PC-Compounds ::= { { id { id cid 69256660 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 7, 10, 21, 10, 19, 6, 10, 22, 8, 9, 11, 13, 14, 23, 15, 24, 12, 25, 16, 19, 17, 26, 18, 27, 18, 28, 17, 29, 30, 31, 20, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 10, below 22, 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 }, conformers { { x { { -1837, 10, -4 }, { -27355, 10, -4 }, { -19354, 10, -4 }, { 50066, 10, -4 }, { -10549, 10, -4 }, { -18487, 10, -4 }, { 11519, 10, -4 }, { -22568, 10, -4 }, { -2174, 10, -3 }, { -19358, 10, -4 }, { 17828, 10, -4 }, { 31516, 10, -4 }, { 189, 10, -2 }, { -29907, 10, -4 }, { -29078, 10, -4 }, { 38897, 10, -4 }, { 3259, 10, -3 }, { -33163, 10, -4 }, { 38095, 10, -4 }, { 30393, 10, -4 }, { -36408, 10, -4 }, { -4741, 10, -4 }, { -20088, 10, -4 }, { -18806, 10, -4 }, { 12027, 10, -4 }, { 14037, 10, -4 }, { -33084, 10, -4 }, { -3164, 10, -3 }, { 49563, 10, -4 }, { 38332, 10, -4 }, { -38883, 10, -4 }, { 25681, 10, -4 }, { 22856, 10, -4 }, { 37351, 10, -4 }, { -42157, 10, -4 }, { -43331, 10, -4 }, { -3086, 10, -3 } }, y { { 8547, 10, -4 }, { 16628, 10, -4 }, { 28217, 10, -4 }, { -16175, 10, -4 }, { 6233, 10, -4 }, { -6324, 10, -4 }, { 886, 10, -3 }, { -14363, 10, -4 }, { -9896, 10, -4 }, { 18413, 10, -4 }, { -2311, 10, -4 }, { -1984, 10, -4 }, { 20359, 10, -4 }, { -25973, 10, -4 }, { -21504, 10, -4 }, { 9515, 10, -4 }, { 20684, 10, -4 }, { -29542, 10, -4 }, { -1363, 10, -3 }, { -23095, 10, -4 }, { 27341, 10, -4 }, { 5109, 10, -4 }, { -11707, 10, -4 }, { -3751, 10, -4 }, { -11297, 10, -4 }, { 29093, 10, -4 }, { -32233, 10, -4 }, { -24272, 10, -4 }, { 9969, 10, -4 }, { 29641, 10, -4 }, { -38576, 10, -4 }, { -30932, 10, -4 }, { -17657, 10, -4 }, { -27614, 10, -4 }, { 24662, 10, -4 }, { 2876, 10, -3 }, { 36548, 10, -4 } }, z { { -9721, 10, -4 }, { 14254, 10, -4 }, { -4011, 10, -4 }, { 4328, 10, -4 }, { 1341, 10, -4 }, { -13, 10, -2 }, { -7123, 10, -4 }, { 9343, 10, -4 }, { -14387, 10, -4 }, { 3326, 10, -4 }, { -1647, 10, -4 }, { 1017, 10, -4 }, { -9936, 10, -4 }, { 6901, 10, -4 }, { -16828, 10, -4 }, { -1796, 10, -4 }, { -7274, 10, -4 }, { -6184, 10, -4 }, { 6728, 10, -4 }, { 15873, 10, -4 }, { 17094, 10, -4 }, { 10611, 10, -4 }, { 19585, 10, -4 }, { -22853, 10, -4 }, { 277, 10, -4 }, { -14194, 10, -4 }, { 15188, 10, -4 }, { -27014, 10, -4 }, { 249, 10, -4 }, { -9456, 10, -4 }, { -8085, 10, -4 }, { 9892, 10, -4 }, { 21634, 10, -4 }, { 23006, 10, -4 }, { 25998, 10, -4 }, { 874, 10, -3 }, { 19133, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420C5D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643746, 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 { 2538, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 17760080022927494308", "10616163 171 18411136926847851502", "10764073 3 16233368081675256701", "11578080 2 17702088365374715073", "12422481 6 18053698844148529019", "12553582 1 17984988360388451911", "12633257 1 18338239232895592576", "12788726 201 18272658991006611947", "13004483 165 18200025278608739807", "13140716 1 18411984628980234248", "13911987 19 17250062788133819436", "14178342 30 18341325592210547602", "14251757 17 17242419885446199239", "14787075 74 17621602043889044972", "14965852 173 18409729534878945732", "15099037 8 18408880758877807182", "15375462 189 18053105313326423927", "15420108 30 17261013434641819281", "15842332 3 18336278915285315564", "17492 89 18410009966116066542", "200 152 18192145116852038726", "20645477 70 17751345390839682686", "21501502 16 18409735075307818252", "23558518 356 18334868258982944192", "23559900 14 18189598588172381804", "23598288 3 18272373083275362431", "23598291 2 18408327683344271980", "23622692 118 18411974789173138534", "23728640 28 18342456989712426571", "25147074 1 18336554879929579772", "312423 11 18336554897198905358", "392239 28 17766553930369946712", "463206 1 17832417970639605422", "5104073 3 18340477903669306138", "532947 4 17403454079166335455", "53777708 50 18410298038256885188", "5486654 36 18261398814906351626", "603831 33 18268711799786124364", "7097593 13 18335426725138552200", "7615 1 18409447007524633812" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 833, 10, -2 }, { 372, 10, -2 }, { 146, 10, -2 }, { 56, 10, -1 }, { 46, 10, -2 }, { 13, 10, -2 }, { -308, 10, -2 }, { 126, 10, -2 }, { -276, 10, -2 }, { 8, 10, -1 }, { -92, 10, -2 }, { -8, 10, -2 }, { -305, 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 { 868421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 120, 38, 155, 99, 163, 88, 175, 118, 112, 127, 76, 12, 50, 111, 87, 159, 94, 107, 30, 121, 102, 184, 123, 86, 93, 186, 117, 164, 84, 172, 48, 79, 62, 187, 185, 56, 170, 63, 78, 161, 151, 6, 183, 39, 143, 104, 83, 165, 125, 152, 110, 91, 100, 119, 47, 145, 58, 57, 142, 154, 167, 113, 178, 188, 128, 40, 75, 97, 33, 96, 16, 149, 68, 95, 122, 77, 136, 130, 189, 129, 14, 69, 70, 109, 2, 174, 157, 181, 29, 80, 73, 10, 158, 49, 15, 126, 53, 177, 182, 108, 190, 51, 176, 138, 34, 92, 144, 168, 148, 61, 146, 166, 98, 18, 13, 55, 116, 156, 82, 114, 32, 103, 60, 43, 41, 11, 179, 132, 160, 31, 71, 162, 180, 46, 150, 22, 89, 81, 153, 5, 173, 28, 59, 35, 139, 147, 66, 105, 67, 25, 45, 4, 134, 26, 42, 3, 133, 17, 19, 124, 24, 64, 135, 90, 141, 44, 171, 52, 74, 7, 36, 106, 115, 137, 85, 131, 20, 54, 72, 8, 9, 27, 65, 21, 140, 101, 23, 169, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.66", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.43", "20 0.06", "21 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 0.48", "6 -0.14", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "6 6 8 9 14 15 18 rings", "6 7 11 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 2 } } }