PC-Compounds ::= { { id { id cid 53453196 }, 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, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 11, 14, 23, 15, 7, 9, 10, 25, 8, 11, 36, 12, 15, 37, 8, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 12, 13, 14, 38, 17, 16, 18, 19, 20, 39, 21, 40, 22, 41, 23, 42, 24, 43, 24, 44, 45, 46 }, order { double, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 11, right 13, rtop 14, rbottom 38, parity any, 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 { { -6699, 10, -4 }, { -27314, 10, -4 }, { 18521, 10, -4 }, { -36966, 10, -4 }, { -9942, 10, -4 }, { 14728, 10, -4 }, { -31613, 10, -4 }, { -16557, 10, -4 }, { -51851, 10, -4 }, { -33239, 10, -4 }, { -5513, 10, -4 }, { 1218, 10, -4 }, { -652, 10, -3 }, { -21051, 10, -4 }, { 22585, 10, -4 }, { 37043, 10, -4 }, { -3013, 10, -3 }, { 46484, 10, -4 }, { 41169, 10, -4 }, { -42784, 10, -4 }, { 60053, 10, -4 }, { 54736, 10, -4 }, { -40536, 10, -4 }, { 64178, 10, -4 }, { -32642, 10, -4 }, { -34281, 10, -4 }, { -36483, 10, -4 }, { -12763, 10, -4 }, { -13529, 10, -4 }, { -54786, 10, -4 }, { -53951, 10, -4 }, { -56896, 10, -4 }, { -22591, 10, -4 }, { -38858, 10, -4 }, { -35863, 10, -4 }, { -8478, 10, -4 }, { 18933, 10, -4 }, { -1944, 10, -4 }, { -27982, 10, -4 }, { 43468, 10, -4 }, { 34151, 10, -4 }, { -52349, 10, -4 }, { 67406, 10, -4 }, { 57951, 10, -4 }, { -46937, 10, -4 }, { 74741, 10, -4 } }, y { { 2158, 10, -4 }, { -15103, 10, -4 }, { 11973, 10, -4 }, { 18924, 10, -4 }, { 12242, 10, -4 }, { -8544, 10, -4 }, { 22391, 10, -4 }, { 24105, 10, -4 }, { 16447, 10, -4 }, { 29057, 10, -4 }, { 2135, 10, -4 }, { -9162, 10, -4 }, { -19368, 10, -4 }, { -20457, 10, -4 }, { 2044, 10, -4 }, { 1049, 10, -4 }, { -26659, 10, -4 }, { 746, 10, -3 }, { -6287, 10, -4 }, { -2501, 10, -3 }, { 6535, 10, -4 }, { -7212, 10, -4 }, { -17918, 10, -4 }, { -801, 10, -4 }, { 10016, 10, -4 }, { 14218, 10, -4 }, { 31604, 10, -4 }, { 26257, 10, -4 }, { 32545, 10, -4 }, { 12785, 10, -4 }, { 8847, 10, -4 }, { 25845, 10, -4 }, { 28186, 10, -4 }, { 26703, 10, -4 }, { 39035, 10, -4 }, { 11415, 10, -4 }, { -16559, 10, -4 }, { -27476, 10, -4 }, { -31743, 10, -4 }, { 13187, 10, -4 }, { -11149, 10, -4 }, { -28536, 10, -4 }, { 11521, 10, -4 }, { -12857, 10, -4 }, { -14263, 10, -4 }, { -1508, 10, -4 } }, z { { -20445, 10, -4 }, { -9661, 10, -4 }, { -9285, 10, -4 }, { 7836, 10, -4 }, { 15, 10, -3 }, { 987, 10, -4 }, { -5561, 10, -4 }, { -479, 10, -3 }, { 7674, 10, -4 }, { 18379, 10, -4 }, { -821, 10, -3 }, { -1013, 10, -4 }, { 3089, 10, -4 }, { 1146, 10, -4 }, { -3298, 10, -4 }, { -6, 10, -4 }, { 9413, 10, -4 }, { -8026, 10, -4 }, { 11117, 10, -4 }, { 3291, 10, -4 }, { -4924, 10, -4 }, { 1422, 10, -3 }, { -8281, 10, -4 }, { 6199, 10, -4 }, { 10646, 10, -4 }, { -12351, 10, -4 }, { -8939, 10, -4 }, { -14849, 10, -4 }, { 1475, 10, -4 }, { 17546, 10, -4 }, { 111, 10, -4 }, { 528, 10, -3 }, { 20623, 10, -4 }, { 27466, 10, -4 }, { 14762, 10, -4 }, { 1017, 10, -3 }, { 5593, 10, -4 }, { 8725, 10, -4 }, { 18708, 10, -4 }, { -16757, 10, -4 }, { 17827, 10, -4 }, { 6868, 10, -4 }, { -11171, 10, -4 }, { 22925, 10, -4 }, { -16176, 10, -4 }, { 8625, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FA18C00000001" }, { 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 { 619578, 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 { 45677, 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 { "10493431 412 18268719316480474369", "1100329 8 18410860979763251505", "11036077 4 18336255748131208330", "11315181 36 18113614634264954854", "11578080 2 17416713278985637879", "12107183 9 17900527979326915562", "12166972 35 17751356407884438967", "12293681 4 17846221012139266232", "12390115 104 18342185435978008386", "12403259 415 17560797767209950058", "12633257 1 18408606937638819820", "12788726 201 18266754639023872820", "12838862 33 18339070507511908417", "13140716 1 18411418444489482889", "13583140 156 17418369190810325826", "13947920 75 17846201260459624557", "15338160 23 18343025514306902144", "17844677 252 18201156654772841248", "17980427 23 18408326609201840285", "18915476 22 16773248279274123470", "19377110 9 17968371343027688136", "200 152 18114173198682662358", "21033648 29 17489009536193382370", "21065198 48 18187079568969161522", "21202864 24 18335987484663758365", "21236236 1 18411418423066789743", "22182313 1 17703246039211762478", "22224240 67 18269841930853549225", "23402539 116 18341044233066319351", "23522609 53 17896343392822583964", "23557571 272 18130799970467543278", "23559900 14 18043238253044763964", "25147074 1 18114757030756469332", "312423 11 18113623425983836812", "350125 39 18335419114482793092", "497634 4 18113333133318058958", "5104073 3 18336814352469075136", "5171179 24 17773300443576551049", "5486654 2 18341334379982972369", "56633871 153 17610035894930547962", "59755656 520 18269841921392747448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46136, 10, -2 }, { 1331, 10, -2 }, { 311, 10, -2 }, { 132, 10, -2 }, { 1745, 10, -2 }, { 28, 10, -2 }, { 9, 10, -2 }, { 93, 10, -2 }, { 333, 10, -2 }, { -648, 10, -2 }, { 8, 10, -1 }, { -18, 10, -2 }, { 37, 10, -2 }, { -159, 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 { 965962, 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 { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 30, 20, 6, 36, 43, 21, 40, 48, 34, 54, 39, 53, 26, 11, 10, 24, 7, 29, 5, 23, 37, 25, 44, 50, 35, 22, 4, 16, 31, 17, 9, 18, 45, 28, 46, 15, 38, 19, 13, 41, 32, 14, 27, 47, 33, 52, 2, 55, 12, 8, 51, 3, 49 } } } } }, 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 { "36", "1 -0.57", "10 0.5", "11 0.62", "12 0.12", "13 -0.11", "14 0.09", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.15", "25 0.45", "3 -0.57", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.96", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.54", "7 0.5", "8 0.3", "9 0.5" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "5 2 14 17 20 23 rings", "6 16 18 19 21 22 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }