PC-Compounds ::= { { id { id cid 2756 }, 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 }, element { s, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 16, 16, 16 }, aid2 { 9, 10, 12, 14, 24, 11, 15, 25, 8, 14, 15, 17, 30, 15, 16, 17, 9, 12, 18, 19, 11, 20, 21, 22, 23, 13, 26, 27, 28, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, triple, single, double, single, single, single, single, single, 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 }, conformers { { x { { 7415, 10, -4 }, { 49739, 10, -4 }, { -2367, 10, -3 }, { 41568, 10, -4 }, { -40366, 10, -4 }, { -44667, 10, -4 }, { -23994, 10, -4 }, { 34378, 10, -4 }, { 22755, 10, -4 }, { -383, 10, -3 }, { -18098, 10, -4 }, { 39086, 10, -4 }, { 34929, 10, -4 }, { 50839, 10, -4 }, { -36508, 10, -4 }, { -58027, 10, -4 }, { -31549, 10, -4 }, { 24617, 10, -4 }, { 21646, 10, -4 }, { -3655, 10, -4 }, { -131, 10, -4 }, { -24249, 10, -4 }, { -18347, 10, -4 }, { 55737, 10, -4 }, { -17521, 10, -4 }, { 36215, 10, -4 }, { 40772, 10, -4 }, { 2438, 10, -3 }, { 58552, 10, -4 }, { -49667, 10, -4 }, { -6384, 10, -3 }, { -63338, 10, -4 }, { -57712, 10, -4 } }, y { { -8471, 10, -4 }, { 8242, 10, -4 }, { -4189, 10, -4 }, { -12409, 10, -4 }, { 11733, 10, -4 }, { -11848, 10, -4 }, { 29999, 10, -4 }, { -438, 10, -3 }, { -10055, 10, -4 }, { -16218, 10, -4 }, { -17246, 10, -4 }, { 8388, 10, -4 }, { 20502, 10, -4 }, { -4451, 10, -4 }, { -2054, 10, -4 }, { -9036, 10, -4 }, { 21494, 10, -4 }, { -20651, 10, -4 }, { -4929, 10, -4 }, { -103, 10, -2 }, { -26263, 10, -4 }, { -22308, 10, -4 }, { -23386, 10, -4 }, { 16063, 10, -4 }, { 3703, 10, -4 }, { 19143, 10, -4 }, { 2926, 10, -3 }, { 22707, 10, -4 }, { -7215, 10, -4 }, { 13761, 10, -4 }, { -3106, 10, -4 }, { -185, 10, -2 }, { -3994, 10, -4 } }, z { { -546, 10, -4 }, { -6812, 10, -4 }, { 3524, 10, -4 }, { -692, 10, -3 }, { -3383, 10, -4 }, { -3706, 10, -4 }, { 1588, 10, -4 }, { 1396, 10, -4 }, { 8867, 10, -4 }, { 11476, 10, -4 }, { 6232, 10, -4 }, { 1744, 10, -4 }, { 8982, 10, -4 }, { -11773, 10, -4 }, { -1254, 10, -4 }, { -8713, 10, -4 }, { -702, 10, -4 }, { 10929, 10, -4 }, { 18483, 10, -4 }, { 20693, 10, -4 }, { 13777, 10, -4 }, { 13763, 10, -4 }, { -2851, 10, -4 }, { -9084, 10, -4 }, { 5245, 10, -4 }, { 19768, 10, -4 }, { 5976, 10, -4 }, { 7058, 10, -4 }, { -1882, 10, -3 }, { -6875, 10, -4 }, { -1578, 10, -4 }, { -10146, 10, -4 }, { -18426, 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 "00000AC400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 32408, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35551, 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 { "10498660 4 18334848382006556777", "10670039 82 18187369796625089052", "12596602 18 15430042092582005632", "12670546 177 17988643025238128119", "12916748 109 18334580152418823819", "13081056 2 18341894112319508642", "14123260 362 17968107399268404090", "14251757 17 18272086110841188336", "14251764 38 18410580608128925420", "14528608 73 18408880754635899303", "17834072 32 18264772047813632961", "1813 80 13686298001936335883", "20300324 65 18412262822717611439", "20645477 70 17418104204603520054", "21652331 79 18411133666909216313", "221357 26 18272088305210545969", "235170 7 17703796889962631959", "23557571 272 18130793339328175407", "26918003 58 11025793210826959558", "351380 180 18412824698385928828", "351380 3 13398633848513790958", "4028521 119 18408039606644157115", "5281201 14 18130794438586641030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32382, 10, -2 }, { 1325, 10, -2 }, { 243, 10, -2 }, { 101, 10, -2 }, { 178, 10, -2 }, { 19, 10, -1 }, { -1, 10, -2 }, { 85, 10, -2 }, { 469, 10, -2 }, { 15, 10, -1 }, { -46, 10, -2 }, { -58, 10, -2 }, { -22, 10, -2 }, { 39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 630125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1964, 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 { 4, 666, 6, 171, 536, 314, 97, 426, 38, 416, 425, 56, 149, 660, 152, 173, 107, 43, 675, 492, 480, 539, 260, 127, 180, 399, 20, 193, 261, 67, 650, 137, 87, 623, 468, 651, 143, 238, 234, 587, 671, 1, 8, 192, 303, 636, 221, 491, 154, 219, 29, 207, 585, 557, 2, 28, 310, 14, 229, 70, 211, 432, 629, 151, 371, 210, 308, 165, 27, 206, 540, 95, 3, 474, 203, 430, 226, 543, 135, 348, 402, 32, 322, 354, 23, 423, 178, 138, 202, 19, 681, 489, 86, 243, 33, 51, 46, 427, 5, 431, 415, 110, 360, 186, 158, 37, 401, 125, 615, 213, 547, 544, 204, 25, 100, 346, 477, 280, 39, 442, 52, 58, 111, 483, 74, 57, 227, 519, 91, 106, 388, 7, 493, 498, 508, 646, 45, 198, 11, 674, 145, 104, 599, 269, 181, 649, 26, 312, 79, 9, 129, 655, 69, 41, 16, 112, 613, 664, 118, 304 } } } } }, 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 -0.46", "10 0.23", "11 0.37", "12 -0.33", "13 0.18", "14 0.04", "15 0.55", "16 0.25", "17 0.62", "2 0.03", "24 0.27", "25 0.4", "29 0.15", "3 -0.82", "30 0.4", "4 -0.57", "5 -0.51", "6 -0.7", "7 -0.56", "8 0.05", "9 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 { "7", "1 2 donor", "1 3 donor", "1 5 donor", "1 7 acceptor", "3 2 4 14 cation", "4 3 5 6 15 cation", "5 2 4 8 12 14 rings" } } }, count { heavy-atom 17, 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 6 } } }