PC-Compounds ::= { { id { id cid 634580 }, 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 }, element { o, o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 13, 15, 6, 7, 10, 8, 9, 11, 12, 21, 43, 8, 33, 34, 9, 35, 36, 37, 38, 39, 40, 12, 13, 17, 18, 15, 14, 16, 19, 16, 20, 22, 41, 23, 42, 24, 44, 25, 45, 27, 28, 26, 46, 26, 47, 25, 48, 49, 50, 29, 51, 30, 52, 31, 53, 31, 54, 32, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -23031, 10, -4 }, { -33465, 10, -4 }, { -2096, 10, -4 }, { 25952, 10, -4 }, { -771, 10, -3 }, { 436, 10, -3 }, { 5454, 10, -4 }, { 18179, 10, -4 }, { 1931, 10, -3 }, { -14485, 10, -4 }, { 399, 10, -2 }, { -17117, 10, -4 }, { -25378, 10, -4 }, { -39116, 10, -4 }, { -31014, 10, -4 }, { -41836, 10, -4 }, { 4714, 10, -3 }, { 4733, 10, -3 }, { -49503, 10, -4 }, { -54953, 10, -4 }, { -48, 10, -4 }, { 61044, 10, -4 }, { 61233, 10, -4 }, { -62558, 10, -4 }, { -6528, 10, -3 }, { 6809, 10, -3 }, { 9206, 10, -4 }, { -1495, 10, -4 }, { 16863, 10, -4 }, { 6161, 10, -4 }, { 1534, 10, -3 }, { 23524, 10, -4 }, { 5294, 10, -4 }, { -1547, 10, -4 }, { 273, 10, -4 }, { 6432, 10, -4 }, { 17207, 10, -4 }, { 23171, 10, -4 }, { 25132, 10, -4 }, { 18503, 10, -4 }, { 4188, 10, -3 }, { 42326, 10, -4 }, { -843, 10, -3 }, { -47637, 10, -4 }, { -57335, 10, -4 }, { 66387, 10, -4 }, { 66722, 10, -4 }, { -706, 10, -2 }, { -75444, 10, -4 }, { 78916, 10, -4 }, { 10515, 10, -4 }, { -8543, 10, -4 }, { 23972, 10, -4 }, { 4874, 10, -4 }, { 25437, 10, -4 }, { 3328, 10, -3 }, { 18314, 10, -4 } }, y { { 29293, 10, -4 }, { -19991, 10, -4 }, { 14904, 10, -4 }, { 15169, 10, -4 }, { -11821, 10, -4 }, { 19467, 10, -4 }, { 17687, 10, -4 }, { 1306, 10, -3 }, { 11287, 10, -4 }, { 9213, 10, -4 }, { 14511, 10, -4 }, { -3219, 10, -4 }, { 1795, 10, -3 }, { 12676, 10, -4 }, { -8676, 10, -4 }, { -174, 10, -4 }, { 23307, 10, -4 }, { 5033, 10, -4 }, { 20674, 10, -4 }, { -5078, 10, -4 }, { -21223, 10, -4 }, { 2266, 10, -3 }, { 4387, 10, -4 }, { 15767, 10, -4 }, { 2905, 10, -4 }, { 13199, 10, -4 }, { -29262, 10, -4 }, { -22748, 10, -4 }, { -38643, 10, -4 }, { -32129, 10, -4 }, { -40076, 10, -4 }, { -50108, 10, -4 }, { 30395, 10, -4 }, { 16874, 10, -4 }, { 14025, 10, -4 }, { 28557, 10, -4 }, { 228, 10, -3 }, { 17354, 10, -4 }, { 14621, 10, -4 }, { 38, 10, -3 }, { 30854, 10, -4 }, { -209, 10, -3 }, { -13484, 10, -4 }, { 3074, 10, -3 }, { -15077, 10, -4 }, { 29538, 10, -4 }, { -2997, 10, -4 }, { 21979, 10, -4 }, { -912, 10, -4 }, { 12694, 10, -4 }, { -28245, 10, -4 }, { -16732, 10, -4 }, { -44784, 10, -4 }, { -33165, 10, -4 }, { -4684, 10, -3 }, { -51541, 10, -4 }, { -59729, 10, -4 } }, z { { -6428, 10, -4 }, { 1121, 10, -3 }, { 2766, 10, -4 }, { 1543, 10, -4 }, { 1235, 10, -3 }, { -9515, 10, -4 }, { 14954, 10, -4 }, { -1077, 10, -3 }, { 14055, 10, -4 }, { 2907, 10, -4 }, { 619, 10, -4 }, { 7357, 10, -4 }, { -2382, 10, -4 }, { -267, 10, -3 }, { 714, 10, -3 }, { 1924, 10, -4 }, { -7766, 10, -4 }, { 8037, 10, -4 }, { -7609, 10, -4 }, { 1596, 10, -4 }, { 5418, 10, -4 }, { -8683, 10, -4 }, { 7122, 10, -4 }, { -7923, 10, -4 }, { -3325, 10, -4 }, { -1239, 10, -4 }, { 12217, 10, -4 }, { -8439, 10, -4 }, { 5293, 10, -4 }, { -15364, 10, -4 }, { -8497, 10, -4 }, { -15898, 10, -4 }, { -9276, 10, -4 }, { -18386, 10, -4 }, { 23899, 10, -4 }, { 16104, 10, -4 }, { -12551, 10, -4 }, { -1953, 10, -3 }, { 22734, 10, -4 }, { 14555, 10, -4 }, { -13576, 10, -4 }, { 14557, 10, -4 }, { 22344, 10, -4 }, { -11255, 10, -4 }, { 5124, 10, -4 }, { -15171, 10, -4 }, { 12893, 10, -4 }, { -11755, 10, -4 }, { -3572, 10, -4 }, { -1953, 10, -4 }, { 22965, 10, -4 }, { -14121, 10, -4 }, { 10757, 10, -4 }, { -26106, 10, -4 }, { -26176, 10, -4 }, { -11128, 10, -4 }, { -16189, 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 "0009AED400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1313382, 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 { 55849, 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 { "10050765 1 18122060906565228789", "10190108 129 18055069024742652463", "10369192 42 18260546757687583141", "107951 10 17967816097760364506", "10906281 52 18187656786361250993", "11135926 11 18411974750782222733", "11488393 25 18268156365772783258", "11524674 6 18273213131850065270", "11578080 2 16662308621658154767", "11719270 70 18412820270722981078", "11963148 33 18190171473029737795", "12236239 1 17385720322199477017", "12977781 61 17677636214172441194", "133893 2 18124054354708832387", "13540713 4 18188222992342753979", "14028597 1 17632030671170310507", "14659021 117 17548965007840028986", "15183329 4 18186519916970992064", "15439362 3 18265051341178747517", "15849732 13 17967812790556509428", "18681886 176 18261949773000398145", "20197701 30 18411135861806173178", "20511986 3 17823125899969639848", "20554085 129 18200859734614005096", "21033648 29 18199176468269618512", "21133410 230 17609255486240296306", "21133665 82 18335706066434200182", "21344244 246 18342457010776040351", "22311459 1 18410011044595923933", "23559900 14 18121491363609719595", "23569943 247 15265409923697061932", "249057 3 18335986467516723356", "3178227 256 18339371867622684641", "3298306 158 18412824685791209770", "3411729 13 18335136445257221787", "38695281 34 18342455949919079039", "4017518 198 18272097111038560046", "4073 2 17096091415245569640", "4093350 32 17489032548490887023", "4280585 95 17617372883960764954", "44802255 64 18121516893058597758", "5085150 59 18412255156369955874", "5265222 85 18266184014244072636", "5385378 56 18342469110051912371", "57527295 17 17845642665577426969", "59755656 215 18334854991881870117", "6669772 16 18272937115856455062", "6898599 12 17975142251464177452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63186, 10, -2 }, { 1392, 10, -2 }, { 505, 10, -2 }, { 133, 10, -2 }, { 35, 10, -2 }, { 769, 10, -2 }, { -1, 10, -2 }, { -1135, 10, -2 }, { 188, 10, -2 }, { 433, 10, -2 }, { 195, 10, -2 }, { 49, 10, -2 }, { 53, 10, -2 }, { 105, 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 { 1395149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 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, 16, 19, 24, 4, 15, 28, 13, 20, 14, 5, 18, 10, 2, 9, 11, 17, 8, 21, 26, 27, 22, 3, 25, 6, 23, 12, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.11", "11 0.1", "12 0.11", "13 0.47", "14 0.09", "15 0.47", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.14", "32 0.14", "4 -0.84", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 12 13 14 15 16 rings", "6 11 17 18 22 23 26 rings", "6 14 16 19 20 24 25 rings", "6 21 27 28 29 30 31 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }