PC-Compound ::= { id { id cid 4704755 }, 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 }, element { cl, s, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 35, 5, 6, 17, 23, 34, 15, 20, 12, 13, 15, 17, 20, 10, 11, 14, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 45, 46, 17, 18, 19, 21, 47, 22, 48, 24, 25, 49, 25, 50, 26, 27, 28, 29, 51, 30, 52, 31, 53, 32, 54, 33, 55, 34, 56, 34, 57, 35, 58, 35, 59 }, order { single, double, double, 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, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 58, 59 }, conformers { { x { { 67931, 10, -4 }, { 5946, 10, -4 }, { 49878, 10, -4 }, { 1121, 10, -3 }, { 4291, 10, -4 }, { -5199, 10, -4 }, { -10405, 10, -4 }, { 24096, 10, -4 }, { -38645, 10, -4 }, { -32431, 10, -4 }, { -28124, 10, -4 }, { -19971, 10, -4 }, { -1558, 10, -3 }, { -50808, 10, -4 }, { 3121, 10, -4 }, { -62977, 10, -4 }, { 10947, 10, -4 }, { -71428, 10, -4 }, { -6561, 10, -3 }, { 23623, 10, -4 }, { -82718, 10, -4 }, { -76898, 10, -4 }, { 19198, 10, -4 }, { 34316, 10, -4 }, { -85451, 10, -4 }, { 19692, 10, -4 }, { 28744, 10, -4 }, { 31605, 10, -4 }, { 47495, 10, -4 }, { 30123, 10, -4 }, { 39175, 10, -4 }, { 41988, 10, -4 }, { 57878, 10, -4 }, { 39865, 10, -4 }, { 55123, 10, -4 }, { -41703, 10, -4 }, { -39508, 10, -4 }, { -29816, 10, -4 }, { -25329, 10, -4 }, { -3229, 10, -3 }, { -15747, 10, -4 }, { -2276, 10, -3 }, { -17846, 10, -4 }, { -8111, 10, -4 }, { -53088, 10, -4 }, { -48788, 10, -4 }, { -69382, 10, -4 }, { -59096, 10, -4 }, { -89374, 10, -4 }, { -79042, 10, -4 }, { -94243, 10, -4 }, { 12255, 10, -4 }, { 28408, 10, -4 }, { 21508, 10, -4 }, { 49885, 10, -4 }, { 30675, 10, -4 }, { 46771, 10, -4 }, { 39699, 10, -4 }, { 68066, 10, -4 } }, y { { -52616, 10, -4 }, { 19789, 10, -4 }, { 5519, 10, -3 }, { -17955, 10, -4 }, { 20877, 10, -4 }, { 22597, 10, -4 }, { -8778, 10, -4 }, { -91, 10, -4 }, { -8887, 10, -4 }, { 1693, 10, -4 }, { -13923, 10, -4 }, { -3708, 10, -4 }, { -19027, 10, -4 }, { -3266, 10, -4 }, { -7085, 10, -4 }, { -3034, 10, -4 }, { 3726, 10, -4 }, { -14048, 10, -4 }, { 8193, 10, -4 }, { -12951, 10, -4 }, { -13832, 10, -4 }, { 841, 10, -3 }, { 30463, 10, -4 }, { -22522, 10, -4 }, { -2602, 10, -4 }, { 34947, 10, -4 }, { 34067, 10, -4 }, { -35898, 10, -4 }, { -18515, 10, -4 }, { 43351, 10, -4 }, { 42472, 10, -4 }, { -45192, 10, -4 }, { -2781, 10, -3 }, { 47113, 10, -4 }, { -41148, 10, -4 }, { -17467, 10, -4 }, { 4816, 10, -4 }, { 10621, 10, -4 }, { -5778, 10, -4 }, { -21973, 10, -4 }, { 4105, 10, -4 }, { -11924, 10, -4 }, { -28144, 10, -4 }, { -21652, 10, -4 }, { -9408, 10, -4 }, { 6778, 10, -4 }, { -22854, 10, -4 }, { 16881, 10, -4 }, { -22408, 10, -4 }, { 17163, 10, -4 }, { -2431, 10, -4 }, { 32063, 10, -4 }, { 30498, 10, -4 }, { -39445, 10, -4 }, { -8173, 10, -4 }, { 46953, 10, -4 }, { 45393, 10, -4 }, { -55554, 10, -4 }, { -24518, 10, -4 } }, z { { -373, 10, -4 }, { 685, 10, -3 }, { -953, 10, -3 }, { -157, 10, -4 }, { 21309, 10, -4 }, { -2171, 10, -4 }, { -855, 10, -4 }, { 4977, 10, -4 }, { -7126, 10, -4 }, { 2075, 10, -4 }, { -17079, 10, -4 }, { 9056, 10, -4 }, { -997, 10, -3 }, { -14442, 10, -4 }, { 1082, 10, -4 }, { -5604, 10, -4 }, { 4194, 10, -4 }, { -5296, 10, -4 }, { 2131, 10, -4 }, { 2324, 10, -4 }, { 2896, 10, -4 }, { 10323, 10, -4 }, { 1909, 10, -4 }, { 1667, 10, -4 }, { 10705, 10, -4 }, { -11153, 10, -4 }, { 11229, 10, -4 }, { -1346, 10, -4 }, { 4043, 10, -4 }, { -15043, 10, -4 }, { 734, 10, -3 }, { -1978, 10, -4 }, { 341, 10, -3 }, { -5796, 10, -4 }, { 4, 10, -2 }, { -97, 10, -3 }, { 9811, 10, -4 }, { -3736, 10, -4 }, { -23893, 10, -4 }, { -23248, 10, -4 }, { 15417, 10, -4 }, { 15781, 10, -4 }, { -431, 10, -3 }, { -17562, 10, -4 }, { -23259, 10, -4 }, { -18389, 10, -4 }, { -11318, 10, -4 }, { 1847, 10, -4 }, { 3197, 10, -4 }, { 16386, 10, -4 }, { 1708, 10, -3 }, { -18515, 10, -4 }, { 21474, 10, -4 }, { -3263, 10, -4 }, { 6408, 10, -4 }, { -25274, 10, -4 }, { 14532, 10, -4 }, { -4334, 10, -4 }, { 5286, 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 "0047C9F300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749539, 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 { 40615, 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 18267022937442683799", "10319688 140 18409729586154932772", "10411042 1 18266740173959589922", "10554248 39 18340469146199516421", "10675989 125 18268149941135152396", "10721379 63 18341621442432170716", "11135926 11 18267571593375490949", "11297750 10 18114454548815197676", "11331351 85 17702940305975128086", "11411753 29 18113898235556562581", "11445158 3 18342167852619386943", "11763715 3 17977121067488075078", "12166972 35 18341892948779082059", "12522641 126 18341040930441833271", "12660671 118 18200610145384439556", "13248334 5 18410293653338051064", "13540713 5 17987785449804159543", "13617811 41 18199199399664579518", "13673619 4 18040716910043184511", "13782708 43 17604142619906010227", "14068700 675 18128817452002131272", "14114211 68 18191598646836455277", "14118638 360 18056194907574477911", "14675019 173 18267584598430331277", "14849402 71 18411139125976420127", "15021287 119 18341053991764291555", "15198563 99 17977662009928533524", "15297060 5 18050567640300346613", "15347591 1 18410575116036027487", "15400415 2 17833824254754524596", "15439362 3 18337107998898162492", "15927050 60 18053099807057492494", "19301679 30 17908703930243007782", "20771845 65 18342175519067262360", "21033648 29 17385990790413867173", "21049683 271 18335423439841674262", "21360443 120 18265619968762942837", "21781055 127 16414659106780094491", "21927370 108 18194967335921155330", "22311459 1 18339079294419306223", "23522609 53 17916322661802998585", "23559900 14 18341320163361602547", "23729398 52 18409453600964149284", "24180151 248 18187363229198886876", "244849 19 17823151162581549931", "24771750 20 18262524822424461524", "249057 25 17917720080930903681", "3103668 31 17830733158106213396", "3178227 256 18341054030424979851", "3552219 110 17846494774108905362", "4017518 198 18121785187298336708", "4144715 1 18259988210871796139", "4516262 110 18193265520050549573", "46194498 28 18260536840644863653", "5385378 56 18338232794544930733", "5912855 24 18054783151619139151", "6057620 51 18190750731111105550", "6700243 42 17483136855880285494", "6703917 75 17615975847010531636", "9962374 69 18341598335935944879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69116, 10, -2 }, { 2033, 10, -2 }, { 765, 10, -2 }, { 124, 10, -2 }, { 4185, 10, -2 }, { 603, 10, -2 }, { 8, 10, -2 }, { -1622, 10, -2 }, { -216, 10, -2 }, { -2441, 10, -2 }, { 144, 10, -2 }, { 69, 10, -2 }, { 78, 10, -2 }, { -165, 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 { 1493199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3842, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 36, 64, 23, 60, 19, 10, 41, 30, 13, 35, 40, 62, 24, 38, 53, 54, 46, 31, 42, 44, 57, 49, 27, 59, 50, 51, 58, 8, 61, 26, 7, 2, 65, 37, 9, 56, 29, 21, 45, 63, 55, 17, 52, 33, 47, 48, 32, 16, 20, 6, 34, 3, 22, 14, 4, 39, 18, 43, 28, 15, 12, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.18", "12 0.37", "13 0.37", "14 0.14", "15 0.22", "16 -0.14", "17 0.16", "18 -0.15", "19 -0.15", "2 1.37", "20 0.43", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 0.18", "4 -0.28", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "7 -0.82", "8 -0.57" } }, { 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 { 72, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "5 4 8 15 17 20 rings", "6 16 18 19 21 22 25 rings", "6 23 26 27 30 31 34 rings", "6 24 28 29 32 33 35 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 35, 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 1 } }