PC-Compounds ::= { { id { id cid 51546408 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { p, f, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 26, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, parity clockwise, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -67766, 10, -4 }, { 32633, 10, -4 }, { -26327, 10, -4 }, { 14684, 10, -4 }, { -29055, 10, -4 }, { -53123, 10, -4 }, { 75081, 10, -4 }, { -73384, 10, -4 }, { -64478, 10, -4 }, { -76751, 10, -4 }, { -6762, 10, -4 }, { 2192, 10, -4 }, { 1584, 10, -3 }, { 23663, 10, -4 }, { -20352, 10, -4 }, { -6411, 10, -4 }, { -78, 10, -4 }, { -16298, 10, -4 }, { 14475, 10, -4 }, { 33206, 10, -4 }, { 24889, 10, -4 }, { -9162, 10, -4 }, { 32649, 10, -4 }, { 40976, 10, -4 }, { -30991, 10, -4 }, { -27606, 10, -4 }, { 2605, 10, -3 }, { 42827, 10, -4 }, { 54368, 10, -4 }, { -44025, 10, -4 }, { 56169, 10, -4 }, { 62869, 10, -4 }, { 4017, 10, -4 }, { 13543, 10, -4 }, { -668, 10, -4 }, { -11515, 10, -4 }, { -5968, 10, -4 }, { -279, 10, -4 }, { -11079, 10, -4 }, { 18537, 10, -4 }, { 32043, 10, -4 }, { 19227, 10, -4 }, { -1259, 10, -3 }, { -8, 10, -3 }, { -16516, 10, -4 }, { 38923, 10, -4 }, { 25891, 10, -4 }, { -32908, 10, -4 }, { -34878, 10, -4 }, { -2364, 10, -3 }, { 21985, 10, -4 }, { 33007, 10, -4 }, { 17874, 10, -4 }, { -26246, 10, -4 }, { 38613, 10, -4 }, { 9506, 10, -4 }, { 59476, 10, -4 }, { -48436, 10, -4 }, { -4209, 10, -3 }, { 62356, 10, -4 }, { -82629, 10, -4 }, { -71871, 10, -4 } }, y { { 946, 10, -3 }, { -3582, 10, -4 }, { -1234, 10, -4 }, { 24054, 10, -4 }, { -736, 10, -3 }, { 3131, 10, -4 }, { 4738, 10, -4 }, { 29, 10, -3 }, { 23541, 10, -4 }, { 10355, 10, -4 }, { 1094, 10, -4 }, { -9851, 10, -4 }, { -12133, 10, -4 }, { 906, 10, -4 }, { -6175, 10, -4 }, { -22746, 10, -4 }, { 6161, 10, -4 }, { -20858, 10, -4 }, { 10812, 10, -4 }, { 6699, 10, -4 }, { -22346, 10, -4 }, { 13035, 10, -4 }, { -16426, 10, -4 }, { -4969, 10, -4 }, { -4176, 10, -4 }, { -31085, 10, -4 }, { 13927, 10, -4 }, { 16906, 10, -4 }, { -5582, 10, -4 }, { 1919, 10, -4 }, { 16333, 10, -4 }, { 5162, 10, -4 }, { -7308, 10, -4 }, { -17034, 10, -4 }, { -31913, 10, -4 }, { -23945, 10, -4 }, { 14432, 10, -4 }, { -1833, 10, -4 }, { -22143, 10, -4 }, { 11682, 10, -4 }, { -2639, 10, -3 }, { -30978, 10, -4 }, { 9955, 10, -4 }, { 18751, 10, -4 }, { 19989, 10, -4 }, { -24263, 10, -4 }, { -13113, 10, -4 }, { -31214, 10, -4 }, { -28975, 10, -4 }, { -41156, 10, -4 }, { 23656, 10, -4 }, { 15977, 10, -4 }, { 8064, 10, -4 }, { 8481, 10, -4 }, { 25538, 10, -4 }, { 29678, 10, -4 }, { -14063, 10, -4 }, { -4551, 10, -4 }, { 11924, 10, -4 }, { 24063, 10, -4 }, { 1564, 10, -4 }, { 29635, 10, -4 } }, z { { -6479, 10, -4 }, { 1753, 10, -3 }, { 19076, 10, -4 }, { 10419, 10, -4 }, { -15085, 10, -4 }, { -9383, 10, -4 }, { -5986, 10, -4 }, { 5597, 10, -4 }, { 763, 10, -4 }, { -18467, 10, -4 }, { 3927, 10, -4 }, { -2956, 10, -4 }, { 412, 10, -3 }, { 7748, 10, -4 }, { 717, 10, -3 }, { -2771, 10, -4 }, { 17016, 10, -4 }, { 868, 10, -3 }, { 15515, 10, -4 }, { -3533, 10, -4 }, { -3149, 10, -4 }, { -5553, 10, -4 }, { -14783, 10, -4 }, { -9741, 10, -4 }, { -3362, 10, -4 }, { 8474, 10, -4 }, { -15132, 10, -4 }, { 2534, 10, -4 }, { -10461, 10, -4 }, { 1345, 10, -4 }, { 1902, 10, -4 }, { -4975, 10, -4 }, { -13445, 10, -4 }, { 13712, 10, -4 }, { -1221, 10, -4 }, { -12391, 10, -4 }, { 21183, 10, -4 }, { 24539, 10, -4 }, { 18262, 10, -4 }, { 25679, 10, -4 }, { 4154, 10, -4 }, { -6754, 10, -4 }, { -15469, 10, -4 }, { -7391, 10, -4 }, { -1356, 10, -4 }, { -19208, 10, -4 }, { -22733, 10, -4 }, { -1099, 10, -4 }, { 1638, 10, -3 }, { 10149, 10, -4 }, { -12229, 10, -4 }, { -23386, 10, -4 }, { -19355, 10, -4 }, { 18835, 10, -4 }, { 7607, 10, -4 }, { 16426, 10, -4 }, { -14899, 10, -4 }, { 8979, 10, -4 }, { 5295, 10, -4 }, { 6311, 10, -4 }, { 8619, 10, -4 }, { 2868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312892800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842358, 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 { 71243, 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 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18131349687289628409", "22393880 68 18338510966876173514", "23559900 14 18201717405027728608", "23576562 1 18267861868829621869", "3004659 81 14620507935201570879", "3009799 131 17988925574193779624", "335352 9 18413673521995594364", "3633792 109 18272654498233501841", "4098825 35 18338796715155147341", "4340502 62 14057005992599311689", "465052 167 9511455654264211601", "474113 269 18265331713056283918", "58260988 393 15647329693871982205", "59755656 215 18410860936907744804", "6086070 43 17774719869974735019", "70251023 43 17630337324374526262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 165, 10, -1 }, { 237, 10, -2 }, { 15, 10, -1 }, { 1541, 10, -2 }, { 9, 10, -1 }, { 12, 10, -2 }, { -824, 10, -2 }, { -616, 10, -2 }, { 69, 10, -2 }, { 2, 10, -1 }, { 31, 10, -2 }, { -12, 10, -2 }, { 137, 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 { 1295737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3425, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 22, 51, 17, 30, 39, 43, 21, 23, 40, 29, 14, 25, 50, 52, 9, 53, 12, 3, 32, 45, 27, 46, 15, 8, 38, 6, 57, 19, 24, 5, 28, 49, 10, 4, 13, 55, 26, 2, 7, 33, 42, 37, 47, 41, 16, 11, 20, 34, 48, 56, 44, 35, 31, 54, 36 } } } } }, 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 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 10, -1 } }, { 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }