PC-Compound ::= { id { id cid 54664482 }, 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, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 49, 14, 17, 23, 8, 10, 14, 12, 13, 23, 17, 26, 47, 9, 12, 29, 11, 15, 30, 11, 13, 31, 17, 32, 33, 34, 20, 16, 35, 36, 18, 19, 37, 21, 40, 41, 22, 38, 39, 24, 42, 22, 43, 44, 45, 46, 25, 25, 48, 50, 27, 51, 52, 28, 53, 54, 55, 56, 57 }, order { single, single, double, double, double, single, single, 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, single, single, 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 } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 32, 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, 54, 55, 56, 57 }, conformers { { x { { -9211, 10, -4 }, { -22582, 10, -4 }, { 29481, 10, -4 }, { 4607, 10, -4 }, { -11341, 10, -4 }, { 3327, 10, -4 }, { 30228, 10, -4 }, { -10099, 10, -4 }, { 1899, 10, -4 }, { 2223, 10, -4 }, { 9122, 10, -4 }, { -6588, 10, -4 }, { 7267, 10, -4 }, { -22694, 10, -4 }, { -2804, 10, -4 }, { -35694, 10, -4 }, { 2396, 10, -3 }, { -40451, 10, -4 }, { -46634, 10, -4 }, { 1541, 10, -3 }, { -54433, 10, -4 }, { -54381, 10, -4 }, { 7809, 10, -4 }, { 20388, 10, -4 }, { 17038, 10, -4 }, { 44488, 10, -4 }, { 51977, 10, -4 }, { 47689, 10, -4 }, { -19123, 10, -4 }, { 8069, 10, -4 }, { 2426, 10, -4 }, { 7299, 10, -4 }, { -15614, 10, -4 }, { -3022, 10, -4 }, { 5715, 10, -4 }, { -9892, 10, -4 }, { -34883, 10, -4 }, { -42976, 10, -4 }, { -53323, 10, -4 }, { -40675, 10, -4 }, { -33861, 10, -4 }, { 18601, 10, -4 }, { -61926, 10, -4 }, { -56718, 10, -4 }, { -49162, 10, -4 }, { -64487, 10, -4 }, { 24699, 10, -4 }, { 27042, 10, -4 }, { -12103, 10, -4 }, { 20766, 10, -4 }, { 48222, 10, -4 }, { 46078, 10, -4 }, { 62723, 10, -4 }, { 50408, 10, -4 }, { 37192, 10, -4 }, { 49033, 10, -4 }, { 53729, 10, -4 } }, y { { -19436, 10, -4 }, { -2207, 10, -4 }, { -6934, 10, -4 }, { 40413, 10, -4 }, { -2122, 10, -4 }, { 19872, 10, -4 }, { -1175, 10, -3 }, { -176, 10, -4 }, { -9196, 10, -4 }, { -2255, 10, -4 }, { -11773, 10, -4 }, { 14645, 10, -4 }, { 1207, 10, -3 }, { -2108, 10, -4 }, { -22342, 10, -4 }, { -2091, 10, -4 }, { -9924, 10, -4 }, { -16461, 10, -4 }, { 4704, 10, -4 }, { 17205, 10, -4 }, { -1729, 10, -3 }, { -6777, 10, -4 }, { 33053, 10, -4 }, { 30625, 10, -4 }, { 38307, 10, -4 }, { -10314, 10, -4 }, { -23403, 10, -4 }, { -34334, 10, -4 }, { -2728, 10, -4 }, { -404, 10, -3 }, { -6022, 10, -4 }, { -22123, 10, -4 }, { 20744, 10, -4 }, { 16606, 10, -4 }, { -28926, 10, -4 }, { -27581, 10, -4 }, { 3502, 10, -4 }, { 11802, 10, -4 }, { 10249, 10, -4 }, { -18853, 10, -4 }, { -23799, 10, -4 }, { 11414, 10, -4 }, { -1477, 10, -3 }, { -27285, 10, -4 }, { -10531, 10, -4 }, { -3822, 10, -4 }, { -14403, 10, -4 }, { 34332, 10, -4 }, { -27905, 10, -4 }, { 48426, 10, -4 }, { -2714, 10, -4 }, { -6639, 10, -4 }, { -216, 10, -2 }, { -26931, 10, -4 }, { -37075, 10, -4 }, { -31125, 10, -4 }, { -43327, 10, -4 } }, z { { 35231, 10, -4 }, { -21609, 10, -4 }, { 1473, 10, -3 }, { 16318, 10, -4 }, { -1463, 10, -4 }, { 5239, 10, -4 }, { -8034, 10, -4 }, { 12923, 10, -4 }, { 16725, 10, -4 }, { -6654, 10, -4 }, { 3261, 10, -4 }, { 14861, 10, -4 }, { -5744, 10, -4 }, { -929, 10, -3 }, { 22955, 10, -4 }, { -184, 10, -3 }, { 4174, 10, -4 }, { 581, 10, -4 }, { -10093, 10, -4 }, { -15108, 10, -4 }, { -5451, 10, -4 }, { -16401, 10, -4 }, { 699, 10, -3 }, { -13877, 10, -4 }, { -3469, 10, -4 }, { -9892, 10, -4 }, { -7689, 10, -4 }, { -17374, 10, -4 }, { 18502, 10, -4 }, { 24178, 10, -4 }, { -16939, 10, -4 }, { 3, 10, -3 }, { 13474, 10, -4 }, { 25044, 10, -4 }, { 24943, 10, -4 }, { 16452, 10, -4 }, { 7505, 10, -4 }, { -17578, 10, -4 }, { -3384, 10, -4 }, { 11268, 10, -4 }, { -4216, 10, -4 }, { -23704, 10, -4 }, { 2149, 10, -4 }, { -9262, 10, -4 }, { -25278, 10, -4 }, { -19362, 10, -4 }, { -16131, 10, -4 }, { -21594, 10, -4 }, { 39034, 10, -4 }, { -2415, 10, -4 }, { -2943, 10, -4 }, { -20085, 10, -4 }, { -8877, 10, -4 }, { 2573, 10, -4 }, { -15937, 10, -4 }, { -27753, 10, -4 }, { -15802, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699365, 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 { 50752, 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 { "10930396 42 18191838259805500210", "11045515 52 18336270024671098092", "11115154 58 18271524200618096057", "11578080 2 17389131093304872837", "11763715 3 17345496846013647922", "11961588 58 16081377400925779342", "12788726 201 18048032969644553515", "13004483 165 18130217147821977302", "13009979 54 17775294841688914497", "131258 43 17987818387965770654", "13149001 5 18113904904696748242", "13590594 115 18339371751527114233", "13911987 19 18189919602993060174", "14068700 675 17172054272531945930", "14955137 171 18343860013509136127", "15219462 58 17762376834198473513", "15775530 1 17754194281196090090", "17492 54 16515691013288577774", "17909252 39 18271810193467281449", "1813 80 18272360954240382126", "18915476 22 18049740799134207314", "20600515 1 18188755202830135600", "20642791 239 17096111142066607726", "20775438 99 18050271867530514815", "21033648 29 16987410072422890403", "21120745 212 18127419938748760476", "22149856 69 17458630065127222899", "22393880 68 17895463822132863935", "23419403 2 17899444117900459659", "23559900 14 18271511075419351999", "3380486 77 17775017807307812271", "497634 4 16845015581616807190", "56616090 284 18261398776378616398", "57527295 17 18196396876893319549", "70251023 43 18411415125233643359", "7399639 24 17986936489641607350", "7471813 234 18273216399888063365", "9981440 41 17476627054562638088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53781, 10, -2 }, { 909, 10, -2 }, { 417, 10, -2 }, { 226, 10, -2 }, { 5, 10, 0 }, { 395, 10, -2 }, { -139, 10, -2 }, { -912, 10, -2 }, { 661, 10, -2 }, { -487, 10, -2 }, { -32, 10, -2 }, { 28, 10, -2 }, { -95, 10, -2 }, { 89, 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 { 1148378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 2, 7, 5, 14, 4, 10, 16, 11, 15, 12, 8, 3, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 0.57", "15 0.28", "16 0.06", "17 0.57", "2 -0.57", "20 -0.15", "23 0.62", "24 -0.15", "25 -0.14", "26 0.3", "3 -0.57", "4 -0.57", "42 0.15", "47 0.37", "48 0.15", "49 0.4", "5 -0.66", "50 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { 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 { 88, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 16 18 19 21 22 rings", "6 6 13 20 23 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }