PC-Compounds ::= { { id { id cid 19009708 }, 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 }, element { f, f, f, n, 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, 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, 7, 7, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31 }, aid2 { 32, 32, 32, 13, 15, 39, 15, 27, 23, 27, 9, 30, 10, 30, 10, 52, 12, 16, 33, 34, 15, 23, 14, 35, 36, 19, 20, 25, 37, 38, 18, 21, 22, 24, 26, 21, 40, 22, 41, 42, 43, 44, 28, 30, 45, 46, 47, 29, 48, 32, 31, 49, 31, 50, 51 }, order { single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63161, 10, -4 }, { 77148, 10, -4 }, { 62709, 10, -4 }, { 1879, 10, -3 }, { 41276, 10, -4 }, { 59396, 10, -4 }, { -40711, 10, -4 }, { -41259, 10, -4 }, { -35151, 10, -4 }, { -35257, 10, -4 }, { 27086, 10, -4 }, { 36604, 10, -4 }, { 13373, 10, -4 }, { -1535, 10, -4 }, { 32345, 10, -4 }, { 23133, 10, -4 }, { -29421, 10, -4 }, { -43885, 10, -4 }, { -8244, 10, -4 }, { -8769, 10, -4 }, { -22188, 10, -4 }, { -22712, 10, -4 }, { 5023, 10, -3 }, { -51041, 10, -4 }, { 13122, 10, -4 }, { -50759, 10, -4 }, { 543, 10, -2 }, { -64985, 10, -4 }, { -64704, 10, -4 }, { -4436, 10, -3 }, { -71818, 10, -4 }, { 64127, 10, -4 }, { 3173, 10, -3 }, { 18172, 10, -4 }, { 16788, 10, -4 }, { 17139, 10, -4 }, { 32063, 10, -4 }, { 18795, 10, -4 }, { 12631, 10, -4 }, { -2723, 10, -4 }, { -366, 10, -3 }, { -27259, 10, -4 }, { -28199, 10, -4 }, { 54391, 10, -4 }, { 3897, 10, -4 }, { 17253, 10, -4 }, { 10558, 10, -4 }, { -45397, 10, -4 }, { -70698, 10, -4 }, { -70025, 10, -4 }, { -82675, 10, -4 }, { -3109, 10, -3 } }, y { { 2482, 10, -3 }, { 11421, 10, -4 }, { 22541, 10, -4 }, { 353, 10, -4 }, { 7821, 10, -4 }, { -8011, 10, -4 }, { -19447, 10, -4 }, { -17481, 10, -4 }, { -29756, 10, -4 }, { -29018, 10, -4 }, { -27015, 10, -4 }, { -15671, 10, -4 }, { 13711, 10, -4 }, { 13421, 10, -4 }, { -2438, 10, -4 }, { -32888, 10, -4 }, { 12873, 10, -4 }, { 12597, 10, -4 }, { 12272, 10, -4 }, { 14296, 10, -4 }, { 11997, 10, -4 }, { 14023, 10, -4 }, { -1785, 10, -3 }, { 628, 10, -4 }, { -44253, 10, -4 }, { 24702, 10, -4 }, { 4401, 10, -4 }, { 765, 10, -4 }, { 24839, 10, -4 }, { -12073, 10, -4 }, { 12871, 10, -4 }, { 15547, 10, -4 }, { -34938, 10, -4 }, { -24151, 10, -4 }, { 19949, 10, -4 }, { 18488, 10, -4 }, { -3657, 10, -3 }, { -25078, 10, -4 }, { -7198, 10, -4 }, { 11557, 10, -4 }, { 15172, 10, -4 }, { 11087, 10, -4 }, { 14705, 10, -4 }, { -27834, 10, -4 }, { -40796, 10, -4 }, { -52422, 10, -4 }, { -48233, 10, -4 }, { 34143, 10, -4 }, { -8468, 10, -4 }, { 34264, 10, -4 }, { 12979, 10, -4 }, { -37651, 10, -4 } }, z { { -944, 10, -3 }, { 318, 10, -4 }, { 12182, 10, -4 }, { -1563, 10, -4 }, { -527, 10, -4 }, { -1838, 10, -4 }, { 925, 10, -3 }, { -13303, 10, -4 }, { 2731, 10, -4 }, { -10651, 10, -4 }, { -4154, 10, -4 }, { -2904, 10, -4 }, { -319, 10, -4 }, { -18, 10, -4 }, { -1658, 10, -4 }, { 949, 10, -3 }, { 545, 10, -4 }, { 838, 10, -4 }, { 12156, 10, -4 }, { -11912, 10, -4 }, { 12438, 10, -4 }, { -11631, 10, -4 }, { -293, 10, -3 }, { -6, 10, -4 }, { 8155, 10, -4 }, { 2003, 10, -4 }, { -687, 10, -4 }, { 313, 10, -4 }, { 2321, 10, -4 }, { -1221, 10, -4 }, { 1476, 10, -4 }, { 544, 10, -4 }, { -10188, 10, -4 }, { -9864, 10, -4 }, { -868, 10, -3 }, { 8819, 10, -4 }, { 14689, 10, -4 }, { 15851, 10, -4 }, { 1258, 10, -4 }, { 2149, 10, -3 }, { -21464, 10, -4 }, { 22015, 10, -4 }, { -20996, 10, -4 }, { -3836, 10, -4 }, { 338, 10, -3 }, { 2155, 10, -4 }, { 18023, 10, -4 }, { 2676, 10, -4 }, { -338, 10, -4 }, { 3227, 10, -4 }, { 1723, 10, -4 }, { 7638, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012210AC00000001" }, { 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 { 831643, 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 { 45803, 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 { "10835480 77 18412260610393463121", "11135926 11 18335410249464708982", "11315181 36 17632580457471501241", "11524674 6 17561359561611532063", "11719270 70 18409164399098218978", "12596602 18 18059857242354711536", "12788726 201 17487898913305967657", "1361 2 18334860511220852696", "13631057 29 18270396221514312207", "14394314 77 18339646647014607129", "15001296 14 18335419006798030539", "15183329 4 18335980857993399025", "15400415 2 18410575037724510705", "15849732 13 18040721334334123021", "16110190 28 18411699872484745607", "16993438 75 18043540609984650874", "19315958 150 18339647746272591965", "20511986 3 18336540538970143415", "23516275 137 17702407090128569271", "23559900 14 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datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 22, 45, 26, 47, 32, 35, 41, 37, 19, 29, 4, 28, 48, 6, 43, 36, 40, 17, 10, 39, 44, 16, 2, 3, 25, 5, 50, 31, 9, 52, 8, 13, 14, 49, 46, 27, 42, 30, 38, 12, 20, 18, 23, 15, 34, 21, 24, 11, 7, 33 } } } } }, 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 { "39", "1 -0.34", "10 -0.42", "11 0.14", "12 -0.14", "13 0.51", "14 -0.14", "15 0.41", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.05", "26 -0.15", "27 0.48", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.46", "31 -0.15", "32 1.16", "39 0.4", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.27", "6 -0.62", "7 -0.71", "8 -0.23", "9 0.57" } }, { 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 { 8, 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 25 hydrophobe", "1 4 donor", "3 4 5 15 cation", "3 5 6 27 cation", "3 7 8 30 cation", "5 7 8 9 10 30 rings", "6 14 17 19 20 21 22 rings", "6 18 24 26 28 29 31 rings", "6 5 6 12 15 23 27 rings" } } }, count { heavy-atom 32, 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 6 } } }