PC-Compounds ::= { { id { id cid 69313217 }, 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, 46, 47, 48, 49, 50 }, element { o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 17, 8, 12, 16, 17, 21, 42, 19, 25, 23, 49, 50, 8, 9, 29, 30, 31, 32, 10, 11, 14, 33, 15, 34, 18, 19, 14, 15, 17, 35, 36, 20, 22, 37, 38, 39, 40, 41, 23, 24, 25, 43, 26, 27, 44, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50 }, conformers { { x { { -64815, 10, -4 }, { 39607, 10, -4 }, { -44465, 10, -4 }, { 40123, 10, -4 }, { -51023, 10, -4 }, { 49585, 10, -4 }, { -23492, 10, -4 }, { -30108, 10, -4 }, { -8597, 10, -4 }, { -1173, 10, -4 }, { -2092, 10, -4 }, { -50897, 10, -4 }, { 19263, 10, -4 }, { 12756, 10, -4 }, { 11837, 10, -4 }, { -5251, 10, -3 }, { 33787, 10, -4 }, { -62525, 10, -4 }, { -45591, 10, -4 }, { -44862, 10, -4 }, { 53971, 10, -4 }, { -68409, 10, -4 }, { 58587, 10, -4 }, { 63037, 10, -4 }, { -62321, 10, -4 }, { 7227, 10, -3 }, { 7672, 10, -3 }, { 81336, 10, -4 }, { -27247, 10, -4 }, { -26541, 10, -4 }, { -26961, 10, -4 }, { -26114, 10, -4 }, { -6127, 10, -4 }, { -7771, 10, -4 }, { 18093, 10, -4 }, { 16698, 10, -4 }, { -6703, 10, -3 }, { -36799, 10, -4 }, { -519, 10, -2 }, { -37623, 10, -4 }, { -39943, 10, -4 }, { 34213, 10, -4 }, { -77398, 10, -4 }, { 60335, 10, -4 }, { -66494, 10, -4 }, { 76008, 10, -4 }, { 83794, 10, -4 }, { 91991, 10, -4 }, { 53225, 10, -4 }, { 39629, 10, -4 } }, y { { -17978, 10, -4 }, { -2142, 10, -3 }, { -5717, 10, -4 }, { 1298, 10, -4 }, { 30944, 10, -4 }, { 27003, 10, -4 }, { -9001, 10, -4 }, { -588, 10, -3 }, { -9441, 10, -4 }, { 2158, 10, -4 }, { -21458, 10, -4 }, { 6769, 10, -4 }, { -10274, 10, -4 }, { 1741, 10, -4 }, { -21873, 10, -4 }, { -1731, 10, -3 }, { -10705, 10, -4 }, { 6662, 10, -4 }, { 19063, 10, -4 }, { -30056, 10, -4 }, { 3816, 10, -4 }, { 18683, 10, -4 }, { 16392, 10, -4 }, { -6517, 10, -4 }, { 30443, 10, -4 }, { 18635, 10, -4 }, { -4276, 10, -4 }, { 8299, 10, -4 }, { -18452, 10, -4 }, { -1453, 10, -4 }, { -13405, 10, -4 }, { 3426, 10, -4 }, { 11565, 10, -4 }, { -30553, 10, -4 }, { 10942, 10, -4 }, { -31329, 10, -4 }, { -2476, 10, -4 }, { 20192, 10, -4 }, { -38441, 10, -4 }, { -3219, 10, -3 }, { -29487, 10, -4 }, { 9199, 10, -4 }, { 18849, 10, -4 }, { -16505, 10, -4 }, { 40085, 10, -4 }, { 28385, 10, -4 }, { -1231, 10, -3 }, { 10045, 10, -4 }, { 36027, 10, -4 }, { 25939, 10, -4 } }, z { { 7552, 10, -4 }, { -6513, 10, -4 }, { 6019, 10, -4 }, { -659, 10, -4 }, { 1976, 10, -4 }, { 7284, 10, -4 }, { -6595, 10, -4 }, { 6884, 10, -4 }, { -5964, 10, -4 }, { -8178, 10, -4 }, { -3157, 10, -4 }, { 1889, 10, -4 }, { -478, 10, -3 }, { -7586, 10, -4 }, { -2565, 10, -4 }, { 8116, 10, -4 }, { -4172, 10, -4 }, { -5734, 10, -4 }, { 5453, 10, -4 }, { 10859, 10, -4 }, { 947, 10, -4 }, { -9507, 10, -4 }, { 4831, 10, -4 }, { -1415, 10, -4 }, { -5433, 10, -4 }, { 6352, 10, -4 }, { 107, 10, -4 }, { 3991, 10, -4 }, { -10697, 10, -4 }, { -13974, 10, -4 }, { 14192, 10, -4 }, { 10981, 10, -4 }, { -10436, 10, -4 }, { -1381, 10, -4 }, { -9774, 10, -4 }, { -308, 10, -4 }, { -945, 10, -3 }, { 11676, 10, -4 }, { 11196, 10, -4 }, { 2991, 10, -4 }, { 20603, 10, -4 }, { 1628, 10, -4 }, { -15562, 10, -4 }, { -4504, 10, -4 }, { -8143, 10, -4 }, { 9374, 10, -4 }, { -1742, 10, -4 }, { 5173, 10, -4 }, { 10064, 10, -4 }, { 6069, 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 "0421A2C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1132545, 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 { 45674, 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 18410013260096967611", "100830 39 18411136944053776089", "10554248 39 15985113994315262396", "10666366 153 18130233666999453430", "10835480 77 18411981321834050925", "11315181 36 17821449088801992735", "11456790 92 18411128144541227368", "11524674 6 14129065807399427265", "11991303 11 16702008812118270461", "125118 31 18408042918781743980", "12596602 18 18333730217166938402", "13403585 85 18409732872384902947", "13668630 136 8718834197764487144", "13911987 19 17203607061061869103", "14598715 104 18271795835376300208", "14933364 13 18411983572576158130", "15021287 119 15791736308421782791", "15183329 4 15123790691160567044", "15289351 153 18059573543592244202", "15419008 145 18335691695210312912", "15461852 350 17989200469560142407", "16989713 51 17416676042010079407", "17093844 174 18040716965987969979", "18335252 114 17704069587007552780", "18643901 69 10735871773708562761", "20058555 10 18412826893136043609", "20281389 69 18343023319889252418", "20511986 3 17895468138500948299", "21033648 144 18262794065598141717", "21130935 74 18187082832654632050", "21150785 3 13686292483261958516", "23559900 14 18052261692120217687", "2838139 119 18201714098256299388", "312425 54 17603302644266098010", "3663271 9 18186236225727593722", "4073 2 18260553320149840570", "4169191 19 18272373044457399129", "437795 83 17775005648519596105", "465052 167 11674878884210183306", "504843 32 17346312739155065975", "5104073 3 18260266317576489978", "54039377 194 9079105687874838409", "58083652 198 15068627127522162351", "6009941 240 18259987067566593481", "6086070 43 16701727350158355354" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 2478, 10, -2 }, { 322, 10, -2 }, { 94, 10, -2 }, { 1805, 10, -2 }, { 86, 10, -2 }, { 2, 10, -2 }, { 1326, 10, -2 }, { 346, 10, -2 }, { -439, 10, -2 }, { 45, 10, -2 }, { -59, 10, -2 }, { -9, 10, -2 }, { 282, 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 { 116918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 99, 146, 107, 56, 174, 143, 168, 109, 11, 133, 166, 86, 163, 108, 139, 184, 6, 25, 35, 171, 111, 161, 150, 10, 85, 125, 13, 141, 101, 147, 105, 27, 178, 131, 92, 127, 61, 36, 28, 102, 98, 83, 76, 21, 96, 45, 182, 77, 106, 115, 113, 114, 81, 145, 104, 39, 172, 152, 3, 134, 79, 37, 71, 53, 170, 140, 129, 49, 55, 180, 93, 44, 66, 5, 97, 75, 19, 144, 69, 169, 29, 165, 95, 18, 135, 31, 154, 160, 156, 42, 59, 91, 116, 74, 51, 30, 58, 88, 34, 2, 7, 130, 138, 65, 167, 181, 20, 118, 60, 157, 50, 62, 120, 54, 78, 38, 94, 73, 26, 117, 185, 32, 63, 64, 40, 70, 136, 142, 119, 47, 137, 162, 159, 14, 46, 103, 179, 15, 158, 23, 82, 149, 122, 16, 100, 124, 155, 90, 153, 33, 126, 84, 72, 52, 48, 57, 148, 22, 112, 132, 43, 87, 128, 177, 183, 4, 173, 89, 17, 110, 151, 68, 164, 123, 9, 176, 80, 12, 67, 41, 175, 121, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.12", "13 0.09", "14 -0.15", "15 -0.15", "16 0.57", "17 0.54", "18 -0.15", "19 0.16", "2 -0.57", "20 0.06", "21 0.12", "22 -0.15", "23 0.1", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.48", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.55", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.62", "50 0.4", "6 -0.9", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 21 23 24 26 27 28 rings", "6 5 12 18 19 22 25 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 28, 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 5 } } }