PC-Compounds ::= { { id { id cid 458526 }, 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 }, element { o, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 3, 4, 8, 5, 17, 18, 6, 19, 20, 7, 21, 22, 7, 23, 24, 25, 26, 9, 10, 27, 28, 29, 30, 11, 12, 13, 14, 31, 15, 32, 16, 33, 16, 34, 35 }, order { 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, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 27, 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 }, conformers { { x { { -3816, 10, -4 }, { 17826, 10, -4 }, { 29014, 10, -4 }, { 14407, 10, -4 }, { 41457, 10, -4 }, { 26372, 10, -4 }, { 38507, 10, -4 }, { 616, 10, -3 }, { 9669, 10, -4 }, { -497, 10, -3 }, { -17588, 10, -4 }, { -21776, 10, -4 }, { -24536, 10, -4 }, { -33564, 10, -4 }, { -36324, 10, -4 }, { -40838, 10, -4 }, { 32027, 10, -4 }, { 26301, 10, -4 }, { 10943, 10, -4 }, { 6473, 10, -4 }, { 4506, 10, -3 }, { 49505, 10, -4 }, { 23721, 10, -4 }, { 28911, 10, -4 }, { 36573, 10, -4 }, { 47226, 10, -4 }, { 3272, 10, -4 }, { 15129, 10, -4 }, { 15538, 10, -4 }, { 521, 10, -4 }, { -16646, 10, -4 }, { -21109, 10, -4 }, { -37138, 10, -4 }, { -41984, 10, -4 }, { -50027, 10, -4 } }, y { { 10132, 10, -4 }, { 3781, 10, -4 }, { 6741, 10, -4 }, { -10509, 10, -4 }, { -1309, 10, -4 }, { -19123, 10, -4 }, { -16262, 10, -4 }, { 11899, 10, -4 }, { 26669, 10, -4 }, { 829, 10, -3 }, { 2188, 10, -4 }, { 5425, 10, -4 }, { -6439, 10, -4 }, { -279, 10, -4 }, { -12143, 10, -4 }, { -9062, 10, -4 }, { 17246, 10, -4 }, { 4635, 10, -4 }, { -13522, 10, -4 }, { -12994, 10, -4 }, { 19, 10, -2 }, { 717, 10, -4 }, { -29732, 10, -4 }, { -17172, 10, -4 }, { -19817, 10, -4 }, { -21747, 10, -4 }, { 9813, 10, -4 }, { 28873, 10, -4 }, { 3029, 10, -3 }, { 32717, 10, -4 }, { 12541, 10, -4 }, { -8975, 10, -4 }, { 2195, 10, -4 }, { -18992, 10, -4 }, { -13487, 10, -4 } }, z { { 19546, 10, -4 }, { 111, 10, -3 }, { -795, 10, -3 }, { 837, 10, -4 }, { -4165, 10, -4 }, { 4906, 10, -4 }, { -3866, 10, -4 }, { -2346, 10, -4 }, { -1121, 10, -4 }, { 7433, 10, -4 }, { 2296, 10, -4 }, { -10406, 10, -4 }, { 10459, 10, -4 }, { -15209, 10, -4 }, { 5655, 10, -4 }, { -7179, 10, -4 }, { -7383, 10, -4 }, { -18379, 10, -4 }, { -9139, 10, -4 }, { 7953, 10, -4 }, { 5692, 10, -4 }, { -11324, 10, -4 }, { 4177, 10, -4 }, { 15404, 10, -4 }, { -14062, 10, -4 }, { -137, 10, -4 }, { -12678, 10, -4 }, { 8129, 10, -4 }, { -9623, 10, -4 }, { -874, 10, -4 }, { -16773, 10, -4 }, { 20444, 10, -4 }, { -25163, 10, -4 }, { 11902, 10, -4 }, { -10911, 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 "0006FF1E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 337103, 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 { 20297, 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 { "10498660 4 15574978569089703087", "11046707 91 17632295653156209430", "11137873 295 18334860498177604163", "11543360 7 16805615792882911502", "11578080 2 17845634993753273241", "11806522 49 18342176691577548456", "12251169 10 13326850045708387237", "12553582 1 18341339919904799538", "12892183 10 13398626151927108958", "13296908 3 18408885109711326518", "13705890 14 18261108590933182284", "14289901 80 14476959008203736790", "14576447 43 18412824707345466582", "14787075 74 17488172889291040744", "15375462 189 17917713534340551211", "15502722 9 18191308384308930916", "15757776 16 18409729547800809846", "16945 1 18338516451285471369", "17834072 14 18261945276532765568", "1798214 20 18413102849021276175", "1813 80 17988658384257398356", "18186145 218 16950285083084256340", "19433438 38 17748825219777982086", "200 152 18413388722170994250", "20112054 13 9799402305018865382", "20201158 50 18259705605274343931", "20291156 8 18201720634859050062", "20361792 2 17846774122422390165", "20645477 70 18340201985641908215", "20671657 53 18411140233745504348", "20871999 31 18113613444110699229", "21713013 43 18113619006067402455", "22112679 90 17417273003213112801", "221490 88 18190186878121905442", "2255824 54 18127977605623622636", "22646028 28 18202001010260972374", "22802520 49 18113892793231812757", "231179 274 8574438629332579586", "232386 152 16773797043145529709", "23402539 116 18272655606498581542", "23526113 38 17603871113141659648", "23557571 272 16516824734683800665", "23559900 14 17968649424806038074", "27216 239 10807636896867596743", "2748010 2 17685791511111441408", "2871803 45 18333733490169413614", "298252 57 13406798826209545688", "3323516 105 18186802521402262491", "4028521 119 15936402330290191407", "449060 23 17917724456764171030", "4921388 177 16443074906472893875", "5262128 65 17095815394312354781", "90316 7 16200158664154941369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31842, 10, -2 }, { 762, 10, -2 }, { 196, 10, -2 }, { 124, 10, -2 }, { 9, 10, -2 }, { 52, 10, -2 }, { 16, 10, -2 }, { -387, 10, -2 }, { -223, 10, -2 }, { 128, 10, -2 }, { 16, 10, -2 }, { -86, 10, -2 }, { 14, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 661938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1818, 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 { 3, 43, 40, 11, 5, 13, 37, 41, 4, 24, 14, 48, 12, 49, 31, 34, 10, 42, 21, 20, 17, 26, 47, 22, 35, 28, 30, 38, 7, 9, 6, 33, 46, 39, 18, 23, 15, 32, 36, 29, 25, 44, 19, 45, 27, 2, 16, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.42", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.81", "3 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.27", "8 0.33" } }, { 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 { 42, 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 { "4", "1 1 acceptor", "1 2 cation", "6 11 12 13 14 15 16 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 16, 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 2 } } }