PC-Compounds ::= { { id { id cid 68994053 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21 }, aid2 { 10, 17, 18, 5, 7, 25, 6, 10, 22, 8, 23, 24, 9, 26, 27, 14, 28, 29, 11, 13, 15, 12, 16, 17, 19, 18, 30, 31, 32, 33, 34, 35, 36, 20, 37, 18, 21, 38, 21, 39, 40 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 22, parity any, 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 }, conformers { { x { { 28428, 10, -4 }, { -45879, 10, -4 }, { -32773, 10, -4 }, { 16468, 10, -4 }, { 30096, 10, -4 }, { 40214, 10, -4 }, { 6779, 10, -4 }, { 40504, 10, -4 }, { -7328, 10, -4 }, { 33166, 10, -4 }, { -14359, 10, -4 }, { -27536, 10, -4 }, { -13345, 10, -4 }, { 50384, 10, -4 }, { 42261, 10, -4 }, { -8217, 10, -4 }, { -34443, 10, -4 }, { -27125, 10, -4 }, { -34334, 10, -4 }, { -14962, 10, -4 }, { -28001, 10, -4 }, { 30916, 10, -4 }, { 50252, 10, -4 }, { 38037, 10, -4 }, { 15332, 10, -4 }, { 8485, 10, -4 }, { 8128, 10, -4 }, { 43362, 10, -4 }, { 30577, 10, -4 }, { -8279, 10, -4 }, { 60528, 10, -4 }, { 5049, 10, -3 }, { 47657, 10, -4 }, { 5182, 10, -3 }, { 4409, 10, -3 }, { 37512, 10, -4 }, { 1941, 10, -4 }, { -44522, 10, -4 }, { -9985, 10, -4 }, { -33218, 10, -4 } }, y { { 18326, 10, -4 }, { -998, 10, -3 }, { -30819, 10, -4 }, { -6511, 10, -4 }, { -4894, 10, -4 }, { -12371, 10, -4 }, { -442, 10, -3 }, { -7823, 10, -4 }, { -5961, 10, -4 }, { 10028, 10, -4 }, { 5823, 10, -4 }, { 4727, 10, -4 }, { -17941, 10, -4 }, { -16051, 10, -4 }, { 14405, 10, -4 }, { 18438, 10, -4 }, { -8266, 10, -4 }, { -20005, 10, -4 }, { 15735, 10, -4 }, { 29456, 10, -4 }, { 28104, 10, -4 }, { -9152, 10, -4 }, { -11086, 10, -4 }, { -23126, 10, -4 }, { -15974, 10, -4 }, { -11935, 10, -4 }, { 515, 10, -3 }, { 2732, 10, -4 }, { -8801, 10, -4 }, { -26622, 10, -4 }, { -15078, 10, -4 }, { -12643, 10, -4 }, { -26653, 10, -4 }, { 9168, 10, -4 }, { 25163, 10, -4 }, { 12249, 10, -4 }, { 20159, 10, -4 }, { 14838, 10, -4 }, { 39097, 10, -4 }, { 3667, 10, -3 } }, z { { 91, 10, -4 }, { -6072, 10, -4 }, { 4129, 10, -4 }, { 2007, 10, -4 }, { 6942, 10, -4 }, { -1851, 10, -4 }, { 12612, 10, -4 }, { -16493, 10, -4 }, { 7613, 10, -4 }, { 7859, 10, -4 }, { 1954, 10, -4 }, { -2805, 10, -4 }, { 8332, 10, -4 }, { -2463, 10, -3 }, { 19075, 10, -4 }, { 1121, 10, -4 }, { -216, 10, -3 }, { 3581, 10, -4 }, { -8182, 10, -4 }, { -4238, 10, -4 }, { -8884, 10, -4 }, { 17031, 10, -4 }, { 2401, 10, -4 }, { -146, 10, -3 }, { -164, 10, -3 }, { 20464, 10, -4 }, { 1777, 10, -3 }, { -1713, 10, -3 }, { -21021, 10, -4 }, { 12426, 10, -4 }, { -20633, 10, -4 }, { -35031, 10, -4 }, { -2456, 10, -3 }, { 18322, 10, -4 }, { 18355, 10, -4 }, { 28677, 10, -4 }, { 451, 10, -3 }, { -1185, 10, -3 }, { -4784, 10, -4 }, { -13044, 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 "041CC40500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 411284, 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 { 40625, 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 { "10319926 262 18193244509117452256", "10498660 4 18261103050209521396", "10730089 88 18270128911154926318", "12173636 292 18118106001472292069", "14790565 3 18265045835390130245", "15475509 8 18341897381791778487", "15961568 22 18116991298788491332", "16752209 62 18187363207696824819", "18186145 218 18342738464456827384", "20510252 161 18410844452665332177", "20645477 70 17561081397991549134", "20693207 138 18201446861175270222", "21065201 7 18408038503291541666", "21524375 3 17680704813765237209", "22182313 1 18272930540329569824", "22393880 68 18339646646861444462", "22620623 9 18342454820759093479", "22943178 12 18272929427774771754", "23366157 5 17318163923050410947", "23402539 116 18118664729082471346", "23557571 272 18412820309145916200", "23559900 14 18411974733538718440", "2748010 2 17901646483458102139", "2838139 119 14346888917922917943", "46194498 28 18271254910536925036", "5281201 14 18272653441776873108", "6049 1 18272378568238684674", "6913067 236 17841690083787542994", "9709674 26 18412256255391128824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 968, 10, -2 }, { 308, 10, -2 }, { 154, 10, -2 }, { 754, 10, -2 }, { 58, 10, -2 }, { -48, 10, -2 }, { -213, 10, -2 }, { -351, 10, -2 }, { -274, 10, -2 }, { -19, 10, -2 }, { 26, 10, -1 }, { -18, 10, -2 }, { 275, 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 { 858757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 151, 150, 121, 92, 114, 35, 119, 183, 149, 173, 76, 177, 108, 16, 116, 89, 75, 58, 136, 102, 42, 49, 103, 37, 132, 10, 155, 122, 146, 23, 111, 87, 43, 100, 11, 18, 83, 94, 15, 50, 95, 17, 68, 84, 115, 106, 161, 142, 54, 96, 138, 56, 170, 72, 145, 78, 107, 158, 9, 12, 160, 154, 88, 180, 176, 20, 25, 159, 163, 31, 134, 6, 179, 85, 97, 168, 19, 126, 156, 55, 101, 38, 59, 3, 34, 133, 39, 91, 157, 147, 61, 67, 171, 14, 28, 70, 113, 182, 117, 131, 32, 184, 93, 52, 172, 166, 124, 144, 110, 8, 45, 148, 41, 60, 143, 125, 51, 13, 63, 128, 135, 65, 40, 174, 164, 29, 26, 22, 105, 81, 130, 167, 152, 90, 5, 33, 7, 24, 104, 109, 185, 30, 53, 74, 73, 175, 165, 69, 71, 80, 4, 62, 2, 169, 118, 98, 77, 129, 64, 46, 162, 181, 178, 82, 140, 141, 139, 27, 137, 21, 86, 120, 153, 48, 66, 79, 99, 44, 36, 112, 47, 57, 127, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.45", "11 0.03", "12 0.09", "13 -0.14", "15 0.06", "16 -0.15", "17 0.48", "18 0.56", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "25 0.36", "3 -0.57", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "5 0.33", "7 0.41", "9 -0.17" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 11 12 16 19 20 21 rings", "6 9 11 12 13 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }