PC-Compounds ::= { { id { id cid 67370443 }, 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 }, element { f, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 22, 22, 22, 14, 15, 15, 26, 39, 13, 24, 20, 21, 19, 24, 24, 33, 45, 11, 12, 13, 14, 16, 15, 18, 17, 20, 21, 22, 19, 23, 35, 36, 37, 25, 38, 40, 27, 41, 28, 42, 29, 30, 28, 43, 44, 31, 46, 32, 47, 34, 48, 34, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 30288, 10, -4 }, { 33175, 10, -4 }, { 27029, 10, -4 }, { -23644, 10, -4 }, { -32779, 10, -4 }, { 17421, 10, -4 }, { -4185, 10, -4 }, { 38387, 10, -4 }, { 32558, 10, -4 }, { 1755, 10, -4 }, { 1, 10, -3 }, { -9157, 10, -4 }, { 14678, 10, -4 }, { -12991, 10, -4 }, { -21531, 10, -4 }, { 10732, 10, -4 }, { 23227, 10, -4 }, { -773, 10, -3 }, { 35332, 10, -4 }, { -14304, 10, -4 }, { 8107, 10, -4 }, { 25012, 10, -4 }, { 20139, 10, -4 }, { 29268, 10, -4 }, { 44149, 10, -4 }, { -46361, 10, -4 }, { 29133, 10, -4 }, { 41151, 10, -4 }, { -56103, 10, -4 }, { -50113, 10, -4 }, { -69601, 10, -4 }, { -63609, 10, -4 }, { 23911, 10, -4 }, { -73353, 10, -4 }, { 385, 10, -4 }, { -16638, 10, -4 }, { -6008, 10, -4 }, { -24045, 10, -4 }, { -30982, 10, -4 }, { 15852, 10, -4 }, { 10831, 10, -4 }, { 53623, 10, -4 }, { 26786, 10, -4 }, { 48228, 10, -4 }, { 41484, 10, -4 }, { -5332, 10, -3 }, { -42709, 10, -4 }, { -77189, 10, -4 }, { -66532, 10, -4 }, { 2206, 10, -3 }, { 14329, 10, -4 }, { 28541, 10, -4 }, { -83861, 10, -4 } }, y { { -11067, 10, -4 }, { -30193, 10, -4 }, { -12757, 10, -4 }, { -10526, 10, -4 }, { 11328, 10, -4 }, { 7415, 10, -4 }, { -41414, 10, -4 }, { 17565, 10, -4 }, { 14621, 10, -4 }, { -83, 10, -4 }, { -13922, 10, -4 }, { 8441, 10, -4 }, { 6149, 10, -4 }, { -18726, 10, -4 }, { 2764, 10, -4 }, { -22881, 10, -4 }, { 10321, 10, -4 }, { 23272, 10, -4 }, { 16147, 10, -4 }, { -32453, 10, -4 }, { -36382, 10, -4 }, { -19272, 10, -4 }, { 8889, 10, -4 }, { 13123, 10, -4 }, { 20446, 10, -4 }, { 953, 10, -3 }, { 13273, 10, -4 }, { 19059, 10, -4 }, { 16441, 10, -4 }, { 834, 10, -4 }, { 14655, 10, -4 }, { -952, 10, -4 }, { 10397, 10, -4 }, { 5959, 10, -4 }, { 26267, 10, -4 }, { 27867, 10, -4 }, { 27802, 10, -4 }, { -36917, 10, -4 }, { 19521, 10, -4 }, { -43959, 10, -4 }, { 4404, 10, -4 }, { 25006, 10, -4 }, { 12183, 10, -4 }, { 22506, 10, -4 }, { 1891, 10, -3 }, { 23243, 10, -4 }, { -4563, 10, -4 }, { 20036, 10, -4 }, { -77, 10, -2 }, { -385, 10, -4 }, { 15682, 10, -4 }, { 12564, 10, -4 }, { 4573, 10, -4 } }, z { { -776, 10, -3 }, { 2171, 10, -4 }, { 13616, 10, -4 }, { -4924, 10, -4 }, { -4582, 10, -4 }, { 15371, 10, -4 }, { -4401, 10, -4 }, { 92, 10, -2 }, { 31734, 10, -4 }, { -236, 10, -4 }, { -1595, 10, -4 }, { -1223, 10, -4 }, { 2252, 10, -4 }, { -3952, 10, -4 }, { -3554, 10, -4 }, { -669, 10, -4 }, { -7912, 10, -4 }, { 169, 10, -4 }, { -3816, 10, -4 }, { -5234, 10, -4 }, { -2135, 10, -4 }, { 179, 10, -3 }, { -2155, 10, -3 }, { 18086, 10, -4 }, { -13704, 10, -4 }, { -1527, 10, -4 }, { -31218, 10, -4 }, { -27287, 10, -4 }, { -873, 10, -3 }, { 8711, 10, -4 }, { -5692, 10, -4 }, { 11749, 10, -4 }, { 42302, 10, -4 }, { 4547, 10, -4 }, { 686, 10, -3 }, { 459, 10, -3 }, { -965, 10, -3 }, { -7066, 10, -4 }, { -10327, 10, -4 }, { -1555, 10, -4 }, { -24912, 10, -4 }, { -1089, 10, -3 }, { -41762, 10, -4 }, { -3477, 10, -3 }, { 33872, 10, -4 }, { -16739, 10, -4 }, { 14555, 10, -4 }, { -11299, 10, -4 }, { 19742, 10, -4 }, { 41843, 10, -4 }, { 41944, 10, -4 }, { 5198, 10, -3 }, { 6918, 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 "0403FDCB00000001" }, { 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 { 1530255, 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 { 55886, 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 { "10165383 225 18410863182817373180", "11443803 9 17896329189218172780", "11578080 2 17915738889141075688", "1200032 147 17749688371245735588", "12107698 1 17458342988020357724", "12422481 6 18042383790981646403", "13140716 1 18411970360882988939", "13617811 41 18409449202775791861", "13726171 33 17974021831223603288", "13965767 371 17896304974013047484", "14068700 675 17841444626892237390", "14294032 229 18193286406138697967", "14747281 78 16986895650662232560", "14790565 3 18047202027065578885", "14955137 171 18055632806869825767", "15297060 5 18341062911625284212", "15392192 104 18262539060958329505", "15961568 22 17168155537533509325", "1601671 61 18334019427712220517", "18681886 176 18260837015893707732", "1979834 28 18408602535745461345", "20505436 4 17604717806152075340", "20771845 171 18113626681468872495", "22149856 69 18338245882512711289", "23559900 14 18045219345929186943", "239999 70 17603873273467796945", "3178227 256 18266465317079414619", "3411729 13 17313396650673860365", "350125 39 18337954471968122868", "376196 1 16627403748486505272", "4340502 62 18341892999928429173", "484989 97 18338255811317030663", "513532 50 16917345935446203568", "57527293 21 17240757407101571255", "57527295 17 17058400027421596060", "57816373 69 16371828670406690075", "5951187 136 17346590893842019960", "6086070 43 17560805480074876266", "6679774 75 18186794764903297842", "9658208 31 18201441445074147999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 648, 10, 0 }, { 1245, 10, -2 }, { 36, 10, -1 }, { 255, 10, -2 }, { 2762, 10, -2 }, { 45, 10, -1 }, { 225, 10, -2 }, { -871, 10, -2 }, { -6, 10, -2 }, { -182, 10, -2 }, { -11, 10, -1 }, { -47, 10, -1 }, { -188, 10, -2 }, { -39, 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 { 1476729, 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 { 3366, 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, 8, 6, 4, 7, 2, 5, 3 } } } } }, 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 { "44", "1 -0.34", "12 -0.14", "13 0.31", "14 0.31", "15 0.41", "16 -0.14", "18 0.14", "19 0.31", "2 -0.34", "20 0.16", "21 0.16", "22 1.16", "23 -0.15", "24 0.72", "25 -0.15", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.37", "34 -0.15", "38 0.15", "39 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "53 0.15", "6 -0.62", "7 -0.62", "8 -0.62", "9 -0.87" } }, { 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 { 5, 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 { "11", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 4 5 15 cation", "4 6 8 9 24 cation", "6 17 19 23 25 27 28 rings", "6 26 29 30 31 32 34 rings", "6 4 10 11 12 14 15 rings", "6 6 8 13 17 19 24 rings", "6 7 11 14 16 20 21 rings" } } }, count { heavy-atom 34, 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 51 } } }