PC-Compounds ::= { { id { id cid 15603286 }, 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 }, element { cl, s, f, f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 7, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 8, 9, 11, 13, 26, 27, 27, 27, 19, 27, 16, 16, 30, 15, 17, 18, 15, 28, 16, 22, 23, 29, 20, 31, 21, 32, 20, 21, 33, 34, 24, 25, 35, 26, 36, 26, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 2, lbottom 28, right 15, rtop 29, rbottom 12, 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 }, conformers { { x { { 17027, 10, -4 }, { 1553, 10, -3 }, { 64665, 10, -4 }, { -50291, 10, -4 }, { -67464, 10, -4 }, { -682, 10, -2 }, { -54687, 10, -4 }, { 15517, 10, -4 }, { 19365, 10, -4 }, { 22128, 10, -4 }, { 26037, 10, -4 }, { -17879, 10, -4 }, { -66, 10, -4 }, { 37399, 10, -4 }, { -4983, 10, -4 }, { 27883, 10, -4 }, { -19529, 10, -4 }, { -28601, 10, -4 }, { -42621, 10, -4 }, { -31899, 10, -4 }, { -40972, 10, -4 }, { 33286, 10, -4 }, { 50431, 10, -4 }, { 42557, 10, -4 }, { 59699, 10, -4 }, { 55763, 10, -4 }, { -60096, 10, -4 }, { -5388, 10, -4 }, { 989, 10, -4 }, { 30734, 10, -4 }, { -11273, 10, -4 }, { -27712, 10, -4 }, { -33122, 10, -4 }, { -49268, 10, -4 }, { 53636, 10, -4 }, { 39654, 10, -4 }, { 69986, 10, -4 } }, y { { 21541, 10, -4 }, { -31088, 10, -4 }, { 32182, 10, -4 }, { 16397, 10, -4 }, { 24643, 10, -4 }, { 3972, 10, -4 }, { 9346, 10, -4 }, { -38595, 10, -4 }, { -378, 10, -2 }, { -688, 10, -3 }, { -17608, 10, -4 }, { -9835, 10, -4 }, { -24107, 10, -4 }, { 3525, 10, -4 }, { -16561, 10, -4 }, { -7199, 10, -4 }, { 2146, 10, -4 }, { -15373, 10, -4 }, { 3053, 10, -4 }, { 8589, 10, -4 }, { -893, 10, -3 }, { 16673, 10, -4 }, { -268, 10, -4 }, { 26419, 10, -4 }, { 9476, 10, -4 }, { 2282, 10, -3 }, { 13462, 10, -4 }, { -25859, 10, -4 }, { -14965, 10, -4 }, { -16853, 10, -4 }, { 6617, 10, -4 }, { -24775, 10, -4 }, { 17925, 10, -4 }, { -13402, 10, -4 }, { -10616, 10, -4 }, { 36861, 10, -4 }, { 6682, 10, -4 } }, z { { -6115, 10, -4 }, { -315, 10, -4 }, { 6997, 10, -4 }, { -13857, 10, -4 }, { -3149, 10, -4 }, { -10203, 10, -4 }, { 745, 10, -3 }, { 12156, 10, -4 }, { -12649, 10, -4 }, { -18541, 10, -4 }, { 1913, 10, -4 }, { 7593, 10, -4 }, { -2416, 10, -4 }, { -3868, 10, -4 }, { 7634, 10, -4 }, { -7738, 10, -4 }, { 14541, 10, -4 }, { 595, 10, -4 }, { 7495, 10, -4 }, { 14493, 10, -4 }, { 546, 10, -4 }, { -2927, 10, -4 }, { -1251, 10, -4 }, { 77, 10, -3 }, { 2445, 10, -4 }, { 3456, 10, -4 }, { -5056, 10, -4 }, { -11687, 10, -4 }, { 16592, 10, -4 }, { 11028, 10, -4 }, { 20027, 10, -4 }, { -4785, 10, -4 }, { 19916, 10, -4 }, { -486, 10, -3 }, { -2053, 10, -4 }, { 161, 10, -3 }, { 4525, 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 "00EE165600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702349, 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 { 35541, 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 { "11135609 127 18265884762682229061", "11200772 71 17917417779362908495", "11370993 70 18269563887175282634", "12107183 9 18410004469422591306", "12633257 1 15719678752627109566", "12769317 202 18413387626970073914", "13103583 49 14923946794669423098", "13402501 40 18333731320889500749", "14251764 30 9655587313413300460", "14931854 50 17917722309434004152", "15003188 8 18335700580874973764", "15238133 3 17822300132223753244", "16120349 189 18336828722881209404", "20157964 124 18412266099640534287", "20511986 3 18202273732204986484", "20554085 129 17988065773549682794", "20567600 254 18409732876263307818", "20715895 44 18410013238738104304", "21033648 29 17604161350131001355", "21298829 104 18411704262089709961", "21304303 282 17985534787940848110", "21315763 76 18342460326474637385", "21403212 168 18409722938352927114", "22950370 63 8718561505774578106", "23522609 53 17345770573333658617", "23559900 14 18267309720719586171", "23569914 2 16954181705840408973", "23845131 108 18260268572477044714", "2748736 6 18412258454230047608", "2838139 119 18409726236322801165", "3472631 163 18343022202675743446", "34797466 226 18131076996354345287", "393628 179 17845926455304452784", "44880168 125 14129601303953586936", "474 4 18410018731827456082", "56633871 153 11241969300055181137", "59755656 215 18261676982547078724", "6327066 14 18340205306020944724", "6328613 192 18193009329926053340", "67856867 119 18337389340293427187", "9981440 41 18337116790401221858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50381, 10, -2 }, { 1622, 10, -2 }, { 405, 10, -2 }, { 12, 10, -1 }, { 1094, 10, -2 }, { 255, 10, -2 }, { -6, 10, -2 }, { -1673, 10, -2 }, { -116, 10, -2 }, { -345, 10, -2 }, { -1, 10, -1 }, { 63, 10, -2 }, { 11, 10, -2 }, { 134, 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 { 1056765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2876, 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, 84, 149, 94, 226, 16, 225, 189, 163, 77, 175, 166, 237, 160, 156, 66, 75, 205, 206, 89, 150, 86, 221, 115, 228, 104, 212, 158, 171, 174, 13, 217, 65, 184, 180, 92, 233, 199, 164, 241, 218, 95, 135, 162, 133, 182, 168, 93, 113, 85, 47, 197, 220, 181, 23, 191, 74, 151, 235, 211, 114, 101, 202, 111, 209, 161, 64, 117, 204, 216, 122, 136, 207, 52, 91, 210, 229, 99, 5, 193, 223, 155, 21, 230, 81, 37, 232, 141, 116, 239, 165, 48, 185, 123, 121, 176, 195, 88, 172, 203, 198, 201, 186, 126, 153, 170, 71, 227, 152, 70, 96, 183, 173, 194, 124, 244, 234, 190, 127, 45, 30, 146, 231, 140, 138, 56, 222, 219, 132, 179, 224, 102, 196, 177, 26, 128, 18, 62, 78, 242, 76, 214, 213, 27, 139, 12, 142, 188, 167, 61, 208, 236, 110, 49, 159, 112, 10, 178, 144, 238, 40, 137, 60, 54, 80, 44, 107, 72, 68, 63, 131, 118, 90, 7, 157, 187, 58, 35, 9, 169, 106, 17, 125, 108, 6, 42, 200, 105, 14, 8, 100, 53, 43, 240, 82, 24, 51, 154, 73, 120, 145, 59, 11, 215, 15, 34, 119, 69, 3, 55, 46, 148, 57, 32, 33, 19, 87, 38, 83, 129, 31, 103, 67, 109, 98, 29, 25, 143, 134, 79, 130, 97, 2, 28, 147, 4, 192, 39, 22, 36, 41, 243, 50, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.57", "11 -0.79", "12 0.03", "13 -0.17", "14 0.09", "15 -0.18", "16 0.72", "17 -0.15", "18 -0.15", "19 0.08", "2 1.45", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 1.3", "28 0.15", "29 0.15", "3 -0.19", "30 0.42", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.65", "9 -0.65" } }, { 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 10 acceptor", "1 11 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 12 17 18 19 20 21 rings", "6 14 22 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 2 } } }