PC-Compounds ::= { { id { id cid 50898276 }, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 7, 7, 8, 27, 10, 18, 19, 5, 6, 7, 24, 9, 25, 26, 11, 12, 10, 13, 28, 29, 30, 14, 15, 31, 16, 32, 20, 33, 21, 34, 17, 35, 17, 36, 39, 22, 37, 23, 38, 21, 40, 41, 23, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, 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 { { -8658, 10, -4 }, { 4212, 10, -4 }, { 26111, 10, -4 }, { -18851, 10, -4 }, { -27837, 10, -4 }, { -26588, 10, -4 }, { -7277, 10, -4 }, { 16785, 10, -4 }, { -38923, 10, -4 }, { 27451, 10, -4 }, { -37411, 10, -4 }, { -22866, 10, -4 }, { 18404, 10, -4 }, { 39736, 10, -4 }, { -44512, 10, -4 }, { -29966, 10, -4 }, { -40789, 10, -4 }, { 17226, 10, -4 }, { 33489, 10, -4 }, { 3069, 10, -3 }, { 41356, 10, -4 }, { 18964, 10, -4 }, { 29254, 10, -4 }, { -14627, 10, -4 }, { -21525, 10, -4 }, { -32099, 10, -4 }, { 3586, 10, -4 }, { -46384, 10, -4 }, { -34818, 10, -4 }, { -44159, 10, -4 }, { -4048, 10, -3 }, { -145, 10, -2 }, { 10724, 10, -4 }, { 48165, 10, -4 }, { -52903, 10, -4 }, { -27072, 10, -4 }, { 10495, 10, -4 }, { 41093, 10, -4 }, { -46311, 10, -4 }, { 31969, 10, -4 }, { 50918, 10, -4 }, { 13439, 10, -4 }, { 33154, 10, -4 } }, y { { -25714, 10, -4 }, { -6139, 10, -4 }, { 1191, 10, -3 }, { -5613, 10, -4 }, { -14371, 10, -4 }, { 1206, 10, -4 }, { -13865, 10, -4 }, { -1025, 10, -3 }, { -6477, 10, -4 }, { -1316, 10, -4 }, { -5273, 10, -4 }, { 13945, 10, -4 }, { -23513, 10, -4 }, { -5644, 10, -4 }, { 989, 10, -4 }, { 20207, 10, -4 }, { 13729, 10, -4 }, { 2087, 10, -3 }, { 18044, 10, -4 }, { -27843, 10, -4 }, { -18908, 10, -4 }, { 32907, 10, -4 }, { 31119, 10, -4 }, { 2161, 10, -4 }, { -18799, 10, -4 }, { -22927, 10, -4 }, { 3488, 10, -4 }, { -2703, 10, -4 }, { 202, 10, -3 }, { -12905, 10, -4 }, { -1528, 10, -3 }, { 19138, 10, -4 }, { -31091, 10, -4 }, { 1169, 10, -4 }, { -4075, 10, -4 }, { 3013, 10, -3 }, { 18129, 10, -4 }, { 12713, 10, -4 }, { 186, 10, -2 }, { -38169, 10, -4 }, { -22277, 10, -4 }, { 41981, 10, -4 }, { 38543, 10, -4 } }, z { { -2592, 10, -4 }, { -3996, 10, -4 }, { -1895, 10, -4 }, { -11324, 10, -4 }, { -20297, 10, -4 }, { -163, 10, -4 }, { -5498, 10, -4 }, { 1028, 10, -4 }, { -27148, 10, -4 }, { 2014, 10, -4 }, { 5791, 10, -4 }, { 4126, 10, -4 }, { 5031, 10, -4 }, { 7003, 10, -4 }, { 16036, 10, -4 }, { 1437, 10, -3 }, { 20325, 10, -4 }, { 3451, 10, -4 }, { -11682, 10, -4 }, { 10021, 10, -4 }, { 11007, 10, -4 }, { -3017, 10, -4 }, { -1259, 10, -3 }, { -17851, 10, -4 }, { -28123, 10, -4 }, { -1494, 10, -3 }, { -7134, 10, -4 }, { -20111, 10, -4 }, { -327, 10, -2 }, { -34303, 10, -4 }, { 2953, 10, -4 }, { -46, 10, -3 }, { 4597, 10, -4 }, { 7907, 10, -4 }, { 20717, 10, -4 }, { 17703, 10, -4 }, { 11475, 10, -4 }, { -17245, 10, -4 }, { 28308, 10, -4 }, { 13141, 10, -4 }, { 14902, 10, -4 }, { -1021, 10, -4 }, { -1941, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308A56400000001" }, { 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 { 785373, 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 { 35521, 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 17606142777447991076", "10366900 7 17749970906588504339", "10721379 63 15758467534981639159", "11578080 2 17458347425354408821", "12403259 118 18270407075360828377", "12549972 3 16661189357132756125", "12553582 1 18263077739355617966", "12633257 1 18188507765258119611", "12788726 201 17773313642164149223", "13009979 54 18202276979332228746", "13140716 1 18191866932363465768", "13583140 156 17458614593225707755", "13965767 371 17698713710474607554", "14123250 116 18125729130035061453", "14294032 229 17274829000741225993", "14790565 3 18261967361788196172", "14955137 171 18267318538397538858", "15475509 8 18198645263162643606", "15842332 3 18272365408079393591", "17980427 23 17916850388207060720", "1813 80 18194408792915383790", "18785283 64 17895486924598022184", "192875 21 18199446883467424207", "20465049 17 18122659199297542236", "20715895 44 17765441946405725737", "20739085 24 18194409896642734146", "21033648 29 17023172855735473181", "21033650 10 16988297455051550842", "21133410 90 17414961765938537089", "21315764 21 18116126974942256093", "21665062 11 18336835173811123138", "21864079 5 18271817855578394869", "23557571 272 15697995271173241847", "23558518 356 17621611930598019456", "23598291 2 18343863333576644366", "25147074 1 18272929444954627895", "2637199 183 18195552443615878300", "312423 11 18343301500294030143", "38570 142 18120405235052721500", "392239 28 18263948647207306419", "474 4 18335139855550828160", "5312544 6 18265338485327490691", "539174 4 18409454716948914301", "5895379 119 17561092401402459808", "6049 1 17095240293806781967", "633830 44 18196388106775829516", "7064713 232 17702106859229448609", "7097593 13 18338797810266676426", "7471813 234 17843371168199112830", "7615 1 18272922847610658623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4575, 10, -1 }, { 901, 10, -2 }, { 355, 10, -2 }, { 19, 10, -1 }, { 271, 10, -2 }, { 146, 10, -2 }, { 7, 10, -1 }, { 12, 10, -2 }, { -203, 10, -2 }, { -382, 10, -2 }, { 12, 10, -2 }, { 266, 10, -2 }, { -4, 10, -2 }, { -349, 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 { 988886, 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 { 2501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 30, 41, 23, 5, 43, 19, 24, 33, 26, 47, 25, 6, 15, 38, 48, 9, 42, 28, 22, 18, 32, 8, 45, 14, 40, 20, 13, 29, 35, 17, 36, 27, 37, 10, 34, 4, 11, 39, 2, 7, 21, 3, 31, 12, 46, 16 } } } } }, 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 { "35", "1 -0.57", "10 -0.02", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.3", "19 -0.3", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.37", "3 0.33", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.2", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "6 -0.14", "7 0.57", "8 0.12" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 9 hydrophobe", "5 3 18 19 22 23 rings", "6 6 11 12 15 16 17 rings", "6 8 10 13 14 20 21 rings" } } }, count { heavy-atom 23, 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 } } }