PC-Compound ::= { id { id cid 3165710 }, 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 }, element { cl, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31 }, aid2 { 32, 10, 7, 8, 10, 13, 36, 6, 7, 12, 9, 10, 14, 9, 11, 33, 23, 24, 16, 34, 18, 19, 20, 35, 17, 21, 22, 20, 37, 25, 26, 21, 38, 22, 39, 42, 40, 41, 27, 43, 28, 44, 30, 45, 31, 46, 29, 47, 29, 48, 49, 32, 50, 32, 51 }, order { single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 102237, 10, -4 }, { -3646, 10, -4 }, { -48182, 10, -4 }, { 1455, 10, -4 }, { -26966, 10, -4 }, { -21326, 10, -4 }, { -40617, 10, -4 }, { -42356, 10, -4 }, { -29096, 10, -4 }, { -7312, 10, -4 }, { -51124, 10, -4 }, { -19367, 10, -4 }, { 15542, 10, -4 }, { -46214, 10, -4 }, { 43038, 10, -4 }, { -25221, 10, -4 }, { 57418, 10, -4 }, { 22081, 10, -4 }, { 22418, 10, -4 }, { -38662, 10, -4 }, { 3594, 10, -3 }, { 36278, 10, -4 }, { -52424, 10, -4 }, { -58338, 10, -4 }, { 6487, 10, -3 }, { 63821, 10, -4 }, { -60896, 10, -4 }, { -66811, 10, -4 }, { -6809, 10, -3 }, { 7873, 10, -3 }, { 77681, 10, -4 }, { 85137, 10, -4 }, { -24874, 10, -4 }, { -8836, 10, -4 }, { -56724, 10, -4 }, { -2673, 10, -4 }, { -19321, 10, -4 }, { 17382, 10, -4 }, { 17248, 10, -4 }, { 40749, 10, -4 }, { 41411, 10, -4 }, { -43312, 10, -4 }, { -46893, 10, -4 }, { -57462, 10, -4 }, { 60358, 10, -4 }, { 58406, 10, -4 }, { -61894, 10, -4 }, { -72415, 10, -4 }, { -74688, 10, -4 }, { 84424, 10, -4 }, { 82536, 10, -4 } }, y { { 8695, 10, -4 }, { -6323, 10, -4 }, { -7839, 10, -4 }, { -2276, 10, -4 }, { -1869, 10, -3 }, { -6359, 10, -4 }, { -18978, 10, -4 }, { 3863, 10, -4 }, { 5137, 10, -4 }, { -4921, 10, -4 }, { 1533, 10, -3 }, { -3051, 10, -3 }, { -74, 10, -3 }, { -31231, 10, -4 }, { 2262, 10, -4 }, { -42628, 10, -4 }, { 3819, 10, -4 }, { -1881, 10, -4 }, { 1864, 10, -4 }, { -42984, 10, -4 }, { -366, 10, -4 }, { 3378, 10, -4 }, { 2286, 10, -3 }, { 18926, 10, -4 }, { -2987, 10, -4 }, { 12134, 10, -4 }, { 33937, 10, -4 }, { 30004, 10, -4 }, { 37508, 10, -4 }, { -1479, 10, -4 }, { 13641, 10, -4 }, { 6834, 10, -4 }, { 14767, 10, -4 }, { -30551, 10, -4 }, { -31777, 10, -4 }, { -1376, 10, -4 }, { -51742, 10, -4 }, { -382, 10, -3 }, { 2683, 10, -4 }, { -101, 10, -3 }, { 5109, 10, -4 }, { -52395, 10, -4 }, { 2021, 10, -3 }, { 13181, 10, -4 }, { -9803, 10, -4 }, { 17869, 10, -4 }, { 39781, 10, -4 }, { 32785, 10, -4 }, { 46132, 10, -4 }, { -6895, 10, -4 }, { 20204, 10, -4 } }, z { { 529, 10, -4 }, { 19698, 10, -4 }, { -2976, 10, -4 }, { -2626, 10, -4 }, { 61, 10, -3 }, { 4147, 10, -4 }, { -2933, 10, -4 }, { 502, 10, -4 }, { 4111, 10, -4 }, { 7979, 10, -4 }, { 212, 10, -4 }, { 547, 10, -4 }, { -2188, 10, -4 }, { -6445, 10, -4 }, { -1326, 10, -4 }, { -3009, 10, -4 }, { -876, 10, -4 }, { 9955, 10, -4 }, { -13911, 10, -4 }, { -6509, 10, -4 }, { 10389, 10, -4 }, { -13476, 10, -4 }, { -11477, 10, -4 }, { 11617, 10, -4 }, { 8749, 10, -4 }, { -10065, 10, -4 }, { -1176, 10, -3 }, { 11331, 10, -4 }, { -358, 10, -4 }, { 9188, 10, -4 }, { -9627, 10, -4 }, { 0, 10, 0 }, { 6832, 10, -4 }, { 3246, 10, -4 }, { -9227, 10, -4 }, { -1189, 10, -3 }, { -3045, 10, -4 }, { 19472, 10, -4 }, { -23431, 10, -4 }, { 20113, 10, -4 }, { -22895, 10, -4 }, { -9297, 10, -4 }, { -20458, 10, -4 }, { 2081, 10, -3 }, { 15908, 10, -4 }, { -17538, 10, -4 }, { -20861, 10, -4 }, { 20209, 10, -4 }, { -579, 10, -4 }, { 16699, 10, -4 }, { -16806, 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 "00304E0E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1200312, 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 { 4063, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18272092670152573777", "10190206 1 18341320151315107375", "10369192 42 18337958879665326613", "10411042 1 17979634869235003719", "105312 117 18341333310699068135", "10835480 77 18059860536932062420", "11181472 205 18340494349257857152", "11297750 10 17771337862792431931", "11315181 36 18188489189166146838", "11443803 9 18261391123257799089", "11475781 23 18272097058934105500", "11578821 258 18271242842017771480", "12082328 90 18411417345447055046", "12895837 130 18188218683757540837", "13690498 29 18127688442882630391", "14294032 229 18261386732994490877", "15021287 119 17095525114610469893", "15152005 290 18338233761687902725", "15183329 4 17313655062536209562", "15419008 91 17917135205085579544", "15439362 3 18195246616259268151", "1577012 14 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{ 53, 10, -2 }, { -1481, 10, -2 }, { 97, 10, -2 }, { 12, 10, -2 }, { -36, 10, -2 }, { -14, 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 { 1442416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 341, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 2, 3, 4, 6, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "47", "1 -0.18", "10 0.54", "12 -0.15", "13 0.12", "14 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 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}, count { heavy-atom 32, 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 2 } }