PC-Compounds ::= { { id { id cid 53477771 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 14, 14, 19, 16, 21, 18, 24, 13, 40, 15, 41, 17, 42, 20, 43, 21, 25, 22, 47, 23, 48, 13, 16, 26, 20, 27, 15, 28, 17, 29, 22, 30, 18, 31, 19, 32, 23, 33, 21, 34, 35, 36, 37, 38, 39, 44, 45, 46, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 16, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 20, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 14, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 12, bottom 22, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 18, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 19, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 21, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 20, bottom 9, below 35, parity counterclockwise, 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 }, conformers { { x { { -2414, 10, -4 }, { 13519, 10, -4 }, { -31097, 10, -4 }, { 39917, 10, -4 }, { -156, 10, -2 }, { 20107, 10, -4 }, { 36446, 10, -4 }, { -44242, 10, -4 }, { -47307, 10, -4 }, { -18242, 10, -4 }, { 37848, 10, -4 }, { -12651, 10, -4 }, { -2232, 10, -3 }, { 10399, 10, -4 }, { 20812, 10, -4 }, { -19906, 10, -4 }, { 3495, 10, -3 }, { 37728, 10, -4 }, { 26153, 10, -4 }, { -34702, 10, -4 }, { -4087, 10, -3 }, { -10805, 10, -4 }, { 25766, 10, -4 }, { 53117, 10, -4 }, { -56604, 10, -4 }, { -8559, 10, -4 }, { -25076, 10, -4 }, { 10096, 10, -4 }, { 18333, 10, -4 }, { -23531, 10, -4 }, { 4206, 10, -3 }, { 46774, 10, -4 }, { 27596, 10, -4 }, { -31811, 10, -4 }, { -48515, 10, -4 }, { -7299, 10, -4 }, { -2265, 10, -4 }, { 24603, 10, -4 }, { 1735, 10, -3 }, { -13088, 10, -4 }, { 26631, 10, -4 }, { 45551, 10, -4 }, { -52, 10, -1 }, { 54439, 10, -4 }, { 60538, 10, -4 }, { 5488, 10, -3 }, { -12281, 10, -4 }, { 37323, 10, -4 }, { -60974, 10, -4 }, { -64677, 10, -4 }, { -51644, 10, -4 } }, y { { -2123, 10, -4 }, { 3977, 10, -4 }, { 9364, 10, -4 }, { 15363, 10, -4 }, { -26635, 10, -4 }, { 8739, 10, -4 }, { -20344, 10, -4 }, { -23296, 10, -4 }, { 3968, 10, -4 }, { 33346, 10, -4 }, { -11561, 10, -4 }, { -2987, 10, -4 }, { -14094, 10, -4 }, { -5108, 10, -4 }, { -4149, 10, -4 }, { 10469, 10, -4 }, { -6482, 10, -4 }, { 1846, 10, -4 }, { 1717, 10, -4 }, { -14057, 10, -4 }, { -1, 10, -2 }, { 21344, 10, -4 }, { -10815, 10, -4 }, { 17198, 10, -4 }, { 14421, 10, -4 }, { -5742, 10, -4 }, { -13206, 10, -4 }, { -15362, 10, -4 }, { -11498, 10, -4 }, { 13886, 10, -4 }, { -4226, 10, -4 }, { -1797, 10, -4 }, { 103, 10, -2 }, { -17527, 10, -4 }, { -647, 10, -4 }, { 1873, 10, -3 }, { 23217, 10, -4 }, { -19999, 10, -4 }, { -10283, 10, -4 }, { -27729, 10, -4 }, { 8926, 10, -4 }, { -21725, 10, -4 }, { -23042, 10, -4 }, { 27859, 10, -4 }, { 14319, 10, -4 }, { 11808, 10, -4 }, { 40118, 10, -4 }, { -19499, 10, -4 }, { 17361, 10, -4 }, { 10998, 10, -4 }, { 23151, 10, -4 } }, z { { 1043, 10, -3 }, { -562, 10, -3 }, { -9674, 10, -4 }, { 2291, 10, -4 }, { 3323, 10, -4 }, { 22204, 10, -4 }, { 7817, 10, -4 }, { 87, 10, -3 }, { 6763, 10, -4 }, { -7478, 10, -4 }, { -28065, 10, -4 }, { 546, 10, -4 }, { 4698, 10, -4 }, { 492, 10, -3 }, { 1609, 10, -3 }, { -804, 10, -4 }, { 10714, 10, -4 }, { -1867, 10, -4 }, { -12002, 10, -4 }, { -4246, 10, -4 }, { -5298, 10, -4 }, { -6449, 10, -4 }, { -20725, 10, -4 }, { 7182, 10, -4 }, { 4379, 10, -4 }, { -9288, 10, -4 }, { 1527, 10, -3 }, { 1056, 10, -4 }, { 23844, 10, -4 }, { 8982, 10, -4 }, { 18705, 10, -4 }, { -6896, 10, -4 }, { -18694, 10, -4 }, { -1425, 10, -3 }, { -13158, 10, -4 }, { -16485, 10, -4 }, { 115, 10, -4 }, { -14921, 10, -4 }, { -27717, 10, -4 }, { -6006, 10, -4 }, { 29412, 10, -4 }, { 4697, 10, -4 }, { -4987, 10, -4 }, { 9257, 10, -4 }, { -332, 10, -4 }, { 16513, 10, -4 }, { -11106, 10, -4 }, { -33656, 10, -4 }, { 13961, 10, -4 }, { -217, 10, -3 }, { 27, 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 "0330018B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833398, 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 { 96545, 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 { "10366900 7 17632005433684145385", "10498660 4 18334853913929299621", "12166972 35 16443061708149266828", "12236239 1 17458341927358218131", "12553582 1 18333171670034841517", "12616971 3 16370727045422667191", "12788726 201 18189912932529066757", "128620 24 17894629266277461409", "13009979 54 17388806492877944376", "13224815 77 18410288129461196371", "13544592 145 17988371377478809263", "14573314 32 17632863010352568889", "14790565 3 18192992622071001609", "15961568 22 18263084478249710916", "16752209 62 18115577150550873989", "17349148 13 16660640765328923488", "17980427 23 17169267242768083996", "192875 21 16370721560828746932", "19862831 5 17530685406998541967", "20600515 1 18335707195013846581", "20645477 70 16415202221835649244", "23402539 116 18336538404065442247", "23557571 272 18340491178548119016", "23559900 14 18272660021476925526", "312423 11 17459478744845171376", "350125 39 18119527631141135179", "474 4 15864077597986980822", "5104073 3 18260823813016079595", "59682541 52 16629680618536051765", "9971528 1 16877933928801864562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44993, 10, -2 }, { 1075, 10, -2 }, { 244, 10, -2 }, { 165, 10, -2 }, { 326, 10, -2 }, { 49, 10, -2 }, { 59, 10, -2 }, { 154, 10, -2 }, { -45, 10, -2 }, { 132, 10, -2 }, { 22, 10, -2 }, { -222, 10, -2 }, { -35, 10, -2 }, { 92, 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 { 914069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2569, 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, 18, 27, 22, 10, 31, 4, 2, 34, 14, 8, 35, 39, 37, 7, 17, 36, 42, 32, 11, 29, 16, 33, 6, 20, 25, 26, 40, 19, 15, 30, 13, 28, 23, 5, 38, 21, 41, 24, 3, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "3 -0.56", "4 -0.56", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.56" } }, { 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 { 84, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 2 14 15 17 18 19 rings", "6 3 12 13 16 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }