PC-Compound ::= { id { id cid 2814338 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 15, 21, 18, 26, 14, 18, 27, 54, 27, 8, 10, 14, 9, 13, 11, 12, 11, 18, 34, 15, 35, 16, 36, 17, 16, 37, 19, 20, 22, 27, 24, 38, 23, 39, 40, 25, 41, 28, 29, 25, 42, 43, 30, 44, 45, 31, 46, 32, 47, 48, 49, 50, 33, 51, 33, 52, 53 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 36716, 10, -4 }, { -34265, 10, -4 }, { -39992, 10, -4 }, { -33868, 10, -4 }, { -26322, 10, -4 }, { -36766, 10, -4 }, { -17581, 10, -4 }, { -4372, 10, -4 }, { 3836, 10, -4 }, { -17473, 10, -4 }, { -4553, 10, -4 }, { 17784, 10, -4 }, { 1186, 10, -4 }, { -29193, 10, -4 }, { 2325, 10, -3 }, { 15042, 10, -4 }, { -29293, 10, -4 }, { -28941, 10, -4 }, { -30457, 10, -4 }, { -28202, 10, -4 }, { 44563, 10, -4 }, { -3053, 10, -3 }, { 59048, 10, -4 }, { -28274, 10, -4 }, { -29437, 10, -4 }, { -45795, 10, -4 }, { -31618, 10, -4 }, { 64727, 10, -4 }, { 66659, 10, -4 }, { -50081, 10, -4 }, { 7819, 10, -3 }, { 80123, 10, -4 }, { 85887, 10, -4 }, { -1449, 10, -4 }, { 23607, 10, -4 }, { -4649, 10, -4 }, { 19378, 10, -4 }, { -27287, 10, -4 }, { 4179, 10, -3 }, { 43299, 10, -4 }, { -31555, 10, -4 }, { -27427, 10, -4 }, { -29522, 10, -4 }, { -53904, 10, -4 }, { -43307, 10, -4 }, { 58821, 10, -4 }, { 6227, 10, -3 }, { -58893, 10, -4 }, { -52406, 10, -4 }, { -41991, 10, -4 }, { 82678, 10, -4 }, { 86117, 10, -4 }, { 96369, 10, -4 }, { -27146, 10, -4 } }, y { { -3433, 10, -4 }, { 31191, 10, -4 }, { 3117, 10, -4 }, { 31929, 10, -4 }, { -23343, 10, -4 }, { -5386, 10, -4 }, { 5484, 10, -4 }, { 1107, 10, -4 }, { 12462, 10, -4 }, { 19303, 10, -4 }, { 23795, 10, -4 }, { 10904, 10, -4 }, { -11807, 10, -4 }, { -2521, 10, -4 }, { -1914, 10, -4 }, { -13105, 10, -4 }, { -17258, 10, -4 }, { 2782, 10, -3 }, { -23874, 10, -4 }, { -24544, 10, -4 }, { 8467, 10, -4 }, { -37818, 10, -4 }, { 4734, 10, -4 }, { -38488, 10, -4 }, { -45124, 10, -4 }, { 39687, 10, -4 }, { -16525, 10, -4 }, { 3138, 10, -4 }, { 2901, 10, -4 }, { 42202, 10, -4 }, { -335, 10, -4 }, { -573, 10, -4 }, { -219, 10, -3 }, { 34161, 10, -4 }, { 20032, 10, -4 }, { -20873, 10, -4 }, { -23058, 10, -4 }, { -19481, 10, -4 }, { 14596, 10, -4 }, { 14395, 10, -4 }, { -43292, 10, -4 }, { -44176, 10, -4 }, { -55981, 10, -4 }, { 3479, 10, -3 }, { 49183, 10, -4 }, { 4532, 10, -4 }, { 4107, 10, -4 }, { 48667, 10, -4 }, { 32762, 10, -4 }, { 46922, 10, -4 }, { -1602, 10, -4 }, { -2027, 10, -4 }, { -4898, 10, -4 }, { -18329, 10, -4 } }, z { { -415, 10, -4 }, { 4685, 10, -4 }, { -8115, 10, -4 }, { -18234, 10, -4 }, { 29307, 10, -4 }, { 20081, 10, -4 }, { -6002, 10, -4 }, { -4545, 10, -4 }, { -4064, 10, -4 }, { -6292, 10, -4 }, { -5192, 10, -4 }, { -2643, 10, -4 }, { -3744, 10, -4 }, { -6682, 10, -4 }, { -1783, 10, -4 }, { -2343, 10, -4 }, { -5945, 10, -4 }, { -7578, 10, -4 }, { 6268, 10, -4 }, { -17778, 10, -4 }, { 94, 10, -4 }, { 6648, 10, -4 }, { 1292, 10, -4 }, { -17396, 10, -4 }, { -5184, 10, -4 }, { 4674, 10, -4 }, { 18797, 10, -4 }, { 13883, 10, -4 }, { -10198, 10, -4 }, { 18973, 10, -4 }, { 14999, 10, -4 }, { -9083, 10, -4 }, { 3517, 10, -4 }, { -5158, 10, -4 }, { -2273, 10, -4 }, { -4136, 10, -4 }, { -1695, 10, -4 }, { -27353, 10, -4 }, { 8773, 10, -4 }, { -9065, 10, -4 }, { 15981, 10, -4 }, { -26608, 10, -4 }, { -4894, 10, -4 }, { -828, 10, -4 }, { -186, 10, -4 }, { 22895, 10, -4 }, { -20064, 10, -4 }, { 19337, 10, -4 }, { 24012, 10, -4 }, { 24646, 10, -4 }, { 24807, 10, -4 }, { -18023, 10, -4 }, { 4385, 10, -4 }, { 37699, 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 "002AF18200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1088189, 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 { 50897, 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 { "10290309 65 17977100159033695372", "10319688 45 18124872610498980726", "10411042 1 18122339353088816719", "10675989 125 17329421749302816212", "11445158 3 16342012316037910080", "12788726 201 18337935862640019007", "12988421 55 18122904222940410117", "13140716 1 18195530526777341037", "13782708 43 18272649095935004094", "14844126 61 18408600392187496259", "14856354 85 17458644309950986889", "16087824 20 18409721856458447277", "16114785 44 18271812277064645827", "17844677 252 18339078298281708052", "18927931 339 18334858359310641566", "20101258 96 18335702805298885021", "23522609 53 17968960647074901236", "249057 25 12607393426348366912", "3383291 50 18411981373727235807", "4073 2 18412263909803357814", "4409770 3 18408595972945451007", "44802255 64 17023452059165211991", "4616759 239 18059561478612528464", "484985 159 18263074565217057247", "4918590 53 17203316850279856394", "4938544 92 18273220793707789344", "5080951 261 18188196654722437172", "5104073 3 18335696093087408474", "57527306 92 15698010596375976515", "58260988 114 16733563696761832185", "6691757 9 18411138000637219845", "6698420 124 17915468198706393640", "70634741 139 16081940402893535858", "9896288 288 18410018719469925603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63893, 10, -2 }, { 1778, 10, -2 }, { 522, 10, -2 }, { 175, 10, -2 }, { 554, 10, -1 }, { 22, 10, -2 }, { 92, 10, -2 }, { 324, 10, -2 }, { 391, 10, -2 }, { -1485, 10, -2 }, { 12, 10, -2 }, { -165, 10, -2 }, { -48, 10, -2 }, { -65, 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 { 1408145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3434, 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, 76, 17, 77, 36, 20, 10, 46, 63, 9, 26, 52, 7, 70, 73, 64, 86, 78, 28, 39, 27, 91, 92, 87, 5, 51, 80, 25, 85, 56, 43, 40, 48, 75, 90, 23, 31, 54, 60, 66, 15, 69, 18, 79, 72, 35, 68, 12, 82, 2, 29, 57, 89, 37, 65, 19, 42, 13, 22, 59, 44, 47, 24, 53, 84, 58, 81, 21, 30, 88, 6, 83, 74, 3, 49, 62, 11, 45, 71, 34, 32, 14, 61, 33, 41, 38, 8, 50, 16, 4, 55, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.36", "10 -0.24", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.49", "15 0.08", "16 -0.15", "17 0.09", "18 0.81", "19 0.09", "2 -0.43", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.28", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.57", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 0.29", "8 -0.15" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 27 anion", "5 7 8 9 10 11 rings", "6 17 19 20 22 24 25 rings", "6 23 28 29 31 32 33 rings", "6 8 9 12 13 15 16 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 } }