PC-Compounds ::= { { id { id cid 11435581 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 14 }, aid2 { 5, 10, 10, 11, 13, 6, 7, 8, 15, 16, 17, 18, 19, 20, 21, 22, 23, 10, 11, 24, 25, 12, 13, 26, 27, 14, 28, 29, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 21578, 10, -4 }, { 11493, 10, -4 }, { -15379, 10, -4 }, { -41504, 10, -4 }, { 34446, 10, -4 }, { 35421, 10, -4 }, { 44953, 10, -4 }, { 35936, 10, -4 }, { -1795, 10, -4 }, { 10878, 10, -4 }, { -14902, 10, -4 }, { -27432, 10, -4 }, { -40657, 10, -4 }, { -53035, 10, -4 }, { 31597, 10, -4 }, { 45867, 10, -4 }, { 3003, 10, -3 }, { 43958, 10, -4 }, { 4361, 10, -3 }, { 55131, 10, -4 }, { 30385, 10, -4 }, { 46434, 10, -4 }, { 32611, 10, -4 }, { -1702, 10, -4 }, { -1698, 10, -4 }, { -27312, 10, -4 }, { -26991, 10, -4 }, { -61912, 10, -4 }, { -52686, 10, -4 }, { -53646, 10, -4 } }, y { { 8031, 10, -4 }, { -12692, 10, -4 }, { -12235, 10, -4 }, { -11033, 10, -4 }, { 1773, 10, -4 }, { -6587, 10, -4 }, { 12853, 10, -4 }, { -7022, 10, -4 }, { 7702, 10, -4 }, { -485, 10, -4 }, { 4, 10, -3 }, { 8602, 10, -4 }, { 1232, 10, -4 }, { 9823, 10, -4 }, { -1028, 10, -4 }, { -9211, 10, -4 }, { -16086, 10, -4 }, { 19165, 10, -4 }, { 19461, 10, -4 }, { 8826, 10, -4 }, { -16428, 10, -4 }, { -9837, 10, -4 }, { -1705, 10, -4 }, { 13716, 10, -4 }, { 14266, 10, -4 }, { 14689, 10, -4 }, { 15131, 10, -4 }, { 3479, 10, -4 }, { 16393, 10, -4 }, { 15744, 10, -4 } }, z { { 25, 10, -3 }, { -29, 10, -4 }, { -175, 10, -4 }, { 174, 10, -4 }, { -119, 10, -4 }, { -12873, 10, -4 }, { -14, 10, -3 }, { 12287, 10, -4 }, { 512, 10, -4 }, { 253, 10, -4 }, { 263, 10, -4 }, { 27, 10, -3 }, { -158, 10, -4 }, { -516, 10, -4 }, { -21513, 10, -4 }, { -14932, 10, -4 }, { -12505, 10, -4 }, { 8765, 10, -4 }, { -8781, 10, -4 }, { -409, 10, -4 }, { 11885, 10, -4 }, { 13742, 10, -4 }, { 21278, 10, -4 }, { 9667, 10, -4 }, { -8259, 10, -4 }, { 9373, 10, -4 }, { -8511, 10, -4 }, { -1258, 10, -4 }, { -9242, 10, -4 }, { 8647, 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 "00AE7E3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 254097, 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 { 30478, 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 { "11062470 55 18259984877001273473", "11401426 45 18411696591314373325", "14123238 8 18409728482385111405", "15375358 24 18343585139992117679", "17834072 33 17774999137232526277", "17834076 25 18131632287626567049", "18186145 218 18333729113244077332", "190213 19 17846780702243534009", "200 152 17561361782114904405", "20279233 1 18202008737365904798", "20281389 69 17822007550662757285", "20645477 70 17560809784127803990", "212847 35 18410852148977733520", "22485316 2 18259701207428039513", "23402539 116 18341323453284919541", "23402655 69 18202282489764583485", "23559900 14 18272937107213350158", "300161 21 18040990748324916545", "4047638 21 18334016090385117384", "42 15 17822005389470585882", "42788 4 18410573989752561921", "4990 188 18130794433938343534", "5104073 3 18408603673479051697", "522135 26 17603586301106936146", "5374978 207 18259697883218642408", "77779 3 18412546509249103629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26464, 10, -2 }, { 1081, 10, -2 }, { 124, 10, -2 }, { 84, 10, -2 }, { 647, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { -184, 10, -2 }, { -14, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { -88, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 512584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1598, 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, 190, 55, 178, 68, 14, 213, 48, 138, 141, 224, 104, 127, 111, 82, 157, 197, 140, 10, 24, 187, 230, 95, 26, 3, 221, 62, 128, 199, 89, 19, 137, 215, 80, 65, 227, 217, 232, 120, 201, 73, 212, 71, 69, 169, 216, 156, 98, 174, 208, 145, 214, 47, 200, 23, 92, 206, 9, 180, 165, 168, 32, 91, 117, 12, 223, 56, 49, 90, 136, 184, 58, 186, 15, 205, 159, 126, 115, 185, 84, 54, 231, 134, 183, 143, 114, 135, 107, 63, 198, 196, 8, 116, 88, 83, 210, 175, 60, 99, 103, 18, 81, 93, 225, 66, 27, 194, 64, 5, 219, 96, 218, 220, 153, 124, 167, 151, 2, 21, 59, 77, 188, 85, 109, 164, 203, 46, 155, 123, 226, 181, 162, 28, 29, 34, 207, 211, 131, 173, 94, 192, 16, 112, 132, 146, 149, 166, 17, 33, 43, 30, 78, 160, 67, 130, 31, 139, 150, 144, 75, 70, 6, 182, 7, 152, 102, 222, 172, 50, 189, 118, 100, 177, 158, 193, 51, 161, 119, 171, 228, 179, 87, 176, 4, 86, 37, 106, 25, 195, 170, 40, 142, 110, 72, 148, 74, 22, 122, 61, 44, 36, 202, 163, 76, 147, 20, 52, 113, 191, 97, 154, 38, 39, 125, 79, 105, 129, 133, 108, 11, 13, 209, 42, 204, 229, 57, 121, 41, 35, 101, 45, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "10 0.66", "11 0.45", "12 0.12", "13 0.45", "14 0.06", "2 -0.57", "3 -0.57", "4 -0.57", "5 0.28", "9 0.12" } }, { 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 { 6, 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 { "6", "1 12 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 anion", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 14, 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 } } }