PC-Compounds ::= { { id { id cid 44144043 }, 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 }, element { br, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 16, 24, 10, 18, 24, 6, 7, 9, 28, 8, 29, 30, 10, 31, 32, 11, 12, 13, 14, 11, 33, 15, 17, 16, 34, 19, 35, 20, 21, 18, 22, 36, 19, 37, 23, 25, 26, 38, 23, 39, 40, 41, 27, 42, 27, 43, 44 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 28, parity counterclockwise, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -6148, 10, -3 }, { 53296, 10, -4 }, { 1658, 10, -4 }, { 62274, 10, -4 }, { 13655, 10, -4 }, { 2755, 10, -4 }, { 15363, 10, -4 }, { -10077, 10, -4 }, { 26749, 10, -4 }, { 2172, 10, -4 }, { -10356, 10, -4 }, { -22612, 10, -4 }, { 33503, 10, -4 }, { 31986, 10, -4 }, { -30636, 10, -4 }, { 45383, 10, -4 }, { -26182, 10, -4 }, { 5051, 10, -3 }, { 44039, 10, -4 }, { -42446, 10, -4 }, { -27196, 10, -4 }, { -37796, 10, -4 }, { -45885, 10, -4 }, { 6398, 10, -3 }, { -50471, 10, -4 }, { -35286, 10, -4 }, { -46901, 10, -4 }, { 10058, 10, -4 }, { 877, 10, -4 }, { 6043, 10, -4 }, { 19204, 10, -4 }, { 22417, 10, -4 }, { -19595, 10, -4 }, { 29685, 10, -4 }, { 26721, 10, -4 }, { -20011, 10, -4 }, { 48111, 10, -4 }, { -18218, 10, -4 }, { -40362, 10, -4 }, { 73427, 10, -4 }, { 64519, 10, -4 }, { -59634, 10, -4 }, { -32513, 10, -4 }, { -53189, 10, -4 } }, y { { 20055, 10, -4 }, { 10198, 10, -4 }, { -44012, 10, -4 }, { 18087, 10, -4 }, { -10121, 10, -4 }, { -2741, 10, -4 }, { -2439, 10, -3 }, { -10707, 10, -4 }, { -2456, 10, -4 }, { -3178, 10, -3 }, { -24069, 10, -4 }, { -3181, 10, -4 }, { -59, 10, -4 }, { 2149, 10, -4 }, { 1967, 10, -4 }, { 6932, 10, -4 }, { -1386, 10, -4 }, { 11438, 10, -4 }, { 9203, 10, -4 }, { 9035, 10, -4 }, { 255, 10, -4 }, { 5565, 10, -4 }, { 10747, 10, -4 }, { 17261, 10, -4 }, { 14183, 10, -4 }, { 5437, 10, -4 }, { 12388, 10, -4 }, { -10908, 10, -4 }, { 6955, 10, -4 }, { -568, 10, -4 }, { -24592, 10, -4 }, { -29864, 10, -4 }, { -29741, 10, -4 }, { -351, 10, -3 }, { 274, 10, -4 }, { -5336, 10, -4 }, { 1277, 10, -3 }, { -5075, 10, -4 }, { 6835, 10, -4 }, { 12121, 10, -4 }, { 27426, 10, -4 }, { 19684, 10, -4 }, { 405, 10, -3 }, { 16418, 10, -4 } }, z { { 19054, 10, -4 }, { 17259, 10, -4 }, { -543, 10, -4 }, { -3668, 10, -4 }, { -4549, 10, -4 }, { 3424, 10, -4 }, { 736, 10, -4 }, { 4166, 10, -4 }, { -4683, 10, -4 }, { 642, 10, -4 }, { 274, 10, -3 }, { 6688, 10, -4 }, { 7309, 10, -4 }, { -16891, 10, -4 }, { -3625, 10, -4 }, { 6679, 10, -4 }, { 20055, 10, -4 }, { -527, 10, -3 }, { -17249, 10, -4 }, { -332, 10, -4 }, { -17133, 10, -4 }, { 23293, 10, -4 }, { 13176, 10, -4 }, { 10628, 10, -4 }, { -10644, 10, -4 }, { -2725, 10, -3 }, { -24012, 10, -4 }, { -14922, 10, -4 }, { -138, 10, -3 }, { 13666, 10, -4 }, { 10998, 10, -4 }, { -5632, 10, -4 }, { 3248, 10, -4 }, { 16853, 10, -4 }, { -26216, 10, -4 }, { 28094, 10, -4 }, { -26641, 10, -4 }, { -20159, 10, -4 }, { 33782, 10, -4 }, { 12743, 10, -4 }, { 14691, 10, -4 }, { -8719, 10, -4 }, { -3766, 10, -3 }, { -31897, 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 "02A195AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834979, 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 { 45855, 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 17095248033295962932", "10319926 262 16153992343899686979", "10369192 42 18262821630139084413", "105312 117 18409164445863149086", "10554248 39 18202569493277016068", "10764073 3 15648994290025713418", "11135609 201 18411700980802819825", "11370993 144 15574981858891992616", "12107183 9 15359079496456994844", "12128747 34 15936678273174912304", "12403259 118 17386007303365725348", "12403259 415 18041286460786144623", "12422481 6 17458617900756246478", "12633257 1 15213017137464450446", "12892183 10 15647055966694201018", "12969540 114 18412265034050801398", "13103583 49 14779540180314794748", "13540713 4 18197243458230090054", "13583140 156 16443335516097384782", "13631057 29 18199176460323138511", "13911987 19 18409165523878958453", "14294032 229 18262529207423033631", "144659 39 17531241755613570760", "14528608 73 16343703253305014288", "14932701 244 17773024478942563303", "15131766 46 18272646802127439633", "15183329 4 15482680043530781136", "15188451 53 13407082526396001681", "15324884 4 17389123161313017635", "15513586 35 17318754716854675796", "16994733 274 18264197021261845853", "17780758 139 14490468703221302305", "17913733 40 18334579009973327795", "17980427 23 17167859789963566887", "1813 80 17194331374374755975", "18222031 100 8502367811011122066", "18393751 57 17749683943403056467", "193927 3 9727637206801466626", "19784866 34 18342742888204732811", "20511986 3 17560794382233032065", "21033648 29 17894915087761160366", "21756936 100 17988649601186265427", "21792934 111 15574721245379099113", "22122407 14 17840047151887118305", "22393880 68 15339117940205837276", "23522609 53 12830060894540409654", "23559900 14 16444762514982633611", "27425 322 17846506919716995517", "2838139 119 17775284967585715120", "312425 54 14201391673199534256", "312425 83 16342877438040855988", "314173 85 8574716780036368582", "314194 84 9367336046640523930", "329604 57 12463572911235413516", "3459 39 18337100263682843464", "392239 28 15575013787858836305", "393628 194 18129663131412146632", "42767 28 15195572299169123500", "46194498 28 14260195822763623931", "469060 322 18188214329193621399", "484985 159 11743847997229933511", "5385378 56 18336272236790414394", "53917941 68 18342731966018691398", "57527293 21 17096105665651106043", "59755656 520 18343027700355454926", "633830 44 18059022682848595926", "6608658 132 17417534601587898497", "6677587 24 16815675083438118935", "7399639 24 17895767184352416651", "9862522 239 17967810582631966030", "9981440 41 17894900798832117203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54398, 10, -2 }, { 1497, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 931, 10, -2 }, { 363, 10, -2 }, { 8, 10, -1 }, { -15, 10, 0 }, { -182, 10, -2 }, { 111, 10, -2 }, { -61, 10, -2 }, { -305, 10, -2 }, { -109, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1209367, 10, -3 } }, { 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 "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 12, 21, 14, 20, 7, 8, 18, 16, 4, 17, 15, 11, 5, 10, 9, 3, 6, 2, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 0.49", "11 -0.14", "12 0.03", "13 -0.15", "14 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.11", "24 0.56", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "5 0.14", "6 0.14", "7 0.06", "8 -0.17", "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 { 32, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 2 4 16 18 24 rings", "6 12 15 17 20 22 23 rings", "6 15 20 21 25 26 27 rings", "6 5 6 7 8 10 11 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }