PC-Compounds ::= { { id { id cid 2895 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 20, 21, 3, 4, 6, 8, 12, 9, 13, 6, 7, 22, 23, 24, 25, 26, 10, 14, 11, 15, 11, 27, 28, 16, 29, 17, 30, 18, 31, 19, 32, 18, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -29706, 10, -4 }, { 1776, 10, -4 }, { 15583, 10, -4 }, { -2189, 10, -4 }, { -22013, 10, -4 }, { -7721, 10, -4 }, { -31334, 10, -4 }, { 22286, 10, -4 }, { 618, 10, -4 }, { 1615, 10, -3 }, { 6971, 10, -4 }, { 22251, 10, -4 }, { -8575, 10, -4 }, { 35374, 10, -4 }, { -3417, 10, -4 }, { 35281, 10, -4 }, { -12361, 10, -4 }, { 41829, 10, -4 }, { -9816, 10, -4 }, { -38326, 10, -4 }, { -3266, 10, -3 }, { -23223, 10, -4 }, { -25456, 10, -4 }, { -5016, 10, -4 }, { -41696, 10, -4 }, { -2897, 10, -3 }, { 1984, 10, -3 }, { 3921, 10, -4 }, { 17355, 10, -4 }, { -10386, 10, -4 }, { 40738, 10, -4 }, { -1554, 10, -4 }, { 40291, 10, -4 }, { -17235, 10, -4 }, { 51963, 10, -4 }, { -12779, 10, -4 }, { -35944, 10, -4 }, { -48954, 10, -4 }, { -36686, 10, -4 }, { -42391, 10, -4 }, { -24917, 10, -4 }, { -32817, 10, -4 } }, y { { -21775, 10, -4 }, { -1813, 10, -4 }, { -663, 10, -3 }, { 1232, 10, -3 }, { -7192, 10, -4 }, { -10785, 10, -4 }, { -18627, 10, -4 }, { -4014, 10, -4 }, { 19091, 10, -4 }, { 2973, 10, -4 }, { 1276, 10, -3 }, { -13659, 10, -4 }, { 19209, 10, -4 }, { -8873, 10, -4 }, { 32496, 10, -4 }, { -18266, 10, -4 }, { 32543, 10, -4 }, { -15905, 10, -4 }, { 39177, 10, -4 }, { -32976, 10, -4 }, { -10055, 10, -4 }, { -5769, 10, -4 }, { 2018, 10, -4 }, { -21243, 10, -4 }, { -15845, 10, -4 }, { -27466, 10, -4 }, { -128, 10, -4 }, { 16841, 10, -4 }, { -15585, 10, -4 }, { 14421, 10, -4 }, { -7174, 10, -4 }, { 37933, 10, -4 }, { -23694, 10, -4 }, { 37747, 10, -4 }, { -19517, 10, -4 }, { 49556, 10, -4 }, { -41861, 10, -4 }, { -3066, 10, -3 }, { -35715, 10, -4 }, { -5605, 10, -4 }, { -2369, 10, -4 }, { -12842, 10, -4 } }, z { { 5901, 10, -4 }, { -6414, 10, -4 }, { -4118, 10, -4 }, { -4487, 10, -4 }, { -12235, 10, -4 }, { -9669, 10, -4 }, { -8248, 10, -4 }, { 7986, 10, -4 }, { 7536, 10, -4 }, { 19413, 10, -4 }, { 19223, 10, -4 }, { -14329, 10, -4 }, { -14971, 10, -4 }, { 9695, 10, -4 }, { 8885, 10, -4 }, { -12504, 10, -4 }, { -13498, 10, -4 }, { -48, 10, -3 }, { -1557, 10, -4 }, { 9709, 10, -4 }, { 14159, 10, -4 }, { -23055, 10, -4 }, { -749, 10, -3 }, { -11051, 10, -4 }, { -10587, 10, -4 }, { -14321, 10, -4 }, { 29182, 10, -4 }, { 28852, 10, -4 }, { -23853, 10, -4 }, { -24569, 10, -4 }, { 19013, 10, -4 }, { 1813, 10, -3 }, { -20464, 10, -4 }, { -21689, 10, -4 }, { 1002, 10, -4 }, { -354, 10, -4 }, { 3756, 10, -4 }, { 836, 10, -3 }, { 20191, 10, -4 }, { 11776, 10, -4 }, { 13424, 10, -4 }, { 24768, 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 "00000B4F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 799558, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20311, 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 { "10764073 3 13753346066595804854", "11244481 83 17681556157945860995", "121448 382 17836633133116006468", "12714826 92 18270967830227303878", "12716301 132 18052513505297550976", "12788726 201 18115600248436540419", "13140716 1 18410857659404702989", "13681431 1 18191585461381230405", "14955137 171 17836375113308873728", "16945 1 18195240018893699740", "17357779 13 18129074802279552045", "17980427 26 13645930553398403484", "1813 80 18339935907880581159", "20600515 1 17825354540549064445", "20645476 183 17833263121750681980", "20739085 24 18127124410428067488", "21330990 113 17913509955638166057", "21452121 99 18049705339921160704", "22182313 1 17703208643633057738", "23419403 2 17917695899199715417", "23557571 272 18339910520945839076", "23559900 14 17270020707591785310", "2748010 2 17627185157876512736", "3380486 145 17844782941050023126", "35225 105 18046624508482590257", "3759504 43 17835525916638524852", "4409770 3 18195807371199194383", "4921388 177 18122345684012353494", "576247 118 18409727399937236831", "59554788 281 17404839476929010642", "6992083 37 17774719865627143543", "81228 2 18266451023443493077", "9981440 41 17268871764673430458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42719, 10, -2 }, { 585, 10, -2 }, { 431, 10, -2 }, { 183, 10, -2 }, { 231, 10, -2 }, { 302, 10, -2 }, { 32, 10, -2 }, { -714, 10, -2 }, { 54, 10, -2 }, { -446, 10, -2 }, { -2, 10, -2 }, { 5, 10, -2 }, { 16, 10, -2 }, { 164, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 922623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2327, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 10, 3, 4, 6, 9, 8, 12, 1, 2, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.81", "10 -0.18", "11 -0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.06", "20 0.27", "21 0.27", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.03", "5 0.14", "6 -0.29", "7 0.27", "8 0.03", "9 0.03" } }, { 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 { 3, 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 { "4", "1 1 cation", "6 3 8 12 14 16 18 rings", "6 4 9 13 15 17 19 rings", "7 2 3 4 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 1 } } }