408886230581746615", "338550 245 18340769342496058654", "3545911 37 18411700972154628547", "4073 2 17968663851516757114", "4214541 1 18410293623072488541", "4340502 62 14333408947930408628", "5104073 3 18336550528916693337", "5385378 56 18270408170683171995", "542803 24 13479129099215155231", "559249 180 18410008832318001227", "59755656 215 18339925918003000054", "59755656 520 16660646267598748707", "633830 44 17822290248760342754", "67856867 119 18265894834090803412", "8988823 20 16630522938847429122", "960060 61 17458634428001346046", "9965369 4 18410854335247624665", "9971528 1 17968095369534948580", "9995097 60 18343019969266343303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42429, 10, -2 }, { 18, 10, 0 }, { 181, 10, -2 }, { 91, 10, -2 }, { 493, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { 25, 10, -1 }, { 77, 10, -2 }, { 23, 10, -2 }, { -32, 10, -2 }, { -139, 10, -2 }, { -3, 10, -2 }, { -6, 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 { 917686, 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 { 2319, 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, 81, 4, 63, 20, 58, 10, 67, 85, 24, 30, 60, 16, 73, 53, 66, 79, 2, 75, 86, 37, 25, 11, 76, 3, 70, 77, 69, 88, 48, 78, 61, 5, 71, 80, 26, 64, 68, 52, 42, 22, 31, 38, 34, 32, 74, 65, 9, 49, 39, 6, 33, 84, 50, 62, 29, 56, 40, 15, 57, 19, 28, 36, 55, 21, 87, 27, 14, 7, 41, 82, 35, 17, 72, 12, 83, 13, 46, 47, 8, 43, 18, 51, 59, 44, 23, 54, 45 } } } } }, 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 { "18", "1 -0.41", "15 0.78", "16 0.12", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.08", "21 -0.15", "22 0.56", "3 -0.36", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.55", "7 0.26" } }, { 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 { 62, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "4 6 7 8 9 rings", "5 3 4 19 20 22 rings", "6 16 17 18 19 20 21 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }