PC-Compounds ::= { { id { id cid 1515580 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 15, 17, 16, 18, 16, 19, 15, 17, 34, 17, 19, 35, 9, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 14, 13, 32, 33, 15, 16, 36, 37, 38, 20, 21, 22, 23, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 22736, 10, -4 }, { -3936, 10, -4 }, { 771, 10, -3 }, { 25741, 10, -4 }, { -21763, 10, -4 }, { 1159, 10, -4 }, { -21357, 10, -4 }, { 62273, 10, -4 }, { 49515, 10, -4 }, { 62567, 10, -4 }, { 37304, 10, -4 }, { 50736, 10, -4 }, { 38045, 10, -4 }, { 23763, 10, -4 }, { 14834, 10, -4 }, { 195, 10, -2 }, { -7675, 10, -4 }, { 2896, 10, -4 }, { -27544, 10, -4 }, { -4239, 10, -3 }, { -49248, 10, -4 }, { -48871, 10, -4 }, { -63196, 10, -4 }, { -62818, 10, -4 }, { -69981, 10, -4 }, { 62843, 10, -4 }, { 71064, 10, -4 }, { 48668, 10, -4 }, { 50346, 10, -4 }, { 71971, 10, -4 }, { 62273, 10, -4 }, { 49949, 10, -4 }, { 52602, 10, -4 }, { -3101, 10, -4 }, { -27336, 10, -4 }, { -6465, 10, -4 }, { 1014, 10, -3 }, { 925, 10, -4 }, { -44112, 10, -4 }, { -43726, 10, -4 }, { -68774, 10, -4 }, { -68108, 10, -4 }, { -8084, 10, -3 } }, y { { 19844, 10, -4 }, { 28156, 10, -4 }, { -21044, 10, -4 }, { -29105, 10, -4 }, { -8909, 10, -4 }, { 5004, 10, -4 }, { 11241, 10, -4 }, { -1875, 10, -4 }, { -10009, 10, -4 }, { 11078, 10, -4 }, { -1344, 10, -4 }, { 2028, 10, -3 }, { 12403, 10, -4 }, { -5754, 10, -4 }, { 4734, 10, -4 }, { -19471, 10, -4 }, { 14326, 10, -4 }, { -34434, 10, -4 }, { 328, 10, -4 }, { 546, 10, -4 }, { -11413, 10, -4 }, { 12712, 10, -4 }, { -11196, 10, -4 }, { 12927, 10, -4 }, { 975, 10, -4 }, { 655, 10, -4 }, { -7993, 10, -4 }, { -17884, 10, -4 }, { -14898, 10, -4 }, { 16425, 10, -4 }, { 8528, 10, -4 }, { 28154, 10, -4 }, { 25145, 10, -4 }, { -3978, 10, -4 }, { 17938, 10, -4 }, { -34014, 10, -4 }, { -40389, 10, -4 }, { -3894, 10, -3 }, { -2097, 10, -3 }, { 22263, 10, -4 }, { -20503, 10, -4 }, { 22405, 10, -4 }, { 1145, 10, -4 } }, z { { 2301, 10, -4 }, { -14382, 10, -4 }, { -7979, 10, -4 }, { 3663, 10, -4 }, { 7798, 10, -4 }, { 176, 10, -4 }, { -4161, 10, -4 }, { -1523, 10, -4 }, { 1166, 10, -4 }, { 6722, 10, -4 }, { 1168, 10, -4 }, { 3314, 10, -4 }, { 2384, 10, -4 }, { 237, 10, -4 }, { 72, 10, -3 }, { -102, 10, -3 }, { -5609, 10, -4 }, { -9604, 10, -4 }, { 215, 10, -3 }, { 2105, 10, -4 }, { 2712, 10, -4 }, { 1473, 10, -4 }, { 2688, 10, -4 }, { 1447, 10, -4 }, { 2055, 10, -4 }, { -12189, 10, -4 }, { 794, 10, -4 }, { -6406, 10, -4 }, { 10951, 10, -4 }, { 4973, 10, -4 }, { 17395, 10, -4 }, { 10895, 10, -4 }, { -6341, 10, -4 }, { 2305, 10, -4 }, { -8906, 10, -4 }, { -15234, 10, -4 }, { -15235, 10, -4 }, { 167, 10, -4 }, { 3158, 10, -4 }, { 1414, 10, -4 }, { 3153, 10, -4 }, { 1052, 10, -4 }, { 2056, 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 "0017203C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743205, 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 { 40689, 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 18335412522409867528", "10165383 225 18342455976406203744", "10411042 1 17836368151769170110", "10835480 77 18337666409382511933", "10906281 52 17969242125449519733", "11421498 54 16845300384459910802", "11719270 70 18342453725310603506", "11963148 33 18187358848469589570", "12236239 1 17775566446677869165", "12516196 113 18410012147938009545", "12596602 18 17703794725726499513", "12838862 33 18340469136723461688", "13383665 225 17969804985425257556", "13402501 40 18335139795294626993", "14117953 113 18408606954649540285", "14251764 18 18413392051514531753", "1454969 45 18408886269204855780", "14790565 3 18339645645828174228", "14840074 17 18412259558231237277", "15927050 60 17691129657440147620", "1813 80 17240490182773679669", "18681886 176 18341889740042938136", "21033650 10 15937539117997190709", "21197605 99 18339647866331885235", "21267235 1 18408047303241648484", "21344244 181 17632029572134047086", "21521721 280 18272089439635865424", "21623969 137 18411420609125937695", "22079108 93 18060131072753865680", "22224240 67 18271519883732377768", "22956985 138 17607511442103256714", "23557571 272 17458908128285709765", "23559900 14 18338793520280338569", "239999 70 18201445748689219406", "3004659 81 17676207982953843764", "3178227 256 18411987991612378424", "335352 9 18413392047325007774", "33824 294 18411138021900630810", "350125 39 18411136935722512204", "4073 2 18187370969151355939", "4093350 32 17131836443774825318", "4340502 62 18201720665150499028", "4461854 278 18198639915655176927", "5104073 3 18265884770945382928", "5486654 2 18342462577512325204", "5758199 1 18272370905859123976", "58260988 647 16557648339325432894", "59755656 215 18336268963935449358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49462, 10, -2 }, { 168, 10, -1 }, { 297, 10, -2 }, { 85, 10, -2 }, { 1322, 10, -2 }, { 144, 10, -2 }, { -18, 10, -2 }, { -22, 10, -1 }, { 361, 10, -2 }, { -148, 10, -2 }, { -92, 10, -2 }, { -4, 10, -2 }, { -14, 10, -2 }, { 63, 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 { 1036114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2806, 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, 19, 28, 22, 10, 18, 23, 26, 12, 29, 5, 3, 17, 9, 27, 21, 4, 20, 8, 16, 6, 25, 13, 14, 15, 24, 2, 11, 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 { "30", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.28", "19 0.54", "2 -0.38", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.43", "34 0.37", "35 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 78, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 20 21 22 23 24 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 11 } } }