PC-Compounds ::= { { id { id cid 56929247 }, 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 }, element { s, 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, 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, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 6, 9, 8, 15, 20, 44, 13, 7, 9, 7, 10, 12, 10, 14, 13, 28, 13, 17, 18, 14, 29, 30, 19, 31, 32, 20, 21, 22, 20, 33, 21, 34, 23, 24, 35, 36, 37, 38, 25, 39, 26, 40, 27, 41, 27, 42, 43 }, order { single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 44 }, conformers { { x { { -6426, 10, -4 }, { 38031, 10, -4 }, { -54764, 10, -4 }, { -3515, 10, -3 }, { -17058, 10, -4 }, { 4148, 10, -4 }, { -3388, 10, -4 }, { 24487, 10, -4 }, { -1975, 10, -3 }, { 18106, 10, -4 }, { -45255, 10, -4 }, { 3309, 10, -4 }, { -3296, 10, -3 }, { 17204, 10, -4 }, { 44924, 10, -4 }, { -67966, 10, -4 }, { -44408, 10, -4 }, { -57458, 10, -4 }, { 59576, 10, -4 }, { -55763, 10, -4 }, { -68814, 10, -4 }, { -80224, 10, -4 }, { 67925, 10, -4 }, { 64847, 10, -4 }, { 81544, 10, -4 }, { 78467, 10, -4 }, { 86815, 10, -4 }, { 23235, 10, -4 }, { -2284, 10, -4 }, { 22283, 10, -4 }, { 43583, 10, -4 }, { 4138, 10, -3 }, { -3501, 10, -3 }, { -58314, 10, -4 }, { -78242, 10, -4 }, { -82562, 10, -4 }, { -78748, 10, -4 }, { -88963, 10, -4 }, { 63937, 10, -4 }, { 58446, 10, -4 }, { 88045, 10, -4 }, { 8257, 10, -3 }, { 97419, 10, -4 }, { -45574, 10, -4 } }, y { { -18971, 10, -4 }, { 5202, 10, -4 }, { 26949, 10, -4 }, { -28495, 10, -4 }, { -986, 10, -4 }, { -7477, 10, -4 }, { 1378, 10, -4 }, { 3916, 10, -4 }, { -11388, 10, -4 }, { -6376, 10, -4 }, { -7556, 10, -4 }, { 11689, 10, -4 }, { -16327, 10, -4 }, { 12842, 10, -4 }, { -4259, 10, -4 }, { 8632, 10, -4 }, { 5815, 10, -4 }, { -12834, 10, -4 }, { -1025, 10, -4 }, { 1391, 10, -3 }, { -4739, 10, -4 }, { 17146, 10, -4 }, { -667, 10, -3 }, { 7633, 10, -4 }, { -3658, 10, -4 }, { 10647, 10, -4 }, { 5001, 10, -4 }, { -13635, 10, -4 }, { 18717, 10, -4 }, { 20809, 10, -4 }, { -14449, 10, -4 }, { -3825, 10, -4 }, { 10005, 10, -4 }, { -23208, 10, -4 }, { -9002, 10, -4 }, { 20941, 10, -4 }, { 25603, 10, -4 }, { 11569, 10, -4 }, { -1341, 10, -3 }, { 12118, 10, -4 }, { -8049, 10, -4 }, { 17393, 10, -4 }, { 735, 10, -3 }, { 2882, 10, -3 } }, z { { 7517, 10, -4 }, { -484, 10, -3 }, { 8887, 10, -4 }, { 408, 10, -3 }, { -7607, 10, -4 }, { 21, 10, -3 }, { -7554, 10, -4 }, { -57, 10, -2 }, { -66, 10, -4 }, { 127, 10, -3 }, { 152, 10, -3 }, { -14496, 10, -4 }, { 1892, 10, -4 }, { -13488, 10, -4 }, { 3303, 10, -4 }, { 845, 10, -4 }, { 5402, 10, -4 }, { -2699, 10, -4 }, { 3239, 10, -4 }, { 5064, 10, -4 }, { -3035, 10, -4 }, { 425, 10, -4 }, { -6404, 10, -4 }, { 12822, 10, -4 }, { -6464, 10, -4 }, { 1276, 10, -3 }, { 3117, 10, -4 }, { 7459, 10, -4 }, { -20606, 10, -4 }, { -18864, 10, -4 }, { -565, 10, -4 }, { 13689, 10, -4 }, { 89, 10, -2 }, { -5819, 10, -4 }, { -6358, 10, -4 }, { 10427, 10, -4 }, { -6373, 10, -4 }, { -3108, 10, -4 }, { -13939, 10, -4 }, { 20373, 10, -4 }, { -13976, 10, -4 }, { 20216, 10, -4 }, { 3068, 10, -4 }, { 11462, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364ABDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808511, 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 { 40669, 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 { "10050765 1 17753058485890176046", "100830 39 18412263909123486457", "10299344 5 17748827428039830278", "10666366 153 17846227640154245716", "10674148 151 18333448747418579202", "10906281 52 17822588169852924306", "10951579 204 18124898784340939076", "11135926 11 17676475151674495130", "11315181 36 18333452071259165475", "11973863 73 16443891783635971440", "11991303 11 15338824404882280884", "12104220 1 18410289186414139357", "125118 31 18340769334333320216", "12838862 33 18261381223258526725", "13383665 225 18262540117373078820", "13540713 5 17533792755771050942", "13885169 127 18342458144752524414", "13914758 101 18343585135913253082", "14251764 18 18186518812921264522", "14767858 380 12463570685814561089", "14856354 85 17822014237267298039", "15021287 119 16805044025308748117", "15131766 46 16914232256800101152", "15183329 4 17894911845409134606", "15301273 46 18343585140561687126", "15419008 47 17489864929826975800", "15461852 350 17704067430517148351", "1577012 14 18335976498180016395", "15849732 13 18060700606728446180", "15980000 95 17748829626853058660", "16087824 20 18041556932959113413", "17093844 174 18409448115605097339", "17324776 126 15000547682865740761", "18335252 114 15698277824767077608", "195137 175 18187374250675155484", "21033648 29 17987781017671612336", "21130935 74 18409728465738843610", "21150785 3 11024108754955427632", "21298829 104 18408887317187587651", "21304253 13 18335701671865557332", "21403212 168 17967811627047191451", "21521721 280 15430043184257949284", "21756936 100 18413668011895659279", "22224240 67 18408882945470094826", "23522609 53 17532678843571755372", "3178227 256 15647057058074849632", "335352 9 18040715904577647591", "3633792 109 17346045471856030478", "4017518 198 18201445779045174238", "4073 2 18261115231370048866", "4093350 32 18130506345424835462", "444735 82 18270398421376890200", "44802255 64 17060335211342336637", "484989 97 12894486928408599485", "5028188 123 18341618179064004798", "5047190 69 18343015567025813009", "5104073 3 17750239277609555744", "5219985 9 17240480317165437004", "5381727 24 18186523224997454827", "5385378 56 18040712524818479818", "5758199 1 18259703384855516442", "58083652 198 16805324430849547941", "58260988 114 16154286043429931147", "5969126 39 14117804587453114019", "6058803 2 17390243854811909686", "6328613 192 18187373176585223732", "636775 72 18343581845557659953", "636775 8 11095871693358775349", "6691757 9 18412549825708142259", "7226269 152 18343302539881811705", "999808 66 13406795518994803817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53691, 10, -2 }, { 2667, 10, -2 }, { 194, 10, -2 }, { 107, 10, -2 }, { 231, 10, -1 }, { 2, 10, -1 }, { 4, 10, -2 }, { -836, 10, -2 }, { -486, 10, -2 }, { -363, 10, -2 }, { -34, 10, -2 }, { 104, 10, -2 }, { -32, 10, -2 }, { 2, 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 { 1174687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2928, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 184, 247, 225, 69, 81, 205, 253, 186, 175, 29, 261, 211, 125, 154, 135, 240, 166, 146, 55, 84, 162, 163, 260, 259, 237, 153, 57, 191, 203, 201, 51, 190, 213, 156, 136, 150, 233, 137, 124, 228, 200, 239, 34, 86, 4, 54, 267, 105, 126, 217, 49, 41, 194, 204, 33, 58, 170, 143, 229, 236, 149, 195, 74, 269, 167, 220, 97, 104, 102, 209, 85, 133, 60, 254, 123, 23, 59, 216, 198, 214, 70, 100, 193, 264, 243, 255, 31, 231, 232, 174, 110, 168, 117, 11, 252, 144, 114, 127, 266, 67, 196, 87, 50, 256, 234, 80, 93, 215, 182, 169, 130, 111, 157, 36, 246, 30, 91, 151, 94, 53, 61, 96, 177, 140, 118, 148, 221, 172, 235, 5, 132, 64, 141, 47, 72, 66, 212, 161, 249, 18, 89, 245, 181, 210, 21, 241, 159, 119, 109, 108, 14, 145, 73, 27, 134, 250, 158, 78, 3, 45, 98, 178, 171, 122, 142, 199, 128, 9, 71, 257, 20, 83, 46, 42, 129, 25, 208, 48, 218, 37, 248, 77, 179, 164, 95, 6, 63, 12, 43, 116, 40, 251, 82, 26, 138, 147, 15, 202, 115, 44, 90, 155, 242, 24, 52, 188, 120, 32, 56, 227, 183, 224, 230, 75, 28, 176, 113, 62, 16, 121, 160, 10, 192, 197, 76, 88, 265, 68, 185, 106, 101, 206, 258, 187, 112, 207, 2, 263, 262, 173, 131, 99, 219, 8, 226, 180, 238, 79, 92, 103, 222, 35, 268, 19, 65, 7, 223, 39, 189, 13, 17, 38, 165, 22, 139, 152, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.15", "11 0.09", "12 -0.15", "13 0.57", "14 -0.15", "15 0.42", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.08", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.57", "6 0.04", "7 0.23", "8 0.08", "9 0.29" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 5 6 7 9 rings", "6 11 16 17 18 20 21 rings", "6 19 23 24 25 26 27 rings", "6 6 7 8 10 12 14 rings" } } }, count { heavy-atom 27, 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 13 } } }