PC-Compounds ::= { { id { id cid 54765753 }, 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, 43, 44, 45 }, element { s, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 27, 14, 17, 16, 17, 7, 16, 34, 20, 26, 9, 10, 11, 12, 17, 11, 28, 12, 29, 30, 31, 14, 18, 19, 32, 33, 16, 20, 21, 22, 35, 23, 36, 25, 37, 24, 38, 24, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, 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, 43, 44, 45 }, conformers { { x { { -56957, 10, -4 }, { 3843, 10, -3 }, { -36648, 10, -4 }, { 3201, 10, -3 }, { -23375, 10, -4 }, { -6919, 10, -3 }, { -10377, 10, -4 }, { 15617, 10, -4 }, { 46, 10, -3 }, { -8218, 10, -4 }, { 13455, 10, -4 }, { 4779, 10, -4 }, { 60755, 10, -4 }, { 52182, 10, -4 }, { -47711, 10, -4 }, { -3538, 10, -3 }, { 29163, 10, -4 }, { 64099, 10, -4 }, { 65378, 10, -4 }, { -57923, 10, -4 }, { -49155, 10, -4 }, { 72065, 10, -4 }, { 73343, 10, -4 }, { 76686, 10, -4 }, { -60606, 10, -4 }, { -70241, 10, -4 }, { -7264, 10, -3 }, { -1083, 10, -4 }, { -16068, 10, -4 }, { 21585, 10, -4 }, { 6254, 10, -4 }, { 53813, 10, -4 }, { 54754, 10, -4 }, { -24103, 10, -4 }, { 6054, 10, -3 }, { 62823, 10, -4 }, { -41488, 10, -4 }, { 74663, 10, -4 }, { 76937, 10, -4 }, { 82885, 10, -4 }, { -61954, 10, -4 }, { -79357, 10, -4 }, { -73291, 10, -4 }, { -73152, 10, -4 }, { -81139, 10, -4 } }, y { { -11157, 10, -4 }, { -7533, 10, -4 }, { -15689, 10, -4 }, { -2911, 10, -3 }, { 3162, 10, -4 }, { 9669, 10, -4 }, { -1897, 10, -4 }, { -12002, 10, -4 }, { 6571, 10, -4 }, { -15417, 10, -4 }, { 1517, 10, -4 }, { -20468, 10, -4 }, { 452, 10, -4 }, { -11508, 10, -4 }, { 4514, 10, -4 }, { -3757, 10, -4 }, { -1728, 10, -3 }, { 3578, 10, -4 }, { 8448, 10, -4 }, { 2235, 10, -4 }, { 15102, 10, -4 }, { 14701, 10, -4 }, { 19572, 10, -4 }, { 22696, 10, -4 }, { 22977, 10, -4 }, { 19873, 10, -4 }, { -9249, 10, -4 }, { 17128, 10, -4 }, { -22597, 10, -4 }, { 8476, 10, -4 }, { -31032, 10, -4 }, { -19294, 10, -4 }, { -15711, 10, -4 }, { 13111, 10, -4 }, { -2563, 10, -4 }, { 6129, 10, -4 }, { 17315, 10, -4 }, { 17138, 10, -4 }, { 25802, 10, -4 }, { 31358, 10, -4 }, { 31274, 10, -4 }, { 25706, 10, -4 }, { -17007, 10, -4 }, { 491, 10, -4 }, { -10441, 10, -4 } }, z { { -16975, 10, -4 }, { 1411, 10, -4 }, { 7195, 10, -4 }, { 6217, 10, -4 }, { 257, 10, -3 }, { -5888, 10, -4 }, { 2895, 10, -4 }, { 3569, 10, -4 }, { 563, 10, -4 }, { 5565, 10, -4 }, { 9, 10, -2 }, { 5902, 10, -4 }, { -1449, 10, -4 }, { 1486, 10, -4 }, { 3938, 10, -4 }, { 4663, 10, -4 }, { 3927, 10, -4 }, { -14625, 10, -4 }, { 9003, 10, -4 }, { -5146, 10, -4 }, { 12834, 10, -4 }, { -1735, 10, -3 }, { 6279, 10, -4 }, { -6897, 10, -4 }, { 1238, 10, -3 }, { 2918, 10, -4 }, { -25883, 10, -4 }, { -1527, 10, -4 }, { 7468, 10, -4 }, { -973, 10, -4 }, { 7999, 10, -4 }, { -6067, 10, -4 }, { 11287, 10, -4 }, { 543, 10, -4 }, { -22855, 10, -4 }, { 19308, 10, -4 }, { 20212, 10, -4 }, { -2761, 10, -3 }, { 14417, 10, -4 }, { -9018, 10, -4 }, { 19223, 10, -4 }, { 2154, 10, -4 }, { -33562, 10, -4 }, { -30829, 10, -4 }, { -19106, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343A8B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851729, 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 { 40597, 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 { "10 15 16660650656606801604", "10454371 7 17846224323627765953", "10554248 39 18336538327337091814", "10835480 77 18259985989566777250", "10906281 52 18336839618833677930", "11297750 10 16953367981484362962", "11315181 36 18410573990612177617", "12166972 35 10015575112702655570", "12236239 1 18201716215559397851", "125118 31 18186804647627702500", "12539765 74 18201165342827407007", "12838862 33 18261946462661722804", "13782708 43 11527945630119672962", "14251757 52 18333733516181953704", "14849402 71 18411141354959439313", "15183329 4 18261115192498967740", "15276724 80 18262796263756506660", "15352257 5 14189575256100417340", "15461852 350 17846778529533472973", "1577012 14 18342174441025299923", "16992752 21 18059287765132539383", "16993089 31 13758065338433244973", "16994733 274 18260266321845200593", "17093844 174 15646770098836319529", "20609170 94 16769553053059173396", "21033648 144 18187078447882743511", "21033648 29 16660641792453848231", "21130935 74 17967536748555472146", "21150785 3 17989484143053770879", "21298829 104 18335425672998340828", "21365058 113 14692566637109363034", "21585481 151 11458419120882516472", "21682296 61 10519987062649407946", "22864921 267 13696130870695768496", "23081809 10 18342170029788341211", "23522609 53 18129114337332471913", "23576562 1 18057318590212760917", "24771293 8 18408604781908180780", "249057 25 17773603720018291986", "2748736 6 18334573555818224194", "328310 630 18187653509063541445", "397830 11 16516268321422775272", "406291 66 10447937140093490452", "4073 2 18260554420051923851", "4107672 100 17203607099426483509", "4169191 19 18187367640098169925", "4340502 62 15719114643681105730", "445580 37 17632582613207214001", "49967989 163 17631441427686274183", "504579 68 18131059451333839525", "5080951 261 16515693282117695603", "5265222 85 17203317966217414695", "5718773 13 9655570786379054752", "5758199 1 18408045099986463113", "59682541 52 17203338767556068038", "6328613 192 18410859858201254848", "9962374 69 18266451015445324546", "999808 66 13110963154235551277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 2635, 10, -2 }, { 246, 10, -2 }, { 149, 10, -2 }, { 1087, 10, -2 }, { 3, 10, -2 }, { -96, 10, -2 }, { 1587, 10, -2 }, { -94, 10, -1 }, { 48, 10, -2 }, { 54, 10, -2 }, { -132, 10, -2 }, { -6, 10, -2 }, { -325, 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 { 1133288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2965, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 25, 51, 47, 54, 14, 49, 44, 13, 59, 22, 56, 18, 9, 40, 35, 29, 34, 30, 55, 27, 38, 21, 24, 15, 52, 39, 36, 16, 32, 23, 53, 20, 42, 58, 28, 12, 2, 46, 19, 48, 3, 45, 57, 50, 31, 43, 11, 6, 33, 26, 41, 17, 5, 10, 7, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.33", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.42", "15 0.09", "16 0.54", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.23", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.62", "7 0.12", "8 0.09", "9 -0.15" } }, { 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 { 8, 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 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 13 18 19 22 23 24 rings", "6 6 15 20 21 25 26 rings", "6 7 8 9 10 11 12 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 4 } } }