PC-Compounds ::= { { id { id cid 70271696 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 5, 13, 6, 14, 23, 51, 23, 7, 11, 24, 8, 12, 25, 9, 26, 27, 10, 28, 29, 16, 30, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 15, 19, 40, 41, 42, 43, 44, 45, 46, 20, 47, 20, 48, 21, 22, 49, 23, 50 }, order { 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, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 12, below 25, parity any, type tetrahedral }, planar { left 21, ltop 20, lbottom 49, right 22, rtop 50, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { 4276, 10, -4 }, { -27473, 10, -4 }, { 52356, 10, -4 }, { 36286, 10, -4 }, { 179, 10, -2 }, { -38206, 10, -4 }, { 18924, 10, -4 }, { -48459, 10, -4 }, { 12832, 10, -4 }, { -42368, 10, -4 }, { 2362, 10, -3 }, { -44494, 10, -4 }, { 1059, 10, -4 }, { -15002, 10, -4 }, { -11726, 10, -4 }, { 13548, 10, -4 }, { -52768, 10, -4 }, { 10566, 10, -4 }, { -5495, 10, -4 }, { 7288, 10, -4 }, { 17189, 10, -4 }, { 30559, 10, -4 }, { 3959, 10, -3 }, { 24284, 10, -4 }, { -35244, 10, -4 }, { 29412, 10, -4 }, { 13553, 10, -4 }, { -52353, 10, -4 }, { -56947, 10, -4 }, { 2319, 10, -4 }, { 18112, 10, -4 }, { -38081, 10, -4 }, { -34241, 10, -4 }, { 34062, 10, -4 }, { 2309, 10, -3 }, { 17842, 10, -4 }, { -37102, 10, -4 }, { -52885, 10, -4 }, { -48097, 10, -4 }, { -18487, 10, -4 }, { 23925, 10, -4 }, { 8038, 10, -4 }, { 9178, 10, -4 }, { -57033, 10, -4 }, { -60924, 10, -4 }, { -48215, 10, -4 }, { 20174, 10, -4 }, { -818, 10, -3 }, { 13203, 10, -4 }, { 35193, 10, -4 }, { 58791, 10, -4 } }, y { { 21992, 10, -4 }, { -5431, 10, -4 }, { -28253, 10, -4 }, { -4403, 10, -3 }, { 26102, 10, -4 }, { 1405, 10, -4 }, { 3966, 10, -3 }, { -8687, 10, -4 }, { 39315, 10, -4 }, { -18238, 10, -4 }, { 26701, 10, -4 }, { 11096, 10, -4 }, { 10208, 10, -4 }, { -3637, 10, -4 }, { 8362, 10, -4 }, { 52946, 10, -4 }, { -27908, 10, -4 }, { 55, 10, -4 }, { -1379, 10, -3 }, { -11944, 10, -4 }, { -22543, 10, -4 }, { -20891, 10, -4 }, { -32489, 10, -4 }, { 19535, 10, -4 }, { 7098, 10, -4 }, { 4282, 10, -3 }, { 472, 10, -2 }, { -14627, 10, -4 }, { -3363, 10, -4 }, { 36273, 10, -4 }, { 31952, 10, -4 }, { -12521, 10, -4 }, { -24033, 10, -4 }, { 29974, 10, -4 }, { 1687, 10, -3 }, { 33582, 10, -4 }, { 18395, 10, -4 }, { 1651, 10, -3 }, { 5794, 10, -4 }, { 16842, 10, -4 }, { 56294, 10, -4 }, { 60449, 10, -4 }, { 52474, 10, -4 }, { -34007, 10, -4 }, { -22528, 10, -4 }, { -3464, 10, -3 }, { 941, 10, -4 }, { -23097, 10, -4 }, { -32479, 10, -4 }, { -11231, 10, -4 }, { -3561, 10, -3 } }, z { { 11626, 10, -4 }, { -11278, 10, -4 }, { -1793, 10, -4 }, { -5425, 10, -4 }, { 1086, 10, -3 }, { -4822, 10, -4 }, { 3798, 10, -4 }, { 449, 10, -4 }, { -10246, 10, -4 }, { 10751, 10, -4 }, { 24958, 10, -4 }, { -14743, 10, -4 }, { 5447, 10, -4 }, { -6131, 10, -4 }, { 182, 10, -4 }, { -1695, 10, -3 }, { 16191, 10, -4 }, { 4399, 10, -4 }, { -7179, 10, -4 }, { -1913, 10, -4 }, { -2992, 10, -4 }, { -1899, 10, -4 }, { -329, 10, -3 }, { 4862, 10, -4 }, { 4046, 10, -4 }, { 3249, 10, -4 }, { 9697, 10, -4 }, { -7919, 10, -4 }, { 4911, 10, -4 }, { -9805, 10, -4 }, { -16414, 10, -4 }, { 19063, 10, -4 }, { 6237, 10, -4 }, { 2489, 10, -3 }, { 29755, 10, -4 }, { 31227, 10, -4 }, { -1821, 10, -3 }, { -10266, 10, -4 }, { -23627, 10, -4 }, { 656, 10, -4 }, { -17923, 10, -4 }, { -11191, 10, -4 }, { -26973, 10, -4 }, { 8164, 10, -4 }, { 21129, 10, -4 }, { 23522, 10, -4 }, { 9349, 10, -4 }, { -12131, 10, -4 }, { -4937, 10, -4 }, { -233, 10, -4 }, { -2629, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043042D000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635858, 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 { 40653, 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 { "10670039 82 18197791995180075758", "11045515 52 18266737970266340132", "11049842 53 17835234928752917352", "11488393 25 18189632694275512712", "12403259 118 17754427356714414577", "12788726 201 17544464268001864915", "12839892 36 17761487397963820579", "13140716 1 17912636105913515122", "13540713 4 18261946436659349087", "15042514 8 17695353576980318402", "18785283 64 18191868031585020994", "20101258 96 18267595606209932512", "20600515 1 18124615088722996391", "20739085 24 18200887183491303218", "21029758 27 18271241599790053366", "21049683 271 18411984654907994940", "21304303 282 17180515988979376278", "21641784 216 18122922936423084068", "23175994 123 18270117899260017639", "23366157 5 18264476450662478959", "23559900 14 18260264157988395231", "4409770 3 17473539149228293845", "458136 41 18051982707843827657", "5047190 48 17543355307193018579", "59554788 248 17683217511594359797", "6442390 28 17547300359418812363", "81228 2 17553490180423332905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 923, 10, -2 }, { 67, 10, -1 }, { 158, 10, -2 }, { 1265, 10, -2 }, { 81, 10, -2 }, { -63, 10, -2 }, { -61, 10, -1 }, { -146, 10, -2 }, { -1249, 10, -2 }, { 215, 10, -2 }, { 2, 10, -2 }, { 139, 10, -2 }, { 245, 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 { 900127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 46, 100, 112, 101, 26, 116, 94, 5, 51, 52, 88, 103, 113, 117, 75, 12, 109, 118, 33, 20, 36, 84, 58, 89, 98, 102, 6, 96, 57, 104, 70, 45, 77, 90, 23, 27, 4, 110, 30, 16, 55, 34, 72, 119, 13, 111, 115, 62, 97, 44, 14, 38, 18, 7, 59, 105, 83, 35, 11, 67, 95, 8, 76, 78, 48, 22, 120, 2, 28, 24, 40, 25, 1, 49, 81, 19, 85, 61, 15, 42, 107, 66, 37, 86, 74, 47, 53, 69, 80, 9, 79, 108, 93, 50, 10, 91, 73, 99, 56, 32, 60, 54, 43, 29, 87, 17, 41, 121, 64, 21, 71, 92, 68, 31, 39, 114, 106, 63, 65, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "13 0.08", "14 0.08", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.03", "21 -0.18", "22 -0.14", "23 0.71", "3 -0.65", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.28", "50 0.15", "51 0.5", "6 0.28" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "6 13 14 15 18 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }