PC-Compounds ::= { { id { id cid 25006676 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { cl, o, o, o, n, n, n, n, n, n, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 29, 30, 30, 31, 31, 33 }, aid2 { 29, 15, 16, 9, 27, 32, 12, 21, 22, 17, 18, 23, 19, 20, 26, 27, 28, 28, 32, 61, 62, 12, 13, 14, 34, 35, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 49, 50, 51, 52, 24, 29, 25, 55, 27, 53, 54, 25, 30, 28, 32, 56, 57, 31, 33, 58, 33, 59, 60 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 55382, 10, -4 }, { 65892, 10, -4 }, { -15019, 10, -4 }, { -74628, 10, -4 }, { 36403, 10, -4 }, { -41702, 10, -4 }, { -63554, 10, -4 }, { -8896, 10, -4 }, { -1316, 10, -4 }, { -76607, 10, -4 }, { 53296, 10, -4 }, { 49925, 10, -4 }, { 68459, 10, -4 }, { 47184, 10, -4 }, { 71736, 10, -4 }, { 51651, 10, -4 }, { -40613, 10, -4 }, { -55676, 10, -4 }, { -49582, 10, -4 }, { -64647, 10, -4 }, { 31797, 10, -4 }, { 26168, 10, -4 }, { -33167, 10, -4 }, { 18152, 10, -4 }, { 1474, 10, -3 }, { -721, 10, -2 }, { -18683, 10, -4 }, { 1557, 10, -4 }, { 38597, 10, -4 }, { 10918, 10, -4 }, { 31216, 10, -4 }, { -74474, 10, -4 }, { 17588, 10, -4 }, { 49083, 10, -4 }, { 50894, 10, -4 }, { 56682, 10, -4 }, { 72982, 10, -4 }, { 72955, 10, -4 }, { 5047, 10, -3 }, { 36245, 10, -4 }, { 6826, 10, -3 }, { 82574, 10, -4 }, { 47934, 10, -4 }, { 4769, 10, -3 }, { -43341, 10, -4 }, { -30298, 10, -4 }, { -56482, 10, -4 }, { -59318, 10, -4 }, { -45911, 10, -4 }, { -48632, 10, -4 }, { -61969, 10, -4 }, { -75002, 10, -4 }, { -35962, 10, -4 }, { -34269, 10, -4 }, { 2784, 10, -3 }, { -82011, 10, -4 }, { -67855, 10, -4 }, { 302, 10, -4 }, { 36042, 10, -4 }, { 1206, 10, -3 }, { -7836, 10, -3 }, { -76549, 10, -4 } }, y { { -8128, 10, -4 }, { 35424, 10, -4 }, { -14954, 10, -4 }, { 14701, 10, -4 }, { -761, 10, -3 }, { -9563, 10, -4 }, { 6539, 10, -4 }, { -17346, 10, -4 }, { -12095, 10, -4 }, { 36144, 10, -4 }, { 10322, 10, -4 }, { -4051, 10, -4 }, { 1242, 10, -3 }, { 20293, 10, -4 }, { 27071, 10, -4 }, { 34503, 10, -4 }, { -2221, 10, -4 }, { -13219, 10, -4 }, { 10206, 10, -4 }, { -794, 10, -4 }, { -10774, 10, -4 }, { -8238, 10, -4 }, { -21427, 10, -4 }, { -13498, 10, -4 }, { -11858, 10, -4 }, { 18396, 10, -4 }, { -17942, 10, -4 }, { -13724, 10, -4 }, { -11427, 10, -4 }, { -17049, 10, -4 }, { -1497, 10, -3 }, { 22612, 10, -4 }, { -17742, 10, -4 }, { 12784, 10, -4 }, { -5438, 10, -4 }, { -11454, 10, -4 }, { 618, 10, -3 }, { 9461, 10, -4 }, { 17792, 10, -4 }, { 19806, 10, -4 }, { 30232, 10, -4 }, { 28572, 10, -4 }, { 41392, 10, -4 }, { 37843, 10, -4 }, { -8619, 10, -4 }, { 112, 10, -3 }, { -18077, 10, -4 }, { -20364, 10, -4 }, { 17286, 10, -4 }, { 15117, 10, -4 }, { 565, 10, -3 }, { -407, 10, -3 }, { -28191, 10, -4 }, { -27185, 10, -4 }, { -6052, 10, -4 }, { 16056, 10, -4 }, { 26549, 10, -4 }, { -19279, 10, -4 }, { -15615, 10, -4 }, { -20474, 10, -4 }, { 40222, 10, -4 }, { 42521, 10, -4 } }, z { { 22729, 10, -4 }, { -10341, 10, -4 }, { -25256, 10, -4 }, { 23101, 10, -4 }, { -3884, 10, -4 }, { -10465, 10, -4 }, { -514, 10, -4 }, { -3844, 10, -4 }, { -24779, 10, -4 }, { 151, 10, -2 }, { -3774, 10, -4 }, { -7639, 10, -4 }, { -2971, 10, -4 }, { -13683, 10, -4 }, { -355, 10, -4 }, { -10465, 10, -4 }, { 2201, 10, -4 }, { -13089, 10, -4 }, { 2092, 10, -4 }, { -13184, 10, -4 }, { 8698, 10, -4 }, { -12956, 10, -4 }, { -10338, 10, -4 }, { 7514, 10, -4 }, { -6203, 10, -4 }, { -625, 10, -4 }, { -12516, 10, -4 }, { -1183, 10, -3 }, { 20911, 10, -4 }, { 19072, 10, -4 }, { 3224, 10, -3 }, { 13694, 10, -4 }, { 31357, 10, -4 }, { 605, 10, -3 }, { -18487, 10, -4 }, { -3266, 10, -4 }, { 4792, 10, -4 }, { -12539, 10, -4 }, { -23851, 10, -4 }, { -13522, 10, -4 }, { 9551, 10, -4 }, { -688, 10, -4 }, { -18116, 10, -4 }, { -803, 10, -4 }, { 10706, 10, -4 }, { 3823, 10, -4 }, { -22889, 10, -4 }, { -5581, 10, -4 }, { -5466, 10, -4 }, { 11848, 10, -4 }, { -21669, 10, -4 }, { -14707, 10, -4 }, { -18528, 10, -4 }, { -1062, 10, -4 }, { -23426, 10, -4 }, { -4714, 10, -4 }, { -66, 10, -2 }, { 18807, 10, -4 }, { 41971, 10, -4 }, { 40307, 10, -4 }, { 24224, 10, -4 }, { 7204, 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 "017D925400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 612215, 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 { 60992, 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 { "10169797 241 16154255119275048714", "10190108 129 17530969051566902756", "10816530 90 18131063848884751464", "11399510 152 16805879577274672381", "11456790 92 17168688775319771208", "1200032 147 18409736183646393678", "12403259 415 16917340455559109639", "12596602 18 18186799205877797299", "12717326 120 12612756779058930856", "12717326 69 12396287154216943536", "12975358 362 17913219663912502801", "13540713 4 15265355145341549438", "13627175 4 8286191799836968381", "13726171 33 18342184405159847633", "13782708 43 11963398436183403215", "14251757 52 18412827984004482700", "14347329 18 17917993875593829219", "146900 427 17676475169059605158", "14931854 50 15698002920394185643", "15183329 4 15410902881014245686", "15238133 3 18271793631989505346", "15510800 12 13695593231042300419", "15950262 2 18196660803124353852", "16994733 274 18269270326377184136", "17913733 40 17168133577212470018", "19053607 189 17988077786657864833", "19304144 158 16051507123696040000", "19438510 23 18262234559992102944", "1979834 28 16153428324742528086", "19958102 18 11455884767780665269", "21033648 29 17417797453544039259", "21781055 127 18260830458728964092", "21796203 349 17315329468242421826", "22122407 14 18336834202769017705", "23559900 14 13901342750273102414", "2747138 104 15357694150091223558", "392239 28 17313374699639102030", "406291 66 8646497292760069740", "4066623 53 15698006254074531696", "4093350 32 18260827082135576738", "4340502 62 17023452149697270918", "5104073 3 17313375781744507602", "563151 74 17603590729154895825", "5911458 16 18411704304638319877", "59682541 52 13686296876596978768", "6328613 192 18341331179804588645", "6695519 79 17240750817883403707", "6698420 124 18042123323349571752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6335, 10, -1 }, { 2307, 10, -2 }, { 352, 10, -2 }, { 275, 10, -2 }, { 2854, 10, -2 }, { 355, 10, -2 }, { -127, 10, -2 }, { 2441, 10, -2 }, { -725, 10, -2 }, { -324, 10, -2 }, { -105, 10, -2 }, { 124, 10, -2 }, { -142, 10, -2 }, { -661, 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 { 135452, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 96, 28, 104, 73, 63, 51, 123, 113, 111, 118, 132, 88, 52, 139, 86, 66, 43, 133, 112, 79, 115, 80, 81, 55, 57, 44, 121, 64, 130, 114, 127, 77, 89, 70, 46, 48, 93, 135, 83, 60, 56, 97, 94, 119, 95, 129, 49, 102, 108, 107, 87, 74, 98, 137, 36, 18, 103, 19, 122, 40, 124, 120, 31, 39, 53, 134, 106, 14, 117, 72, 84, 125, 9, 138, 82, 17, 30, 59, 136, 27, 26, 2, 69, 116, 24, 92, 61, 85, 11, 20, 131, 13, 142, 23, 101, 110, 100, 22, 35, 47, 68, 32, 109, 38, 33, 37, 78, 128, 29, 54, 16, 41, 67, 105, 5, 3, 76, 90, 141, 8, 21, 58, 99, 50, 126, 34, 140, 65, 62, 25, 42, 12, 71, 4, 91, 10, 6, 15, 7, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.8", "12 0.26", "15 0.28", "16 0.28", "17 0.27", "18 0.27", "19 0.27", "2 -0.56", "20 0.27", "21 -0.15", "22 -0.3", "23 0.45", "26 0.33", "27 0.3", "28 0.52", "29 0.18", "3 -0.02", "30 -0.15", "31 -0.15", "32 0.57", "33 -0.15", "4 -0.57", "5 0.05", "55 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.37", "62 0.37", "7 -0.81", "8 -0.57", "9 -0.41" } }, { 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 { 94, 10, -1 } }, { 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 { "12", "1 10 donor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 cation", "3 8 9 28 cation", "5 3 8 9 27 28 rings", "5 5 21 22 24 25 rings", "6 2 11 13 14 15 16 rings", "6 21 24 29 30 31 33 rings", "6 6 7 17 18 19 20 rings" } } }, count { heavy-atom 33, 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 2 } } }