PC-Compounds ::= { { id { id cid 60160437 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23 }, aid2 { 6, 14, 14, 16, 23, 7, 11, 12, 20, 21, 7, 8, 9, 24, 25, 10, 26, 27, 12, 28, 29, 11, 30, 31, 32, 33, 13, 15, 34, 16, 17, 18, 19, 20, 35, 21, 36, 22, 37, 38, 39, 23, 40, 41 }, order { single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 9, parity any, type tetrahedral }, planar { left 12, ltop 4, lbottom 9, right 13, rtop 34, rbottom 15, parity opposite, 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 }, conformers { { x { { -19632, 10, -4 }, { -16401, 10, -4 }, { -41507, 10, -4 }, { 10884, 10, -4 }, { 43295, 10, -4 }, { -7016, 10, -4 }, { -3398, 10, -4 }, { -6813, 10, -4 }, { 4457, 10, -4 }, { 6306, 10, -4 }, { 12735, 10, -4 }, { 16061, 10, -4 }, { 28859, 10, -4 }, { -23181, 10, -4 }, { 33839, 10, -4 }, { -36605, 10, -4 }, { 42691, 10, -4 }, { 29711, 10, -4 }, { -45585, 10, -4 }, { 47084, 10, -4 }, { 34684, 10, -4 }, { -56719, 10, -4 }, { -53749, 10, -4 }, { -4823, 10, -4 }, { -9048, 10, -4 }, { -8655, 10, -4 }, { -15173, 10, -4 }, { 2143, 10, -4 }, { 6497, 10, -4 }, { 13467, 10, -4 }, { 4602, 10, -4 }, { 799, 10, -3 }, { 23379, 10, -4 }, { 36597, 10, -4 }, { 46125, 10, -4 }, { 2291, 10, -3 }, { -44343, 10, -4 }, { 53992, 10, -4 }, { 31795, 10, -4 }, { -65776, 10, -4 }, { -59007, 10, -4 } }, y { { -7876, 10, -4 }, { 7395, 10, -4 }, { 1836, 10, -3 }, { -2531, 10, -3 }, { 3044, 10, -3 }, { -13675, 10, -4 }, { -23974, 10, -4 }, { -2099, 10, -3 }, { -339, 10, -3 }, { -2872, 10, -3 }, { -34794, 10, -4 }, { -12405, 10, -4 }, { -8527, 10, -4 }, { 2661, 10, -4 }, { 4919, 10, -4 }, { 7838, 10, -4 }, { 664, 10, -3 }, { 15943, 10, -4 }, { 3893, 10, -4 }, { 19489, 10, -4 }, { 28377, 10, -4 }, { 12544, 10, -4 }, { 21161, 10, -4 }, { -20079, 10, -4 }, { -33334, 10, -4 }, { -1417, 10, -3 }, { -28115, 10, -4 }, { 3644, 10, -4 }, { 2158, 10, -4 }, { -2173, 10, -3 }, { -36554, 10, -4 }, { -44372, 10, -4 }, { -36799, 10, -4 }, { -15871, 10, -4 }, { -1723, 10, -4 }, { 1504, 10, -3 }, { -4194, 10, -4 }, { 21367, 10, -4 }, { 37289, 10, -4 }, { 12504, 10, -4 }, { 29393, 10, -4 } }, z { { 3577, 10, -4 }, { -13345, 10, -4 }, { -776, 10, -3 }, { 8477, 10, -4 }, { -2922, 10, -4 }, { 1042, 10, -4 }, { 1176, 10, -3 }, { -12632, 10, -4 }, { 2822, 10, -4 }, { -15398, 10, -4 }, { -2705, 10, -4 }, { 6618, 10, -4 }, { 6818, 10, -4 }, { -4358, 10, -4 }, { 3455, 10, -4 }, { -692, 10, -4 }, { -713, 10, -3 }, { 10855, 10, -4 }, { 8952, 10, -4 }, { -9886, 10, -4 }, { 7294, 10, -4 }, { 7731, 10, -4 }, { -2573, 10, -4 }, { 21923, 10, -4 }, { 10973, 10, -4 }, { -20994, 10, -4 }, { -12851, 10, -4 }, { 10902, 10, -4 }, { -6387, 10, -4 }, { -19921, 10, -4 }, { -22867, 10, -4 }, { -264, 10, -4 }, { -4383, 10, -4 }, { 8949, 10, -4 }, { -13131, 10, -4 }, { 19262, 10, -4 }, { 16014, 10, -4 }, { -1804, 10, -3 }, { 12765, 10, -4 }, { 13621, 10, -4 }, { -7185, 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 "0395F9B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35526, 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 18187092745612366844", "10411042 1 17617939128011950330", "10493431 412 18262799686850865204", "10937287 8 18340761658540537616", "11720765 8 17916596341398275148", "12173636 292 18120931974073598814", "12390115 104 18266754634475821401", "12730499 353 18411429388387529995", "12769317 202 18339635655370194977", "12788726 201 17837472412839159878", "12895837 130 17975422626976901844", "13544653 18 8502378836139371277", "13583140 156 17170652416401597275", "13590594 115 17547586872276182034", "13878862 14 17972856108959968781", "13944108 23 18122630452881840340", "14142880 1 18045770445403180998", "14251740 57 12035445004518556616", "14251764 75 18339650043458350337", "14341114 328 16081374097890310424", "14528608 73 18413383242241169621", "1454969 45 18269272521443192927", "14787075 74 18411416237666927715", "14790565 3 18339363066881247113", "14848178 5 9295294923681279041", "14848178 96 18410570686696247977", "15163728 17 18272104815069879431", "151778 21 18410006620161884944", "15342168 16 18410852144888247597", "15342816 4 8790607060924015938", "15534591 1 18338230599953604202", "15961568 22 18041284279338780949", "17134986 127 18342174475379977814", "1813 80 16983222968208380799", "18335252 114 18340480050356712996", "18785283 64 18335980853271631418", "20465049 17 18339654356232548470", "20567600 9 18128545872556821249", "20626108 58 10807939241069208494", "21033648 29 18269836587413053744", "21365058 113 17695925335875040095", "21756936 100 18262798613630741482", "22182937 141 18193277614018545512", "23559900 14 18121497960558498395", "23845131 108 18187361052024702027", "2637199 183 18413393133313345480", "283562 15 17977373155729314539", "2838139 119 18410569600079792204", "3411729 13 18336266739274356353", "394222 165 18336537244477553274", "463206 1 9079107856622826505", "474 4 18412543184902205753", "5252454 2 18263072357603555068", "57527585 21 17120838303540123444", "57724786 102 18055924182626862265", "633830 44 18341888606276956574", "6438754 60 11023838244735195445", "6442390 28 18261679258706049179", "7808743 9 18116998999548496404", "7970288 3 9655308024612626664", "960060 61 12535342432683740336", "9999458 23 18188492359232118166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 1073, 10, -2 }, { 391, 10, -2 }, { 123, 10, -2 }, { 93, 10, -1 }, { 131, 10, -2 }, { -15, 10, -2 }, { -1292, 10, -2 }, { -2, 10, -2 }, { -287, 10, -2 }, { -4, 10, -1 }, { -16, 10, -2 }, { 31, 10, -2 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 980087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2395, 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, 33, 13, 25, 14, 8, 39, 28, 30, 12, 37, 5, 20, 15, 36, 17, 26, 27, 23, 21, 29, 34, 19, 35, 6, 38, 22, 18, 7, 32, 2, 3, 16, 24, 4, 31, 10, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "11 0.37", "12 -0.04", "13 -0.18", "14 0.81", "15 0.03", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 0.16", "22 -0.15", "23 -0.01", "3 -0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 -0.62", "6 0.28", "7 0.37", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "5 3 16 19 22 23 rings", "6 5 15 17 18 20 21 rings", "8 4 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }