PC-Compound ::= { id { id cid 2189551 }, 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 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 20, 21, 20, 7, 7, 8, 10, 14, 18, 9, 12, 11, 13, 11, 15, 23, 16, 24, 17, 25, 19, 18, 26, 17, 27, 28, 20, 29, 30, 31, 22, 32, 33, 34, 35, 36 }, order { double, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 26, right 18, rtop 7, rbottom 20, parity same, 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 }, conformers { { x { { -14571, 10, -4 }, { 37557, 10, -4 }, { 39658, 10, -4 }, { 8303, 10, -4 }, { 8862, 10, -4 }, { -12445, 10, -4 }, { 11231, 10, -4 }, { -25713, 10, -4 }, { -25555, 10, -4 }, { -4314, 10, -4 }, { -12042, 10, -4 }, { -37898, 10, -4 }, { -37722, 10, -4 }, { -809, 10, -3 }, { 972, 10, -3 }, { -49836, 10, -4 }, { -49775, 10, -4 }, { 18021, 10, -4 }, { 4609, 10, -4 }, { 32834, 10, -4 }, { 51799, 10, -4 }, { 55368, 10, -4 }, { -8378, 10, -4 }, { -38196, 10, -4 }, { -37776, 10, -4 }, { 13959, 10, -4 }, { -59291, 10, -4 }, { -5915, 10, -3 }, { 13374, 10, -4 }, { 5303, 10, -4 }, { 4338, 10, -4 }, { 56283, 10, -4 }, { 55541, 10, -4 }, { 66205, 10, -4 }, { 50798, 10, -4 }, { 5153, 10, -3 } }, y { { 24639, 10, -4 }, { 1438, 10, -4 }, { -9954, 10, -4 }, { -4821, 10, -4 }, { -24018, 10, -4 }, { 7972, 10, -4 }, { -11955, 10, -4 }, { 3705, 10, -4 }, { -8538, 10, -4 }, { -1559, 10, -4 }, { -11689, 10, -4 }, { 9477, 10, -4 }, { -15105, 10, -4 }, { 19819, 10, -4 }, { -594, 10, -4 }, { 2781, 10, -4 }, { -9347, 10, -4 }, { -5634, 10, -4 }, { 25778, 10, -4 }, { -5124, 10, -4 }, { 2618, 10, -4 }, { 1011, 10, -3 }, { -20475, 10, -4 }, { 18978, 10, -4 }, { -246, 10, -2 }, { 4144, 10, -4 }, { 7165, 10, -4 }, { -14396, 10, -4 }, { 2178, 10, -3 }, { 25086, 10, -4 }, { 36515, 10, -4 }, { -7377, 10, -4 }, { 8094, 10, -4 }, { 11198, 10, -4 }, { 20061, 10, -4 }, { 4847, 10, -4 } }, z { { -15145, 10, -4 }, { 7794, 10, -4 }, { -12083, 10, -4 }, { -23317, 10, -4 }, { -12533, 10, -4 }, { 301, 10, -4 }, { -13675, 10, -4 }, { 1735, 10, -4 }, { 8563, 10, -4 }, { 6168, 10, -4 }, { 11266, 10, -4 }, { -2341, 10, -4 }, { 11365, 10, -4 }, { -5964, 10, -4 }, { 6633, 10, -4 }, { 546, 10, -4 }, { 7309, 10, -4 }, { -2775, 10, -4 }, { -655, 10, -4 }, { -3164, 10, -4 }, { 8656, 10, -4 }, { 21317, 10, -4 }, { 16417, 10, -4 }, { -7575, 10, -4 }, { 16649, 10, -4 }, { 15453, 10, -4 }, { -2546, 10, -4 }, { 9466, 10, -4 }, { -5766, 10, -4 }, { 10226, 10, -4 }, { -2887, 10, -4 }, { 8879, 10, -4 }, { -66, 10, -4 }, { 22296, 10, -4 }, { 21322, 10, -4 }, { 30118, 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 "002168EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723793, 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 { 3569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18340192086797404232", "10465860 250 18040435512027199073", "10906281 52 18263948616551567193", "11132069 177 18410858763021329040", "12035758 1 18336272318563215187", "12236239 1 16370722629969401512", "12403259 415 18272933783035198412", "13140716 1 18116167726118981001", "13583140 156 18265872715235472170", "14115302 16 17095818697326879547", "14790565 3 17613999591288574805", "15342168 16 17203041997821306960", "15375358 24 18413111641246527331", "16945 1 17460058213675264727", "17349148 13 16515974687372485330", "17980427 23 18040157339701049965", "192875 21 16009037176258749172", "200 152 17346882226296013299", "20344682 1 18343864407081117127", "204376 136 17346877879609891382", "20600515 1 18187373137877685845", "21033648 29 17987779862067362792", "21304303 282 17099987895095844109", "22079108 93 16702013227518898394", "22182313 1 18270676472784000820", "22224240 67 17846492673120706899", "23366157 5 17098912847454118341", "23402539 116 18333726935943785851", "23419403 2 17751061699522639557", "23557571 272 18264222334706188373", "23559900 14 18190750739056819110", "2637199 183 12103847851774699254", "2748010 2 18042410299984209457", "296302 2 16917073248173060195", "345986 75 14996821270329133876", "4340502 62 17203333350742717551", "474 4 15625354957785157186", "5104073 3 18270402663754104514", "621550 34 18131072593485086142", "6913067 236 18411972568268799558", "7364860 26 18194697079752287273", "7495541 125 17314531394756817147", "81228 2 18045808705172547529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41344, 10, -2 }, { 1015, 10, -2 }, { 206, 10, -2 }, { 157, 10, -2 }, { 52, 10, -1 }, { 109, 10, -2 }, { -35, 10, -2 }, { -97, 10, -2 }, { 481, 10, -2 }, { -82, 10, -2 }, { -53, 10, -2 }, { 17, 10, -1 }, { -27, 10, -2 }, { 166, 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 { 887824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 25, 24, 21, 11, 23, 13, 20, 18, 6, 9, 19, 15, 17, 22, 2, 26, 4, 14, 5, 8, 12, 10, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.57", "10 -0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.52", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.22", "19 0.06", "2 -0.43", "20 0.71", "21 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 0.29", "7 0.84", "8 -0.15" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "5 6 8 9 10 11 rings", "6 8 9 12 13 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }