PC-Compounds ::= { { id { id cid 24789846 }, 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 }, element { br, o, o, o, n, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 19, 24, 26, 31, 9, 10, 13, 14, 19, 20, 15, 19, 21, 17, 24, 46, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 16, 17, 15, 16, 18, 40, 18, 41, 22, 42, 43, 23, 44, 45, 47, 48, 49, 50, 51, 52, 25, 26, 27, 28, 29, 53, 30, 54, 30, 55, 56, 57, 58 }, order { single, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 58 }, conformers { { x { { 64024, 10, -4 }, { -58684, 10, -4 }, { 14069, 10, -4 }, { 3187, 10, -3 }, { -2831, 10, -4 }, { -45244, 10, -4 }, { -34955, 10, -4 }, { 10086, 10, -4 }, { 1582, 10, -4 }, { 1623, 10, -4 }, { 11752, 10, -4 }, { 6628, 10, -4 }, { -10266, 10, -4 }, { -31374, 10, -4 }, { -25044, 10, -4 }, { -2421, 10, -3 }, { -3875, 10, -4 }, { -11288, 10, -4 }, { -47778, 10, -4 }, { -55306, 10, -4 }, { -32543, 10, -4 }, { -56866, 10, -4 }, { -28375, 10, -4 }, { 17989, 10, -4 }, { 32662, 10, -4 }, { 3898, 10, -3 }, { 40124, 10, -4 }, { 5276, 10, -3 }, { 53904, 10, -4 }, { 60222, 10, -4 }, { 30363, 10, -4 }, { 6148, 10, -4 }, { -6929, 10, -4 }, { -6491, 10, -4 }, { 9747, 10, -4 }, { 12511, 10, -4 }, { 21668, 10, -4 }, { 14305, 10, -4 }, { -1713, 10, -4 }, { -2915, 10, -3 }, { -7139, 10, -4 }, { -52666, 10, -4 }, { -64853, 10, -4 }, { -4176, 10, -3 }, { -24902, 10, -4 }, { 14968, 10, -4 }, { -59528, 10, -4 }, { -47647, 10, -4 }, { -6478, 10, -3 }, { -26926, 10, -4 }, { -19017, 10, -4 }, { -36035, 10, -4 }, { 35161, 10, -4 }, { 57749, 10, -4 }, { 7095, 10, -3 }, { 40119, 10, -4 }, { 253, 10, -2 }, { 24252, 10, -4 } }, y { { -18506, 10, -4 }, { -18835, 10, -4 }, { -22867, 10, -4 }, { 3145, 10, -4 }, { 25315, 10, -4 }, { 733, 10, -4 }, { -19487, 10, -4 }, { 296, 10, -4 }, { 32319, 10, -4 }, { 3212, 10, -3 }, { 42452, 10, -4 }, { 45639, 10, -4 }, { 1371, 10, -3 }, { 2893, 10, -4 }, { -9544, 10, -4 }, { 14693, 10, -4 }, { 115, 10, -3 }, { -10702, 10, -4 }, { -13285, 10, -4 }, { 11043, 10, -4 }, { -33689, 10, -4 }, { 17396, 10, -4 }, { -38712, 10, -4 }, { -11248, 10, -4 }, { -8891, 10, -4 }, { -1802, 10, -4 }, { -13872, 10, -4 }, { 308, 10, -4 }, { -11762, 10, -4 }, { -4671, 10, -4 }, { -534, 10, -3 }, { 25557, 10, -4 }, { 37394, 10, -4 }, { 33383, 10, -4 }, { 26472, 10, -4 }, { 51287, 10, -4 }, { 37809, 10, -4 }, { 49939, 10, -4 }, { 52732, 10, -4 }, { 24347, 10, -4 }, { -20638, 10, -4 }, { 18557, 10, -4 }, { 6585, 10, -4 }, { -38775, 10, -4 }, { -35977, 10, -4 }, { 9224, 10, -4 }, { 9895, 10, -4 }, { 22275, 10, -4 }, { 24954, 10, -4 }, { -49558, 10, -4 }, { -34142, 10, -4 }, { -36461, 10, -4 }, { -19378, 10, -4 }, { 583, 10, -3 }, { -2936, 10, -4 }, { -7543, 10, -4 }, { -14649, 10, -4 }, { -96, 10, -4 } }, z { { 26739, 10, -4 }, { 753, 10, -4 }, { 912, 10, -4 }, { -19613, 10, -4 }, { 496, 10, -4 }, { 631, 10, -4 }, { 795, 10, -4 }, { 718, 10, -4 }, { 12533, 10, -4 }, { -11639, 10, -4 }, { 7331, 10, -4 }, { -6606, 10, -4 }, { 58, 10, -3 }, { 636, 10, -4 }, { 738, 10, -4 }, { 555, 10, -4 }, { 684, 10, -4 }, { 766, 10, -4 }, { 73, 10, -3 }, { 54, 10, -3 }, { 901, 10, -4 }, { 14203, 10, -4 }, { -12768, 10, -4 }, { 826, 10, -4 }, { 1125, 10, -4 }, { -9092, 10, -4 }, { 11806, 10, -4 }, { -8628, 10, -4 }, { 1227, 10, -3 }, { 2054, 10, -4 }, { -30974, 10, -4 }, { 19835, 10, -4 }, { 17211, 10, -4 }, { -18882, 10, -4 }, { -16346, 10, -4 }, { 13729, 10, -4 }, { 6685, 10, -4 }, { -13098, 10, -4 }, { -5984, 10, -4 }, { 437, 10, -4 }, { 903, 10, -4 }, { -698, 10, -3 }, { -2462, 10, -4 }, { 3935, 10, -4 }, { 8407, 10, -4 }, { 749, 10, -4 }, { 21727, 10, -4 }, { 17511, 10, -4 }, { 13988, 10, -4 }, { -12538, 10, -4 }, { -16126, 10, -4 }, { -20267, 10, -4 }, { 19768, 10, -4 }, { -16546, 10, -4 }, { 2265, 10, -4 }, { -35422, 10, -4 }, { -28232, 10, -4 }, { -38371, 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 "017A435600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1194323, 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 { 50844, 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 18122906693110172163", "10369192 42 16916773107901640144", "10675989 125 17255113451463915765", "10940486 97 18412263965221500173", "1100329 8 18411142458902573609", "11578080 2 17823956004597664629", "11963148 33 17258491678901645959", "12156800 1 14618541076493590380", "12166972 35 17675926482776691052", "12236239 1 17967533458741962418", "12342043 65 17416702254427237838", "12616971 3 17676209065338382294", "12788726 201 18261962830111739688", "13782708 43 17202497606463867822", "14068700 675 18271800263903793737", "14294032 229 18049453543459414760", "14394314 77 18335417933018640496", "14790565 3 18051705339136316913", "15664445 248 18270981088849356300", "15927050 60 17692533729582903692", "17349148 13 17821731603018513706", "17492 89 18049438446786272635", "1813 80 18200888334611058333", "19319366 153 17895478033763019243", "19841028 212 17835521897399605347", "20511986 3 18040987449531713446", "20600515 1 18273217482230241465", "20642791 105 17898280611476861404", "21033648 29 17203609268074075387", "21792964 463 17024054591574624708", "22311459 1 18411418445386541459", "22956985 138 17975676601029258434", "23366157 5 17973443492544324157", "23557571 272 18130233636296423884", "23559900 14 18267858566273882489", "27425 322 13254215247649251240", "3004659 81 18186807959131832054", "3178227 256 18336564729086090513", "335352 9 18410572882342083317", "3411729 13 18127690646264228360", "3504750 166 18119784956198067322", "3680242 22 18334018280781664816", "4280585 95 18338221747777645529", "4409770 3 17899396615894903861", "463206 1 18259985993819858650", "469060 322 18340215072676694216", "5104073 3 18339929311232574545", "7399639 24 17774436063152211086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60638, 10, -2 }, { 1383, 10, -2 }, { 475, 10, -2 }, { 174, 10, -2 }, { 433, 10, -2 }, { 398, 10, -2 }, { -53, 10, -2 }, { -845, 10, -2 }, { 528, 10, -2 }, { -289, 10, -2 }, { -7, 10, -2 }, { 313, 10, -2 }, { -31, 10, -2 }, { -236, 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 { 1289581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3462, 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 "2010.05.05" }, value ivec { 1, 9, 5, 7, 6, 8, 12, 2, 4, 3, 13, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.11", "10 0.37", "13 0.1", "14 0.12", "15 0.12", "16 -0.15", "17 0.12", "18 -0.15", "19 0.69", "2 -0.57", "20 0.3", "21 0.3", "24 0.54", "25 0.09", "26 0.08", "27 -0.15", "28 -0.15", "29 0.11", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "40 0.15", "41 0.15", "46 0.37", "5 -0.84", "53 0.15", "54 0.15", "55 0.15", "6 -0.48", "7 -0.48", "8 -0.55", "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 { 8, 10, 0 } }, { 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 8 donor", "5 5 9 10 11 12 rings", "5 6 7 14 15 19 rings", "6 13 14 15 16 17 18 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 2 } } }