PC-Compounds ::= { { id { id cid 3238892 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 31, 32, 7, 8, 11, 9, 10, 12, 12, 23, 17, 18, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 16, 14, 15, 17, 19, 18, 42, 20, 43, 22, 21, 24, 44, 25, 45, 27, 28, 26, 46, 25, 47, 26, 48, 49, 50, 29, 51, 30, 52, 31, 53, 31, 54, 33, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 8525, 10, -4 }, { -72897, 10, -4 }, { 1773, 10, -3 }, { 424, 10, -2 }, { 65975, 10, -4 }, { -23416, 10, -4 }, { 17861, 10, -4 }, { 28614, 10, -4 }, { 31259, 10, -4 }, { 42147, 10, -4 }, { 8499, 10, -4 }, { 54895, 10, -4 }, { -2276, 10, -4 }, { -1019, 10, -4 }, { -14039, 10, -4 }, { 55897, 10, -4 }, { -11986, 10, -4 }, { -24221, 10, -4 }, { 1076, 10, -3 }, { 6824, 10, -3 }, { -3678, 10, -3 }, { -10735, 10, -4 }, { 77803, 10, -4 }, { 11738, 10, -4 }, { 79452, 10, -4 }, { 976, 10, -4 }, { -47216, 10, -4 }, { -38526, 10, -4 }, { -59347, 10, -4 }, { -50657, 10, -4 }, { -61067, 10, -4 }, { -7674, 10, -3 }, { -91852, 10, -4 }, { 9738, 10, -4 }, { 16272, 10, -4 }, { 27217, 10, -4 }, { 28155, 10, -4 }, { 3225, 10, -3 }, { 31375, 10, -4 }, { 44049, 10, -4 }, { 49956, 10, -4 }, { -15162, 10, -4 }, { 47206, 10, -4 }, { 19347, 10, -4 }, { 6913, 10, -3 }, { -19024, 10, -4 }, { 86234, 10, -4 }, { 20856, 10, -4 }, { 89175, 10, -4 }, { 1652, 10, -4 }, { -46044, 10, -4 }, { -30487, 10, -4 }, { -67422, 10, -4 }, { -51485, 10, -4 }, { -72733, 10, -4 }, { -73144, 10, -4 }, { -96016, 10, -4 }, { -96008, 10, -4 }, { -9516, 10, -3 } }, y { { -13426, 10, -4 }, { 20322, 10, -4 }, { 1982, 10, -4 }, { 10028, 10, -4 }, { 5737, 10, -4 }, { -17227, 10, -4 }, { 8767, 10, -4 }, { 5939, 10, -4 }, { 6654, 10, -4 }, { 3671, 10, -4 }, { -7631, 10, -4 }, { 13248, 10, -4 }, { -11265, 10, -4 }, { -2163, 10, -3 }, { -3951, 10, -4 }, { 24281, 10, -4 }, { -24308, 10, -4 }, { -7305, 10, -4 }, { -29221, 10, -4 }, { 27607, 10, -4 }, { -187, 10, -4 }, { -34605, 10, -4 }, { 9271, 10, -4 }, { -39462, 10, -4 }, { 20009, 10, -4 }, { -42154, 10, -4 }, { -4564, 10, -4 }, { 11104, 10, -4 }, { 2322, 10, -4 }, { 17988, 10, -4 }, { 13597, 10, -4 }, { 26982, 10, -4 }, { 27426, 10, -4 }, { 542, 10, -3 }, { 1944, 10, -3 }, { 16573, 10, -4 }, { 439, 10, -4 }, { -3831, 10, -4 }, { 12749, 10, -4 }, { -7079, 10, -4 }, { 784, 10, -3 }, { 4113, 10, -4 }, { 30342, 10, -4 }, { -27347, 10, -4 }, { 36121, 10, -4 }, { -36912, 10, -4 }, { 3031, 10, -4 }, { -45305, 10, -4 }, { 22422, 10, -4 }, { -50125, 10, -4 }, { -13338, 10, -4 }, { 1469, 10, -3 }, { -1145, 10, -4 }, { 26873, 10, -4 }, { 37178, 10, -4 }, { 21702, 10, -4 }, { 17298, 10, -4 }, { 32601, 10, -4 }, { 32571, 10, -4 } }, z { { -2931, 10, -3 }, { -1874, 10, -4 }, { -14335, 10, -4 }, { -3255, 10, -4 }, { -944, 10, -4 }, { 7891, 10, -4 }, { -1349, 10, -4 }, { -23221, 10, -4 }, { 5708, 10, -4 }, { -16528, 10, -4 }, { -18463, 10, -4 }, { 2171, 10, -4 }, { -9185, 10, -4 }, { 16, 10, -3 }, { -9961, 10, -4 }, { 10845, 10, -4 }, { 8619, 10, -4 }, { -1269, 10, -4 }, { 1195, 10, -4 }, { 16314, 10, -4 }, { -1419, 10, -4 }, { 17904, 10, -4 }, { 4565, 10, -4 }, { 10572, 10, -4 }, { 13164, 10, -4 }, { 18935, 10, -4 }, { -9598, 10, -4 }, { 6609, 10, -4 }, { -9749, 10, -4 }, { 646, 10, -3 }, { -172, 10, -3 }, { 10147, 10, -4 }, { 10923, 10, -4 }, { 5133, 10, -4 }, { -3318, 10, -4 }, { -25511, 10, -4 }, { -32673, 10, -4 }, { 8786, 10, -4 }, { 14812, 10, -4 }, { -1542, 10, -3 }, { -23005, 10, -4 }, { -17148, 10, -4 }, { 13249, 10, -4 }, { -5206, 10, -4 }, { 22994, 10, -4 }, { 24572, 10, -4 }, { 1791, 10, -4 }, { 11346, 10, -4 }, { 17304, 10, -4 }, { 2628, 10, -3 }, { -15916, 10, -4 }, { 12998, 10, -4 }, { -1614, 10, -3 }, { 12648, 10, -4 }, { 10051, 10, -4 }, { 19068, 10, -4 }, { 10888, 10, -4 }, { 2214, 10, -4 }, { 19989, 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 "00316BEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1222062, 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 { 50781, 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 { "11443803 9 18272922847885381415", "11607047 191 18334571326397862416", "12047536 79 17243003563571270657", "12107183 9 17822288050438512508", "12422481 6 17167853171846217822", "12539747 72 18130215051973206731", "12977781 61 17987259861428874910", "12988421 55 18187354441895329887", "13008946 335 18186526492681753091", "13726171 33 17988929955888635819", "14251764 30 11386360448453745444", "14347332 77 10519170121832545476", "14556957 393 12966579736777866570", "14739800 52 18341327778448978769", "14767858 380 13614527372170285772", "14904525 67 17842008693870036825", "14931854 50 13973973107647037772", "15064986 96 17387111097218528050", "15238133 3 18335144249893501948", "15420108 30 18261103093223108603", "15537594 2 16443889675165290090", "16991971 28 10159690317979109265", "16994733 274 17774995800085122057", "19438510 23 18343867705969454539", "20505436 4 18272645728322143279", "20554085 129 18409449180466550280", "20771845 65 17760933935546261403", "20775438 99 10158537999886684476", "21033648 29 18261120685339723791", "21403212 168 17749377178889033078", "21424621 283 18411416228454728176", "21781055 127 18189069641760159476", "22149856 69 17389416770115659161", "23522609 53 17096943567175002892", "23559900 14 18264510476274535582", "23929065 36 18122621927418983843", "244849 19 18127718052487461198", "2838139 119 17917142900812288140", "312425 54 18115575089610020584", "3411729 13 18337670819454075171", "4112364 45 18340482249675464735", "4144715 1 17974854179586147776", "4366758 6 18113887282936582167", "4516262 110 18337382748346348181", "474113 269 12973893663152749809", "5372103 7 17418093225986940812", "5385378 56 18188209797406810795", "563151 74 18187373074022804443", "57527573 199 18411140242282723900", "6009941 240 18337951311874532664", "6058803 2 16882182630362162270", "6679774 75 16588318163609977338", "6691757 9 17894905291215402211", "9981440 41 18341056314550976762", "999808 66 13551459372427233944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64746, 10, -2 }, { 2183, 10, -2 }, { 434, 10, -2 }, { 192, 10, -2 }, { 675, 10, -2 }, { 415, 10, -2 }, { -81, 10, -2 }, { -3281, 10, -2 }, { 848, 10, -2 }, { 122, 10, -2 }, { 349, 10, -2 }, { -128, 10, -2 }, { 57, 10, -2 }, { 43, 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 { 1422473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3461, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 12, 18, 6, 13, 2, 4, 10, 17, 3, 14, 9, 11, 15, 16, 5, 7 } } } } }, 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 0.37", "11 0.54", "12 0.41", "13 0.09", "15 -0.15", "16 -0.15", "17 0.31", "18 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 0.08", "32 0.28", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "6 14 17 19 22 24 26 rings", "6 21 27 28 29 30 31 rings", "6 3 4 7 8 9 10 rings", "6 5 12 16 20 23 25 rings", "6 6 13 14 15 17 18 rings" } } }, count { heavy-atom 33, 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 1 } } }