PC-Compound ::= { id { id cid 5280804 }, 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 }, element { o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32 }, aid2 { 16, 17, 17, 19, 13, 41, 14, 42, 15, 43, 18, 44, 20, 23, 21, 25, 50, 30, 51, 31, 52, 33, 53, 14, 15, 34, 16, 35, 17, 36, 18, 37, 38, 39, 40, 20, 21, 24, 22, 23, 25, 26, 27, 28, 29, 30, 45, 31, 46, 32, 47, 30, 48, 33, 33, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 38, 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 }, conformers { { x { { 8579, 10, -4 }, { 735, 10, -3 }, { 47941, 10, -4 }, { 36781, 10, -4 }, { 35614, 10, -4 }, { -468, 10, -3 }, { -18973, 10, -4 }, { -14934, 10, -4 }, { -40141, 10, -4 }, { -64913, 10, -4 }, { 29938, 10, -4 }, { 33995, 10, -4 }, { 37202, 10, -4 }, { 2909, 10, -3 }, { 28568, 10, -4 }, { 16023, 10, -4 }, { 15402, 10, -4 }, { 7219, 10, -4 }, { -4799, 10, -4 }, { -6818, 10, -4 }, { -16169, 10, -4 }, { -29009, 10, -4 }, { -29738, 10, -4 }, { 3885, 10, -4 }, { -40321, 10, -4 }, { -41807, 10, -4 }, { 11971, 10, -4 }, { 5936, 10, -4 }, { -52378, 10, -4 }, { -53123, 10, -4 }, { 22098, 10, -4 }, { 16065, 10, -4 }, { 24145, 10, -4 }, { 41837, 10, -4 }, { 2704, 10, -3 }, { 26671, 10, -4 }, { 1801, 10, -3 }, { 17452, 10, -4 }, { 441, 10, -3 }, { 12091, 10, -4 }, { 44124, 10, -4 }, { 32604, 10, -4 }, { 29763, 10, -4 }, { -8968, 10, -4 }, { -42342, 10, -4 }, { 1039, 10, -3 }, { -285, 10, -4 }, { -6123, 10, -3 }, { 17549, 10, -4 }, { -31267, 10, -4 }, { -6362, 10, -3 }, { 36402, 10, -4 }, { 33925, 10, -4 } }, y { { 21018, 10, -4 }, { 2617, 10, -4 }, { 27571, 10, -4 }, { 39702, 10, -4 }, { 1266, 10, -4 }, { 34003, 10, -4 }, { -17256, 10, -4 }, { 19212, 10, -4 }, { 24345, 10, -4 }, { -9553, 10, -4 }, { -32112, 10, -4 }, { -513, 10, -2 }, { 2189, 10, -3 }, { 33346, 10, -4 }, { 13252, 10, -4 }, { 28147, 10, -4 }, { 9397, 10, -4 }, { 39531, 10, -4 }, { -116, 10, -3 }, { -13019, 10, -4 }, { 8283, 10, -4 }, { 3782, 10, -4 }, { -8811, 10, -4 }, { -23029, 10, -4 }, { 11961, 10, -4 }, { -13318, 10, -4 }, { -22883, 10, -4 }, { -32656, 10, -4 }, { 7433, 10, -4 }, { -5181, 10, -4 }, { -3236, 10, -3 }, { -42131, 10, -4 }, { -41984, 10, -4 }, { 15808, 10, -4 }, { 40805, 10, -4 }, { 18499, 10, -4 }, { 21391, 10, -4 }, { 2732, 10, -4 }, { 46338, 10, -4 }, { 4528, 10, -3 }, { 32892, 10, -4 }, { 48248, 10, -4 }, { -4143, 10, -4 }, { 28881, 10, -4 }, { -23154, 10, -4 }, { -15485, 10, -4 }, { -32898, 10, -4 }, { 13736, 10, -4 }, { -49573, 10, -4 }, { 2646, 10, -3 }, { -18463, 10, -4 }, { -39356, 10, -4 }, { -57123, 10, -4 } }, z { { -41, 10, -4 }, { -14335, 10, -4 }, { -9757, 10, -4 }, { 1399, 10, -3 }, { -14669, 10, -4 }, { 20236, 10, -4 }, { 2126, 10, -4 }, { -15598, 10, -4 }, { -10916, 10, -4 }, { 11261, 10, -4 }, { 22542, 10, -4 }, { 2856, 10, -4 }, { -2242, 10, -4 }, { 3814, 10, -4 }, { -11437, 10, -4 }, { 9852, 10, -4 }, { -4695, 10, -4 }, { 14913, 10, -4 }, { -9035, 10, -4 }, { -3008, 10, -4 }, { -10235, 10, -4 }, { -4644, 10, -4 }, { 1267, 10, -4 }, { -1445, 10, -4 }, { -5246, 10, -4 }, { 662, 10, -3 }, { 9923, 10, -4 }, { -11332, 10, -4 }, { 121, 10, -4 }, { 6042, 10, -4 }, { 11406, 10, -4 }, { -9851, 10, -4 }, { 1518, 10, -4 }, { 5614, 10, -4 }, { -3976, 10, -4 }, { -20883, 10, -4 }, { 18284, 10, -4 }, { 3747, 10, -4 }, { 6809, 10, -4 }, { 22832, 10, -4 }, { -16946, 10, -4 }, { 1598, 10, -3 }, { -20246, 10, -4 }, { 13167, 10, -4 }, { 11222, 10, -4 }, { 17742, 10, -4 }, { -20246, 10, -4 }, { -305, 10, -4 }, { -1763, 10, -3 }, { -14193, 10, -4 }, { 14943, 10, -4 }, { 21896, 10, -4 }, { -4935, 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 "0050942400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1047456, 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 { 10161, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17475776028214349178", "10165383 225 18264779928862343533", "10290309 65 18337381747144688700", "11578080 2 16516517786077405231", "12156800 1 11346261293832941882", "12422481 6 18042664179278923112", "12633257 1 17908405206666431232", "12788726 201 17040620705098643267", "131258 43 17984150253804112398", "13140716 1 18266458900181541511", "14028597 1 18059869349872801040", "140371 6 17619910561197517375", "14114211 68 18117023102413994452", "14856354 85 16589418912087970768", "14955137 171 18268423547546783718", "15230672 131 18264209300710163932", "15420108 30 18269833280167033031", "15475509 84 18052270496771247097", "15927050 60 18267589181583274198", "20028762 73 17834124413350409407", "20600515 1 17394426032209002050", "21033648 29 18053947534954573273", "21120745 212 17621048564718085782", "21304303 172 17549821088535981031", "21344244 78 18200303300431771043", "21927370 108 17760663468312027378", "22182313 1 17822289064298909543", "23558518 356 17404013116277916980", "23559900 14 18118678821324012303", "3298306 158 18410292535981493790", "3411729 13 18333735718993715563", "3418910 222 17975135337100035042", "5104073 3 18262253119067938057", "5265222 85 18117012176845563628", "5385378 56 18410866472904408969", "6004065 56 17980173337536390335", "6442390 28 18193559097432261749", "81228 2 17184461564896619207", "9777508 108 17764590215202498114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60869, 10, -2 }, { 929, 10, -2 }, { 668, 10, -2 }, { 153, 10, -2 }, { 1224, 10, -2 }, { 326, 10, -2 }, { 33, 10, -2 }, { -217, 10, -2 }, { 114, 10, -2 }, { -101, 10, -1 }, { 22, 10, -1 }, { -68, 10, -2 }, { -32, 10, -2 }, { 28, 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 { 134062, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 87, 93, 119, 78, 99, 111, 80, 124, 94, 65, 6, 113, 52, 121, 85, 24, 102, 35, 112, 77, 91, 105, 98, 122, 123, 92, 120, 63, 106, 4, 7, 97, 101, 30, 103, 81, 51, 9, 27, 95, 17, 10, 13, 86, 82, 108, 28, 2, 73, 118, 79, 76, 116, 72, 89, 62, 49, 16, 96, 110, 29, 8, 3, 75, 12, 39, 36, 11, 26, 59, 70, 25, 66, 58, 109, 74, 50, 34, 68, 84, 100, 5, 90, 22, 44, 46, 41, 57, 64, 61, 83, 53, 45, 14, 33, 42, 23, 71, 55, 47, 67, 54, 40, 69, 60, 88, 38, 43, 15, 32, 48, 37, 56, 21, 115, 31, 107, 114, 20, 104, 19, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.56", "10 -0.53", "11 -0.53", "12 -0.53", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.56", "18 0.28", "19 0.09", "2 -0.36", "20 0.05", "21 0.47", "22 0.09", "23 0.08", "24 0.03", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "31 0.08", "32 -0.15", "33 0.08", "4 -0.68", "41 0.4", "42 0.4", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "51 0.45", "52 0.45", "53 0.45", "6 -0.68", "7 -0.16", "8 -0.57", "9 -0.53" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 13 14 15 16 17 rings", "6 22 23 25 26 29 30 rings", "6 24 27 28 31 32 33 rings", "6 7 19 20 21 22 23 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 162 } }