PC-Compound ::= { id { id cid 34253629 }, 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 }, element { s, s, o, 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, 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, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 18, 20, 9, 14, 19, 21, 19, 23, 16, 20, 43, 20, 23, 46, 10, 11, 15, 12, 31, 32, 17, 33, 34, 13, 14, 16, 35, 36, 37, 38, 39, 18, 40, 41, 42, 19, 22, 44, 45, 24, 47, 48, 25, 49, 50, 51, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 15, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -32657, 10, -4 }, { -2304, 10, -4 }, { -40355, 10, -4 }, { 6192, 10, -4 }, { -9722, 10, -4 }, { 23745, 10, -4 }, { -1192, 10, -4 }, { 18123, 10, -4 }, { -51585, 10, -4 }, { -50626, 10, -4 }, { -52646, 10, -4 }, { -36709, 10, -4 }, { -25788, 10, -4 }, { -27393, 10, -4 }, { -64068, 10, -4 }, { -13758, 10, -4 }, { -53566, 10, -4 }, { -16052, 10, -4 }, { -6778, 10, -4 }, { 4669, 10, -4 }, { 16433, 10, -4 }, { 29834, 10, -4 }, { 2669, 10, -3 }, { 41202, 10, -4 }, { 4028, 10, -3 }, { 51029, 10, -4 }, { 42303, 10, -4 }, { 638, 10, -2 }, { 55075, 10, -4 }, { 65824, 10, -4 }, { -57953, 10, -4 }, { -52846, 10, -4 }, { -43947, 10, -4 }, { -61424, 10, -4 }, { -20003, 10, -4 }, { -25869, 10, -4 }, { -64272, 10, -4 }, { -64124, 10, -4 }, { -73298, 10, -4 }, { -63164, 10, -4 }, { -52813, 10, -4 }, { -45523, 10, -4 }, { 5857, 10, -4 }, { 14246, 10, -4 }, { 16558, 10, -4 }, { 22021, 10, -4 }, { 29426, 10, -4 }, { 31795, 10, -4 }, { 41996, 10, -4 }, { 39693, 10, -4 }, { 50714, 10, -4 }, { 4966, 10, -3 }, { 34181, 10, -4 }, { 72173, 10, -4 }, { 56642, 10, -4 }, { 75765, 10, -4 } }, y { { 23872, 10, -4 }, { -13731, 10, -4 }, { -19701, 10, -4 }, { 26391, 10, -4 }, { 42979, 10, -4 }, { -93, 10, -4 }, { 888, 10, -4 }, { -11096, 10, -4 }, { -12576, 10, -4 }, { 2548, 10, -4 }, { -15066, 10, -4 }, { 7441, 10, -4 }, { -896, 10, -4 }, { -1569, 10, -3 }, { -18427, 10, -4 }, { 6479, 10, -4 }, { -29866, 10, -4 }, { 20076, 10, -4 }, { 30804, 10, -4 }, { -7645, 10, -4 }, { 36227, 10, -4 }, { 29168, 10, -4 }, { -7396, 10, -4 }, { 39003, 10, -4 }, { -1336, 10, -3 }, { -669, 10, -3 }, { -25619, 10, -4 }, { -12279, 10, -4 }, { -31207, 10, -4 }, { -24537, 10, -4 }, { 828, 10, -3 }, { 4131, 10, -4 }, { -11026, 10, -4 }, { -9949, 10, -4 }, { -19959, 10, -4 }, { -20336, 10, -4 }, { -29369, 10, -4 }, { -15994, 10, -4 }, { -14491, 10, -4 }, { -3413, 10, -3 }, { -31401, 10, -4 }, { -3565, 10, -3 }, { 6403, 10, -4 }, { 42031, 10, -4 }, { 42937, 10, -4 }, { -16871, 10, -4 }, { 22021, 10, -4 }, { 23271, 10, -4 }, { 45966, 10, -4 }, { 44817, 10, -4 }, { 33662, 10, -4 }, { 2897, 10, -4 }, { -31343, 10, -4 }, { -7082, 10, -4 }, { -40792, 10, -4 }, { -28897, 10, -4 } }, z { { -338, 10, -3 }, { 23198, 10, -4 }, { -9322, 10, -4 }, { 1827, 10, -4 }, { 58, 10, -3 }, { -13128, 10, -4 }, { -429, 10, -4 }, { 6784, 10, -4 }, { -3666, 10, -4 }, { -7048, 10, -4 }, { 11469, 10, -4 }, { -4717, 10, -4 }, { -3737, 10, -4 }, { -4486, 10, -4 }, { -10413, 10, -4 }, { -1772, 10, -4 }, { 14509, 10, -4 }, { -1391, 10, -4 }, { 354, 10, -4 }, { 9197, 10, -4 }, { 3656, 10, -4 }, { 5052, 10, -4 }, { -3712, 10, -4 }, { 7182, 10, -4 }, { -3232, 10, -4 }, { -9109, 10, -4 }, { 3107, 10, -4 }, { -8645, 10, -4 }, { 3573, 10, -4 }, { -2303, 10, -4 }, { -1249, 10, -4 }, { -17685, 10, -4 }, { 16763, 10, -4 }, { 156, 10, -2 }, { -11348, 10, -4 }, { 528, 10, -3 }, { -10022, 10, -4 }, { -2111, 10, -3 }, { -6031, 10, -4 }, { 11454, 10, -4 }, { 25334, 10, -4 }, { 9874, 10, -4 }, { -5275, 10, -4 }, { 12692, 10, -4 }, { -5008, 10, -4 }, { 14174, 10, -4 }, { 13356, 10, -4 }, { -3963, 10, -4 }, { -1227, 10, -4 }, { 16333, 10, -4 }, { 8078, 10, -4 }, { -14045, 10, -4 }, { 7488, 10, -4 }, { -13213, 10, -4 }, { 8434, 10, -4 }, { -1957, 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 "020AAB3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 928318, 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 { 55914, 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 18413103970514772469", "10411042 1 18411979170218888157", "10595046 47 18335422301802454278", "1100329 8 18196653999601244545", "11963148 33 17981034533602130879", "12107183 9 18200605687762865169", "12107698 1 18413669106125648743", "12166972 35 17968103001759950836", "12236239 1 18041280959065004838", "12293681 25 17970359327957541257", "12788726 201 18262514788838169074", "13140716 1 18412549778057488721", "13540713 4 18337655495580722253", "13690498 29 18260541213549221303", "14347332 77 18337667504092633646", "14784336 7 18042678408959697538", "14866123 147 18197501719077039777", "15183329 4 17458626671064445994", "15876981 60 18335990748665090685", "15927050 60 17910390920787244262", "15968369 26 17828475105025684765", "17686467 74 18341044143831653690", "17844677 252 18343302560971233643", "17909252 39 18411705400228857752", "19311894 1 17979638931735216096", "20101258 96 18410018697836632001", "20642791 35 18336536115307562953", "20721686 56 18338513148550501297", "20775438 99 18050268556031432590", "21033650 10 17905917802680241742", "22311459 1 18124032330491766477", "22393880 68 18041266687152255437", "23559900 14 18411970365172298037", "244849 19 17970921178378469643", "2838139 119 13407074816534495415", "329604 57 18408890611875870694", "335352 9 18339356367586795317", "3504750 166 17396404028475363458", "5104073 3 18271536368218033713", "59755656 215 18266738180477774685", "6669772 16 18194398020968080490", "6700243 42 17629788707243417244", "6823239 73 18341036442048158240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59165, 10, -2 }, { 1537, 10, -2 }, { 506, 10, -2 }, { 124, 10, -2 }, { 485, 10, -2 }, { 522, 10, -2 }, { 49, 10, -2 }, { -1535, 10, -2 }, { -306, 10, -2 }, { 312, 10, -2 }, { 119, 10, -2 }, { -53, 10, -2 }, { -67, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1223672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3411, 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, 60, 16, 81, 21, 78, 46, 79, 55, 71, 24, 35, 80, 23, 82, 56, 83, 9, 42, 65, 48, 68, 72, 64, 49, 22, 26, 39, 20, 70, 43, 59, 51, 19, 62, 63, 37, 58, 74, 66, 27, 17, 29, 31, 50, 61, 73, 12, 36, 34, 44, 15, 47, 76, 25, 77, 69, 28, 5, 41, 3, 32, 52, 8, 53, 2, 45, 54, 57, 38, 40, 10, 67, 33, 75, 4, 11, 30, 18, 14, 13, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.08", "10 0.18", "12 -0.14", "13 -0.18", "14 0.46", "16 0.06", "18 -0.05", "19 0.81", "2 -0.38", "20 0.5", "21 0.28", "23 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "4 -0.43", "43 0.37", "46 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.28" } }, { 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 { 108, 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 { "11", "1 17 hydrophobe", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 13 16 18 rings", "6 25 26 27 28 29 30 rings", "6 3 9 10 12 13 14 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } }