PC-Compound ::= { id { id cid 5966602 }, 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 { s, 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, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 9, 13, 15, 16, 29, 51, 29, 32, 33, 32, 9, 14, 9, 11, 12, 11, 18, 19, 34, 29, 35, 36, 14, 22, 23, 20, 21, 17, 37, 38, 24, 25, 20, 39, 21, 40, 41, 42, 26, 43, 27, 44, 30, 45, 31, 46, 27, 47, 48, 30, 31, 32, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 34, rbottom 10, parity opposite, type planar } }, 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 { { 60451, 10, -4 }, { -28249, 10, -4 }, { 22555, 10, -4 }, { 30444, 10, -4 }, { -97582, 10, -4 }, { -97392, 10, -4 }, { 56663, 10, -4 }, { 36641, 10, -4 }, { 50558, 10, -4 }, { 13129, 10, -4 }, { 27785, 10, -4 }, { 30591, 10, -4 }, { 74329, 10, -4 }, { 70303, 10, -4 }, { -14681, 10, -4 }, { -35126, 10, -4 }, { -49844, 10, -4 }, { 5792, 10, -4 }, { 6561, 10, -4 }, { -8112, 10, -4 }, { -7343, 10, -4 }, { 87804, 10, -4 }, { 80136, 10, -4 }, { -5557, 10, -3 }, { -57799, 10, -4 }, { 97332, 10, -4 }, { 9357, 10, -3 }, { -77204, 10, -4 }, { 28144, 10, -4 }, { -6925, 10, -3 }, { -71478, 10, -4 }, { -91468, 10, -4 }, { -111688, 10, -4 }, { 31407, 10, -4 }, { 37447, 10, -4 }, { 21189, 10, -4 }, { -31846, 10, -4 }, { -33421, 10, -4 }, { 10778, 10, -4 }, { 12145, 10, -4 }, { -1315, 10, -3 }, { -12406, 10, -4 }, { 90815, 10, -4 }, { 77307, 10, -4 }, { -49476, 10, -4 }, { -53446, 10, -4 }, { 107819, 10, -4 }, { 10112, 10, -3 }, { -73509, 10, -4 }, { -77276, 10, -4 }, { 207, 10, -2 }, { -113855, 10, -4 }, { -116931, 10, -4 }, { -115062, 10, -4 } }, y { { -13175, 10, -4 }, { 517, 10, -3 }, { -35612, 10, -4 }, { -23851, 10, -4 }, { 1033, 10, -3 }, { -10684, 10, -4 }, { 12196, 10, -4 }, { -1425, 10, -4 }, { 581, 10, -4 }, { 7377, 10, -4 }, { 816, 10, -3 }, { -14006, 10, -4 }, { -2962, 10, -4 }, { 10328, 10, -4 }, { 5894, 10, -4 }, { -342, 10, -4 }, { -573, 10, -4 }, { 2091, 10, -4 }, { 1192, 10, -3 }, { 135, 10, -3 }, { 11179, 10, -4 }, { -6459, 10, -4 }, { 20458, 10, -4 }, { -11734, 10, -4 }, { 10375, 10, -4 }, { 3758, 10, -4 }, { 17048, 10, -4 }, { -1001, 10, -4 }, { -24683, 10, -4 }, { -11948, 10, -4 }, { 1016, 10, -3 }, { -1229, 10, -4 }, { 11309, 10, -4 }, { 17369, 10, -4 }, { -17989, 10, -4 }, { -11979, 10, -4 }, { -10643, 10, -4 }, { 5738, 10, -4 }, { -1466, 10, -4 }, { 16067, 10, -4 }, { -2844, 10, -4 }, { 14732, 10, -4 }, { -16814, 10, -4 }, { 30873, 10, -4 }, { -20315, 10, -4 }, { 19137, 10, -4 }, { 1267, 10, -4 }, { 2486, 10, -3 }, { -20739, 10, -4 }, { 18909, 10, -4 }, { -42687, 10, -4 }, { 10682, 10, -4 }, { 342, 10, -3 }, { 21019, 10, -4 } }, z { { 113, 10, -4 }, { -2807, 10, -4 }, { -5394, 10, -4 }, { 12402, 10, -4 }, { 1275, 10, -4 }, { -8123, 10, -4 }, { -2564, 10, -4 }, { -3617, 10, -4 }, { -2222, 10, -4 }, { -381, 10, -4 }, { 478, 10, -4 }, { -9992, 10, -4 }, { 768, 10, -4 }, { -863, 10, -4 }, { -2011, 10, -4 }, { 8413, 10, -4 }, { 5506, 10, -4 }, { 10239, 10, -4 }, { -11818, 10, -4 }, { 9424, 10, -4 }, { -12633, 10, -4 }, { 2592, 10, -4 }, { -656, 10, -4 }, { -595, 10, -4 }, { 8892, 10, -4 }, { 2759, 10, -4 }, { 1158, 10, -4 }, { 77, 10, -4 }, { 432, 10, -4 }, { -3309, 10, -4 }, { 6178, 10, -4 }, { -2753, 10, -4 }, { -968, 10, -4 }, { 5019, 10, -4 }, { -1757, 10, -3 }, { -15208, 10, -4 }, { 10345, 10, -4 }, { 17396, 10, -4 }, { 19224, 10, -4 }, { -20175, 10, -4 }, { 18063, 10, -4 }, { -21567, 10, -4 }, { 3848, 10, -4 }, { -1897, 10, -4 }, { -3305, 10, -4 }, { 13625, 10, -4 }, { 4159, 10, -4 }, { 1314, 10, -4 }, { -8073, 10, -4 }, { 8983, 10, -4 }, { 1142, 10, -4 }, { -11673, 10, -4 }, { 4506, 10, -4 }, { 275, 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 "005B0B0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 98915, 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 { 50878, 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 17060621096448664764", "10050765 1 18122627146109612256", "10162869 55 18411417340687812037", "10165383 225 18413107282418996896", "10299344 5 18272369776045114142", "10580692 12 18408886214372873133", "106641 1 16486974002964131112", "10674148 151 17894348878856281393", "10883706 142 10809344439042561841", "10904742 90 18202565086034077550", "11135609 127 18261678193612442124", "11315181 36 18131637790539866385", "12013929 94 18201719596342348535", "12089408 11 18131354090173977705", "12144603 126 18201719544617812823", "12522641 33 18407762534526532770", "12643181 29 17313107484001364955", "12838862 33 17749382689368899738", "14117953 113 18114190735324048886", "14118638 360 16081358614622755904", "14251764 46 18411136943694820032", "15061470 23 18412260640711500353", "15065858 18 18040433313067214561", "15183329 4 18412546488581577419", "15264996 74 17988076816080581199", "15347591 1 18121215381395046448", "15510794 2 18041284339831761139", "15840311 113 18273216430923778540", "16120349 18 18410855490589188900", "19315958 150 18342182146012539015", "20771845 140 16988555755197609638", "21362267 313 18269554940252048680", "21792934 111 17531247283790934236", "21792961 116 14273731855269663437", "22224240 67 18410293627741982738", "232437 2 18410856559645064327", "23378982 100 16806464676237440099", "24771293 8 18335146370942739981", "249057 3 7853569102063540888", "395649 100 18335983177091798099", "4325135 7 18409167714596888274", "4874694 18 18410011035989840315", "59520757 100 17023478554750396330", "59521120 56 17632003265164252062", "6081469 158 14417847039240274022", "6126387 218 18333449829534351869", "6523845 18 13830130576863820321", "6691757 9 17132122377228776327", "67123 10 18343865523994413497", "9663363 56 17240198842489204789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64865, 10, -2 }, { 3822, 10, -2 }, { 204, 10, -2 }, { 94, 10, -2 }, { 4233, 10, -2 }, { 146, 10, -2 }, { -1, 10, -2 }, { -959, 10, -2 }, { 29, 10, -2 }, { -264, 10, -2 }, { -14, 10, -2 }, { 27, 10, -2 }, { 1, 10, -2 }, { -6, 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 { 1404791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3559, 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 "2010.05.05" }, value ivec { 1, 18, 17, 19, 12, 15, 13, 14, 6, 11, 4, 7, 9, 10, 5, 8, 16, 2, 3 } } } } }, 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 -0.08", "10 0.03", "11 -0.18", "12 0.2", "13 0.04", "14 0.23", "15 0.08", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 0.66", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.63", "33 0.28", "34 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.33" } }, { 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 "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 29 anion", "5 1 7 9 13 14 rings", "6 10 15 18 19 20 21 rings", "6 13 14 22 23 26 27 rings", "6 17 24 25 28 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }