PC-Compounds ::= { { id { id cid 53525656 }, 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 }, element { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 19, 24, 6, 9, 11, 10, 13, 32, 7, 10, 25, 8, 26, 27, 9, 28, 29, 30, 31, 12, 14, 15, 19, 33, 34, 16, 35, 18, 36, 17, 20, 18, 21, 37, 22, 38, 39, 40, 41, 42, 43, 23, 44, 24, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { -15062, 10, -4 }, { 1172, 10, -4 }, { -43738, 10, -4 }, { 4743, 10, -4 }, { -309, 10, -2 }, { -8284, 10, -4 }, { -6693, 10, -4 }, { 3956, 10, -4 }, { 13277, 10, -4 }, { -18222, 10, -4 }, { 8468, 10, -4 }, { 22294, 10, -4 }, { -42317, 10, -4 }, { 25427, 10, -4 }, { 323, 10, -2 }, { 38566, 10, -4 }, { 48573, 10, -4 }, { 45439, 10, -4 }, { -44183, 10, -4 }, { 41682, 10, -4 }, { 62713, 10, -4 }, { -46328, 10, -4 }, { -47261, 10, -4 }, { -45621, 10, -4 }, { -1086, 10, -3 }, { -2889, 10, -4 }, { -15965, 10, -4 }, { -626, 10, -4 }, { 9117, 10, -4 }, { 20981, 10, -4 }, { 18097, 10, -4 }, { -32393, 10, -4 }, { -41113, 10, -4 }, { -51154, 10, -4 }, { 17578, 10, -4 }, { 29966, 10, -4 }, { 53111, 10, -4 }, { 48894, 10, -4 }, { 45716, 10, -4 }, { 32742, 10, -4 }, { 6343, 10, -3 }, { 66611, 10, -4 }, { 69284, 10, -4 }, { -47121, 10, -4 }, { -48921, 10, -4 }, { -45532, 10, -4 } }, y { { -8618, 10, -4 }, { 5381, 10, -4 }, { 16283, 10, -4 }, { -14425, 10, -4 }, { -13182, 10, -4 }, { -20391, 10, -4 }, { -35034, 10, -4 }, { -34638, 10, -4 }, { -23541, 10, -4 }, { -13358, 10, -4 }, { -2171, 10, -4 }, { 2195, 10, -4 }, { -7206, 10, -4 }, { 9754, 10, -4 }, { -1232, 10, -4 }, { 13886, 10, -4 }, { 10461, 10, -4 }, { 2902, 10, -4 }, { 7155, 10, -4 }, { 21964, 10, -4 }, { 14761, 10, -4 }, { 13375, 10, -4 }, { 27214, 10, -4 }, { 28463, 10, -4 }, { -19137, 10, -4 }, { -40771, 10, -4 }, { -39725, 10, -4 }, { -3198, 10, -3 }, { -44197, 10, -4 }, { -27394, 10, -4 }, { -18357, 10, -4 }, { -17377, 10, -4 }, { -8055, 10, -4 }, { -12976, 10, -4 }, { 12384, 10, -4 }, { -7124, 10, -4 }, { 142, 10, -4 }, { 16729, 10, -4 }, { 3175, 10, -3 }, { 23771, 10, -4 }, { 25683, 10, -4 }, { 10648, 10, -4 }, { 11269, 10, -4 }, { 856, 10, -3 }, { 3527, 10, -3 }, { 36874, 10, -4 } }, z { { 14416, 10, -4 }, { -1432, 10, -3 }, { 10606, 10, -4 }, { -2593, 10, -4 }, { -2026, 10, -4 }, { -5217, 10, -4 }, { -1297, 10, -4 }, { 9641, 10, -4 }, { 502, 10, -3 }, { 3535, 10, -4 }, { -7941, 10, -4 }, { -5621, 10, -4 }, { 4513, 10, -4 }, { 5675, 10, -4 }, { -14715, 10, -4 }, { 7879, 10, -4 }, { -1216, 10, -4 }, { -12513, 10, -4 }, { 548, 10, -4 }, { 20051, 10, -4 }, { 937, 10, -4 }, { -11532, 10, -4 }, { -8715, 10, -4 }, { 4886, 10, -4 }, { -1579, 10, -3 }, { -9837, 10, -4 }, { 2132, 10, -4 }, { 1924, 10, -3 }, { 10896, 10, -4 }, { -1746, 10, -4 }, { 13353, 10, -4 }, { -11157, 10, -4 }, { 15367, 10, -4 }, { 1599, 10, -4 }, { 1273, 10, -3 }, { -23546, 10, -4 }, { -19697, 10, -4 }, { 2641, 10, -3 }, { 17256, 10, -4 }, { 26122, 10, -4 }, { 1173, 10, -4 }, { 10304, 10, -4 }, { -7105, 10, -4 }, { -21174, 10, -4 }, { -15719, 10, -4 }, { 11664, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330BC9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 532318, 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 { 35522, 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 { "10382601 240 17677332697481289763", "11135609 201 18272662225301401579", "11725454 13 18060137677880791030", "12107183 9 18261943090869432402", "12403259 415 18343031007521951097", "12422481 6 17532076216451483084", "12596602 18 16661213683833068441", "12623949 98 12685093648965898384", "12633257 1 16225768544618062787", "12769317 202 18272647913716288960", "12788726 201 17392778254868276170", "13103583 49 15502381114647552333", "13544653 18 12035446159737605919", "13878862 14 17755563968364373413", "14178342 30 17968387826743177747", "14251764 38 18271246131033804889", "14347329 18 18261971707772490092", "14466204 15 18334857225201865820", "14739800 52 18341316817359981001", "14790565 3 18187655751184592156", "14848178 96 18339360769057861053", "14950920 106 15213309642112856277", "15420108 30 18335973199571377143", "1601671 61 18040442079111563132", "20739085 24 17822858559054664814", "21033648 144 17559394858612674496", "21033648 29 18340768229682576616", "21279426 13 18342466894043998950", "212916 134 18336539512346606082", "21304253 13 17832415406844674002", "22393880 68 18343304726077999183", "23379529 103 8862653638207799041", "23559900 14 18201168749595730862", "2838139 119 17203613696280322952", "3459 39 18337657685723418736", "350125 39 18189053097609288878", "376196 1 18343865519768368982", "4280585 95 10591766450154461030", "469060 322 18189639270682865337", "5104073 3 18115314367393161875", "5283173 99 18201155563413239632", "5309563 4 9691049303656577949", "5385378 56 18264497195823679339", "6328613 192 18263649627431816988", "7226269 152 18272653471947451440", "79837 15 18114752641247587115", "84936 182 18269556048654447099", "9862522 239 17895459376424429293", "9981440 41 18333454240202118763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46634, 10, -2 }, { 1248, 10, -2 }, { 372, 10, -2 }, { 138, 10, -2 }, { 9, 10, -1 }, { 209, 10, -2 }, { -12, 10, -2 }, { -1318, 10, -2 }, { -6, 10, -2 }, { -261, 10, -2 }, { -93, 10, -2 }, { 77, 10, -2 }, { -45, 10, -2 }, { 116, 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 { 998582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 110, 7, 167, 143, 49, 174, 141, 90, 170, 86, 113, 120, 61, 9, 13, 182, 69, 188, 142, 39, 191, 105, 159, 30, 130, 37, 183, 195, 126, 83, 173, 169, 81, 103, 85, 63, 164, 133, 58, 177, 27, 109, 57, 45, 136, 34, 181, 65, 150, 114, 184, 36, 75, 156, 17, 111, 79, 91, 176, 47, 101, 18, 118, 179, 187, 87, 116, 54, 71, 180, 154, 146, 20, 171, 11, 178, 134, 107, 25, 119, 185, 99, 55, 29, 96, 100, 168, 52, 70, 6, 196, 40, 84, 155, 74, 32, 132, 16, 138, 135, 44, 145, 160, 28, 128, 117, 2, 4, 158, 12, 67, 121, 175, 10, 38, 197, 53, 153, 95, 127, 131, 123, 68, 102, 139, 23, 88, 42, 14, 137, 172, 62, 147, 15, 31, 192, 157, 94, 194, 21, 77, 72, 125, 19, 3, 189, 82, 8, 151, 199, 80, 26, 108, 46, 124, 190, 104, 97, 66, 98, 93, 129, 148, 43, 89, 24, 166, 198, 76, 92, 186, 162, 51, 193, 41, 50, 165, 35, 152, 115, 59, 122, 56, 22, 33, 149, 112, 5, 73, 64, 78, 48, 60, 163, 144, 161, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.57", "11 0.54", "12 0.09", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.04", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.28", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.36", "9 0.3" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 3 19 22 23 24 rings", "5 4 6 7 8 9 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }