PC-Compounds ::= { { id { id cid 3036289 }, 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 { cl, cl, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 22, 24, 17, 6, 12, 13, 7, 16, 17, 7, 8, 25, 9, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 14, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 18, 19, 46, 47, 20, 21, 22, 48, 23, 49, 24, 24, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 9, below 26, parity clockwise, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 59417, 10, -4 }, { 65317, 10, -4 }, { 4677, 10, -4 }, { -29855, 10, -4 }, { -9494, 10, -4 }, { -25562, 10, -4 }, { -20995, 10, -4 }, { -37135, 10, -4 }, { -17717, 10, -4 }, { -33622, 10, -4 }, { -29284, 10, -4 }, { -33553, 10, -4 }, { -41756, 10, -4 }, { -41173, 10, -4 }, { -46534, 10, -4 }, { -11432, 10, -4 }, { 2747, 10, -4 }, { 13845, 10, -4 }, { 2682, 10, -3 }, { 36119, 10, -4 }, { 2921, 10, -3 }, { 4811, 10, -3 }, { 41201, 10, -4 }, { 50651, 10, -4 }, { -17289, 10, -4 }, { -29163, 10, -4 }, { -39801, 10, -4 }, { -46251, 10, -4 }, { -15273, 10, -4 }, { -8885, 10, -4 }, { -25549, 10, -4 }, { -42262, 10, -4 }, { -37769, 10, -4 }, { -26317, 10, -4 }, { -40325, 10, -4 }, { -24732, 10, -4 }, { -39601, 10, -4 }, { -50167, 10, -4 }, { -49256, 10, -4 }, { -3449, 10, -3 }, { -42415, 10, -4 }, { -57449, 10, -4 }, { -18803, 10, -4 }, { -2456, 10, -4 }, { -15268, 10, -4 }, { 10566, 10, -4 }, { 15752, 10, -4 }, { 34058, 10, -4 }, { 21901, 10, -4 }, { 43014, 10, -4 } }, y { { 17615, 10, -4 }, { -9767, 10, -4 }, { 6504, 10, -4 }, { -10436, 10, -4 }, { 5665, 10, -4 }, { 2814, 10, -4 }, { 11419, 10, -4 }, { 9472, 10, -4 }, { 25737, 10, -4 }, { 23674, 10, -4 }, { 32189, 10, -4 }, { -18969, 10, -4 }, { -10006, 10, -4 }, { -30331, 10, -4 }, { -24452, 10, -4 }, { 2117, 10, -4 }, { 3615, 10, -4 }, { -2533, 10, -4 }, { -4197, 10, -4 }, { 6083, 10, -4 }, { -15977, 10, -4 }, { 4542, 10, -4 }, { -17519, 10, -4 }, { -7258, 10, -4 }, { 1637, 10, -4 }, { 12291, 10, -4 }, { 4281, 10, -4 }, { 10608, 10, -4 }, { 31858, 10, -4 }, { 26086, 10, -4 }, { 23352, 10, -4 }, { 28318, 10, -4 }, { 33596, 10, -4 }, { 42145, 10, -4 }, { -14597, 10, -4 }, { -22697, 10, -4 }, { -6903, 10, -4 }, { -4065, 10, -4 }, { -34066, 10, -4 }, { -38739, 10, -4 }, { -29979, 10, -4 }, { -25123, 10, -4 }, { -5935, 10, -4 }, { -1213, 10, -4 }, { 10897, 10, -4 }, { -12331, 10, -4 }, { 3878, 10, -4 }, { 15265, 10, -4 }, { -24012, 10, -4 }, { -2678, 10, -3 } }, z { { -656, 10, -4 }, { 15537, 10, -4 }, { 5631, 10, -4 }, { 1536, 10, -4 }, { -12845, 10, -4 }, { 5758, 10, -4 }, { -6206, 10, -4 }, { 13324, 10, -4 }, { -1761, 10, -4 }, { 17664, 10, -4 }, { 5793, 10, -4 }, { 12825, 10, -4 }, { -6956, 10, -4 }, { 6165, 10, -4 }, { -6852, 10, -4 }, { -2691, 10, -3 }, { -6212, 10, -4 }, { -14611, 10, -4 }, { -7087, 10, -4 }, { -7209, 10, -4 }, { -185, 10, -4 }, { -252, 10, -4 }, { 6771, 10, -4 }, { 6738, 10, -4 }, { 12845, 10, -4 }, { -13489, 10, -4 }, { 22558, 10, -4 }, { 7426, 10, -4 }, { -10537, 10, -4 }, { 4703, 10, -4 }, { 25087, 10, -4 }, { 22558, 10, -4 }, { -1016, 10, -4 }, { 9281, 10, -4 }, { 20184, 10, -4 }, { 18133, 10, -4 }, { -17216, 10, -4 }, { -336, 10, -3 }, { 12537, 10, -4 }, { 3961, 10, -4 }, { -1538, 10, -3 }, { -7391, 10, -4 }, { -27474, 10, -4 }, { -32079, 10, -4 }, { -32208, 10, -4 }, { -18292, 10, -4 }, { -23301, 10, -4 }, { -12655, 10, -4 }, { -81, 10, -4 }, { 1217, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002E548100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59069, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10319926 262 18200318710879975598", "10906281 52 17559973025973349009", "10928967 22 17242173449045109714", "11036077 4 18263358092855091923", "11135609 201 17914603107253268656", "11370993 144 18194126218025728730", "11405975 8 18197502827056717458", "11552529 35 18411135827030008771", "11578080 2 17895753023729672269", "12107183 9 17833268619387884162", "12403259 118 18202560662170205136", "12523318 42 18342172258849786371", "12553582 1 16661226766403484134", "12596602 18 18342458158280940008", "12633257 1 18337684013588112952", "12930653 34 18200883876604044231", "13004483 165 18341612681057563327", "13544653 18 18115030813251365783", "13583140 156 17988069011596242682", "13944108 23 10514988622740365283", "13994607 96 13254795742195851699", "14178342 30 18337401434857399015", "14289901 80 18335146371164065072", "14341114 328 18411426090010889016", "14565420 104 17122854340199346201", "14844126 61 18411701002499390691", "14849402 71 18337388349374553392", "14950920 106 18337100186473684976", "15183329 4 10231761076576713064", "15188451 53 18260817220536860290", "15250474 111 18333447625815559858", "15513586 35 18130783529333793512", "15842332 3 17897474802533994981", "15880784 105 18186516614314558698", "16992727 255 18263913368794459805", "17349148 13 17022911150883511794", "17844677 252 18202008720412798036", "17857418 61 17894623747782861666", "19377110 9 18262248806140453056", "20028762 73 18260539035996404434", "20681651 13 17968927600583032312", "21033648 29 16415201135346248496", "21065198 48 18408604751906128268", "21304303 282 18195237820793909301", "21756936 100 18202279243507825156", "23402655 69 10879989177718426902", "23522609 53 17824570512425157700", "23559900 14 18190169264861951125", "255183 313 18267318534683223345", "3459 110 18343869934751948528", "376196 1 16696118475226604033", "392239 28 18340493377523973570", "463206 1 18047476913710890923", "469060 322 17131818898601098637", "5104073 3 18411413995662448448", "5924683 9 18410292497601192011", "613672 6 18128548239843808031", "90127 26 17417814985526065108", "9981440 41 17058648448461566221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48182, 10, -2 }, { 1365, 10, -2 }, { 307, 10, -2 }, { 167, 10, -2 }, { 1776, 10, -2 }, { 43, 10, -2 }, { -47, 10, -2 }, { -389, 10, -2 }, { 49, 10, -1 }, { -441, 10, -2 }, { 1, 10, 0 }, { -63, 10, -2 }, { 15, 10, -2 }, { -147, 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 { 989865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 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 { 3, 151, 263, 265, 253, 132, 208, 5, 247, 92, 278, 242, 206, 165, 93, 162, 87, 187, 156, 83, 249, 34, 223, 207, 225, 150, 107, 171, 44, 233, 31, 212, 33, 89, 124, 264, 61, 289, 17, 254, 29, 152, 213, 97, 115, 181, 106, 243, 271, 180, 195, 261, 214, 60, 7, 177, 237, 112, 21, 105, 176, 284, 239, 85, 1, 82, 267, 234, 198, 191, 276, 257, 179, 270, 129, 159, 166, 196, 54, 2, 67, 250, 178, 141, 69, 138, 186, 47, 192, 260, 173, 50, 140, 209, 19, 269, 108, 190, 68, 53, 126, 101, 110, 168, 146, 23, 64, 11, 211, 46, 246, 163, 188, 96, 122, 216, 74, 142, 118, 158, 117, 9, 58, 205, 18, 153, 147, 119, 199, 43, 4, 259, 189, 272, 200, 35, 204, 55, 102, 169, 262, 266, 36, 139, 10, 219, 41, 230, 161, 201, 221, 222, 113, 235, 98, 155, 62, 288, 231, 71, 160, 77, 217, 111, 215, 75, 99, 32, 279, 14, 109, 154, 26, 38, 86, 273, 281, 135, 248, 244, 130, 84, 149, 240, 39, 91, 13, 210, 8, 73, 63, 65, 258, 127, 185, 224, 218, 27, 229, 66, 148, 88, 121, 80, 143, 134, 30, 282, 52, 15, 120, 136, 238, 283, 79, 236, 157, 131, 6, 90, 197, 274, 287, 226, 144, 12, 20, 277, 172, 133, 182, 81, 95, 76, 227, 184, 59, 275, 220, 70, 170, 104, 203, 128, 45, 252, 42, 174, 232, 268, 145, 16, 228, 193, 72, 28, 164, 94, 78, 280, 175, 256, 123, 194, 114, 56, 37, 245, 285, 57, 202, 137, 286, 183, 125, 49, 24, 241, 116, 167, 255, 48, 251, 100, 22, 51, 25, 40, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "12 0.27", "13 0.27", "16 0.3", "17 0.57", "18 0.2", "19 -0.14", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.18", "3 -0.57", "4 -0.81", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 0.27", "7 0.3" } }, { 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 { "5", "1 3 acceptor", "1 4 cation", "5 4 12 13 14 15 rings", "6 19 20 21 22 23 24 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }