PC-Compounds ::= { { id { id cid 1444 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity any, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity any, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 16, rbottom 41, parity any, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 14, rbottom 43, parity any, 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 { { 11182, 10, -4 }, { 4434, 10, -4 }, { 4149, 10, -4 }, { 31022, 10, -4 }, { 30227, 10, -4 }, { 17878, 10, -4 }, { 39758, 10, -4 }, { 19622, 10, -4 }, { -41367, 10, -4 }, { 33565, 10, -4 }, { 24161, 10, -4 }, { -38266, 10, -4 }, { 6322, 10, -4 }, { -29731, 10, -4 }, { -50292, 10, -4 }, { 7745, 10, -4 }, { 1303, 10, -3 }, { -5636, 10, -4 }, { -17203, 10, -4 }, { -642, 10, -3 }, { -7679, 10, -4 }, { -47426, 10, -4 }, { 925, 10, -4 }, { 35058, 10, -4 }, { 40331, 10, -4 }, { 24663, 10, -4 }, { 50177, 10, -4 }, { -501, 10, -2 }, { -44114, 10, -4 }, { 37754, 10, -4 }, { -35467, 10, -4 }, { -29734, 10, -4 }, { 29643, 10, -4 }, { 5787, 10, -4 }, { -32732, 10, -4 }, { -27853, 10, -4 }, { -52937, 10, -4 }, { -58982, 10, -4 }, { 7563, 10, -4 }, { 1455, 10, -3 }, { 7417, 10, -4 }, { -5959, 10, -4 }, { -17848, 10, -4 }, { -9521, 10, -4 }, { -13407, 10, -4 }, { -5121, 10, -4 }, { -1805, 10, -3 }, { -44905, 10, -4 }, { -39105, 10, -4 }, { -56219, 10, -4 }, { 989, 10, -3 } }, y { { 15178, 10, -4 }, { -11817, 10, -4 }, { -34208, 10, -4 }, { 12801, 10, -4 }, { 1437, 10, -4 }, { 15843, 10, -4 }, { 9131, 10, -4 }, { 13759, 10, -4 }, { 19691, 10, -4 }, { 9605, 10, -4 }, { -11464, 10, -4 }, { 4809, 10, -4 }, { 19748, 10, -4 }, { 2888, 10, -3 }, { -386, 10, -3 }, { -30395, 10, -4 }, { -17385, 10, -4 }, { 22339, 10, -4 }, { 26254, 10, -4 }, { -29379, 10, -4 }, { -19443, 10, -4 }, { -18626, 10, -4 }, { -229, 10, -2 }, { 21824, 10, -4 }, { -824, 10, -4 }, { 4969, 10, -4 }, { 6428, 10, -4 }, { 22395, 10, -4 }, { 2153, 10, -3 }, { 7435, 10, -4 }, { 2947, 10, -4 }, { 1891, 10, -4 }, { -165, 10, -2 }, { 21097, 10, -4 }, { 39291, 10, -4 }, { 27921, 10, -4 }, { -2229, 10, -4 }, { -966, 10, -4 }, { -37584, 10, -4 }, { -34604, 10, -4 }, { -12661, 10, -4 }, { 21147, 10, -4 }, { 27715, 10, -4 }, { -39345, 10, -4 }, { -26418, 10, -4 }, { -9375, 10, -4 }, { -19187, 10, -4 }, { -20621, 10, -4 }, { -21982, 10, -4 }, { -24614, 10, -4 }, { -14034, 10, -4 } }, z { { 20493, 10, -4 }, { 22436, 10, -4 }, { 18776, 10, -4 }, { -9296, 10, -4 }, { -19439, 10, -4 }, { -2759, 10, -4 }, { 2365, 10, -4 }, { 11847, 10, -4 }, { -2128, 10, -4 }, { 14211, 10, -4 }, { -14682, 10, -4 }, { -255, 10, -4 }, { -8255, 10, -4 }, { 1734, 10, -4 }, { -4006, 10, -4 }, { -13969, 10, -4 }, { -1927, 10, -3 }, { -584, 10, -4 }, { -6137, 10, -4 }, { -8143, 10, -4 }, { 3446, 10, -4 }, { -1789, 10, -4 }, { 15403, 10, -4 }, { -14046, 10, -4 }, { -23106, 10, -4 }, { -28229, 10, -4 }, { 1253, 10, -4 }, { 3936, 10, -4 }, { -12594, 10, -4 }, { 23888, 10, -4 }, { 10184, 10, -4 }, { -6484, 10, -4 }, { -6735, 10, -4 }, { -19026, 10, -4 }, { 36, 10, -4 }, { 12501, 10, -4 }, { -14518, 10, -4 }, { 2017, 10, -4 }, { -22253, 10, -4 }, { -6475, 10, -4 }, { -27289, 10, -4 }, { 1012, 10, -3 }, { -16897, 10, -4 }, { -4769, 10, -4 }, { -16067, 10, -4 }, { -1, 10, -4 }, { 6943, 10, -4 }, { 8674, 10, -4 }, { -8054, 10, -4 }, { -4362, 10, -4 }, { 30281, 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 "000005A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191804, 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 { 40659, 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 { "11578080 2 17127040588576361720", "13402501 40 18343026626834664047", "14178342 30 18340202973469308853", "14251745 187 18338249184224099701", "14251757 17 17918002658880843559", "14251764 3 18059289976069804305", "15664445 248 17824840952539504997", "17093844 170 18412266129352150597", "20567600 347 18334577893292042457", "20691752 17 17677624063878348909", "20905425 154 18339358548622715407", "21857420 4 14897442216837614023", "238 59 18048058292935449024", "238918 7 18201997771934843638", "3052486 1 18260267460090102741", "3323516 105 18059580143991958181", "35225 105 17750787938391490431", "57091435 65 18117833309582349915", "59755656 215 18341895186778777285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 761, 10, -2 }, { 43, 10, -1 }, { 193, 10, -2 }, { 864, 10, -2 }, { 193, 10, -2 }, { 6, 10, -1 }, { -24, 10, -1 }, { -114, 10, -2 }, { 165, 10, -2 }, { 9, 10, -2 }, { -174, 10, -2 }, { 103, 10, -2 }, { 75, 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 { 905127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 75, 126, 121, 145, 14, 146, 76, 21, 11, 72, 35, 13, 92, 135, 37, 116, 151, 152, 158, 111, 3, 18, 129, 2, 89, 134, 30, 78, 112, 115, 28, 25, 117, 119, 65, 109, 24, 165, 157, 110, 44, 40, 71, 70, 156, 144, 155, 100, 79, 104, 16, 68, 73, 57, 163, 55, 48, 5, 108, 32, 61, 153, 63, 120, 105, 136, 95, 67, 93, 64, 166, 148, 97, 22, 34, 17, 66, 140, 133, 52, 4, 15, 125, 69, 122, 99, 154, 26, 43, 132, 39, 82, 50, 127, 47, 91, 80, 10, 139, 83, 46, 159, 51, 7, 161, 54, 114, 42, 6, 81, 164, 45, 167, 98, 101, 86, 106, 20, 160, 87, 9, 162, 49, 56, 19, 36, 102, 38, 33, 96, 62, 138, 60, 131, 41, 150, 141, 123, 149, 23, 77, 90, 12, 128, 147, 130, 107, 118, 113, 53, 143, 29, 142, 103, 137, 124, 59, 85, 8, 94, 31, 27, 74, 58, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 3 } } }