PC-Compounds ::= { { id { id cid 9924495 }, 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 { 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 7, 7, 9, 11, 12, 25, 27, 7, 8, 10, 8, 9, 12, 28, 29, 13, 14, 15, 16, 17, 18, 27, 19, 30, 20, 31, 21, 32, 24, 33, 22, 34, 22, 35, 23, 36, 23, 37, 38, 39, 26, 40, 26, 41, 42 }, order { double, single, single, single, single, double, triple, single, double, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 { { 10081, 10, -4 }, { -9972, 10, -4 }, { -28789, 10, -4 }, { 24969, 10, -4 }, { 11909, 10, -4 }, { -8937, 10, -4 }, { 4009, 10, -4 }, { 5431, 10, -4 }, { -15892, 10, -4 }, { 26613, 10, -4 }, { -18116, 10, -4 }, { -16232, 10, -4 }, { 34825, 10, -4 }, { 32272, 10, -4 }, { -3125, 10, -3 }, { -12707, 10, -4 }, { -10127, 10, -4 }, { 48694, 10, -4 }, { 46142, 10, -4 }, { -39084, 10, -4 }, { -2054, 10, -3 }, { 54352, 10, -4 }, { -33729, 10, -4 }, { -17395, 10, -4 }, { -35546, 10, -4 }, { -30353, 10, -4 }, { 29373, 10, -4 }, { 11066, 10, -4 }, { -26603, 10, -4 }, { 26027, 10, -4 }, { -35704, 10, -4 }, { -2736, 10, -4 }, { -111, 10, -4 }, { 55246, 10, -4 }, { 50548, 10, -4 }, { -49328, 10, -4 }, { -16423, 10, -4 }, { 65151, 10, -4 }, { -39832, 10, -4 }, { -12992, 10, -4 }, { -45608, 10, -4 }, { -36209, 10, -4 } }, y { { 22771, 10, -4 }, { 11031, 10, -4 }, { -25884, 10, -4 }, { 454, 10, -4 }, { -604, 10, -4 }, { -13047, 10, -4 }, { 12235, 10, -4 }, { -12319, 10, -4 }, { -1582, 10, -4 }, { -437, 10, -4 }, { 22993, 10, -4 }, { -25846, 10, -4 }, { -36, 10, -4 }, { -696, 10, -4 }, { 22773, 10, -4 }, { 34554, 10, -4 }, { -36852, 10, -4 }, { 105, 10, -4 }, { -556, 10, -4 }, { 34274, 10, -4 }, { 46054, 10, -4 }, { -156, 10, -4 }, { 45913, 10, -4 }, { -48686, 10, -4 }, { -37561, 10, -4 }, { -4913, 10, -3 }, { 236, 10, -4 }, { -21598, 10, -4 }, { -1774, 10, -4 }, { -998, 10, -4 }, { 14068, 10, -4 }, { 34982, 10, -4 }, { -36597, 10, -4 }, { 416, 10, -4 }, { -755, 10, -4 }, { 34195, 10, -4 }, { 5508, 10, -3 }, { -46, 10, -4 }, { 54865, 10, -4 }, { -57533, 10, -4 }, { -37381, 10, -4 }, { -5824, 10, -3 } }, z { { -5336, 10, -4 }, { -1385, 10, -4 }, { -5524, 10, -4 }, { 3059, 10, -3 }, { -3569, 10, -4 }, { -1507, 10, -4 }, { -3332, 10, -4 }, { -2782, 10, -4 }, { -744, 10, -4 }, { -4633, 10, -4 }, { -387, 10, -4 }, { -538, 10, -4 }, { 6634, 10, -4 }, { -1738, 10, -3 }, { -4933, 10, -4 }, { 5118, 10, -4 }, { 524, 10, -3 }, { 5156, 10, -4 }, { -1886, 10, -3 }, { -3963, 10, -4 }, { 609, 10, -3 }, { -7592, 10, -4 }, { 1549, 10, -4 }, { 5944, 10, -4 }, { -4662, 10, -4 }, { 921, 10, -4 }, { 19884, 10, -4 }, { -3196, 10, -4 }, { 938, 10, -4 }, { -26279, 10, -4 }, { -9648, 10, -4 }, { 9368, 10, -4 }, { 9388, 10, -4 }, { 13831, 10, -4 }, { -28784, 10, -4 }, { -7572, 10, -4 }, { 10512, 10, -4 }, { -8744, 10, -4 }, { 2319, 10, -4 }, { 10444, 10, -4 }, { -8715, 10, -4 }, { 1376, 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 "00976F8F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995886, 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 { 35524, 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 { "10074138 170 18194652965662811632", "10411042 1 18123193677591433686", "10815517 723 18200606890648736547", "1100329 8 18337954610187732965", "11056379 131 18338812186044202534", "11582403 64 16479874392175279290", "12160290 23 18187077352138282747", "12549972 3 17845919755123178962", "12553582 1 18191589859280665483", "12788726 201 18261110815568486771", "13052359 8 18409730634174191989", "13140716 1 18266461103647236467", "13757389 114 18264510415728268492", "138480 1 16680913234251335479", "13955234 65 17402059894391371633", "14790565 3 18050010995331619892", "14866123 147 18410292480221473411", "15219462 58 18054471882321888002", "15230672 131 15669853627433377589", "15664445 248 17402336365409402800", "15842332 3 17822284674610184962", "15927050 60 18195809561617386222", "1813 80 17982180220502381422", "19301676 85 17261904060857896590", "19319366 153 17909824337002099981", "19427546 20 18336280032388094172", "20505436 4 17750530485662485072", "20600515 1 17902474363309241421", "21033648 29 18199183988667722008", "21120745 212 18121521277603496332", "23559900 14 17691124159808161767", "23569917 315 18121780535010036999", "23929065 36 18340753936468810498", "3091708 16 8984952286499987197", "3178227 256 17546745750118060115", "4409770 3 18407762538894820303", "59755656 520 18266176119998815188", "621550 5 17701562803179747874", "6442390 28 18196095430197512032", "6673363 416 17834135396215016092", "6679774 75 17610066667754357162", "77188 2 17907020921415680591", "7808743 9 18410856521708491520", "79837 15 18339083675016000507", "84936 182 17552349973738315185", "9658208 31 18271527477150264840", "9841814 1 17686046606230715395", "9981440 41 18120660123965611649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53483, 10, -2 }, { 848, 10, -2 }, { 726, 10, -2 }, { 144, 10, -2 }, { 937, 10, -2 }, { 531, 10, -2 }, { -78, 10, -2 }, { -383, 10, -2 }, { 155, 10, -2 }, { -1492, 10, -2 }, { -87, 10, -2 }, { 216, 10, -2 }, { -16, 10, -2 }, { -25, 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 { 1191333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2805, 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 { 1, 16, 17, 5, 24, 14, 8, 11, 18, 20, 4, 6, 22, 19, 2, 3, 15, 21, 9, 10, 23, 13, 12, 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 { "42", "1 -0.57", "10 0.03", "11 0.12", "12 0.34", "13 0.07", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.48", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "5 -0.01", "6 -0.03", "7 0.62", "8 -0.15", "9 -0.04" } }, { 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 { 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "6 10 13 14 18 19 22 rings", "6 11 15 16 20 21 23 rings", "6 2 5 6 7 8 9 rings", "6 3 12 17 24 25 26 rings" } } }, count { heavy-atom 27, 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 } } }