PC-Compound ::= { id { id cid 723848 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 17, 11, 20, 19, 24, 21, 25, 17, 20, 8, 9, 10, 12, 14, 15, 13, 26, 12, 13, 27, 28, 17, 29, 30, 31, 32, 18, 20, 22, 19, 33, 21, 23, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -41252, 10, -4 }, { 1784, 10, -4 }, { 55979, 10, -4 }, { 63759, 10, -4 }, { -61813, 10, -4 }, { 5615, 10, -4 }, { -39021, 10, -4 }, { -33378, 10, -4 }, { -53434, 10, -4 }, { -30515, 10, -4 }, { -115, 10, -2 }, { -19777, 10, -4 }, { -16859, 10, -4 }, { -60677, 10, -4 }, { -59804, 10, -4 }, { 24024, 10, -4 }, { -54871, 10, -4 }, { 3328, 10, -3 }, { 46741, 10, -4 }, { 9688, 10, -4 }, { 50645, 10, -4 }, { 27629, 10, -4 }, { 4109, 10, -3 }, { 51159, 10, -4 }, { 71508, 10, -4 }, { -34273, 10, -4 }, { -15708, 10, -4 }, { -10461, 10, -4 }, { -71352, 10, -4 }, { -70563, 10, -4 }, { -55387, 10, -4 }, { -58579, 10, -4 }, { 29712, 10, -4 }, { 20526, 10, -4 }, { 44065, 10, -4 }, { 59847, 10, -4 }, { 46617, 10, -4 }, { 44465, 10, -4 }, { 67475, 10, -4 }, { 71733, 10, -4 }, { 81732, 10, -4 } }, y { { 13443, 10, -4 }, { -6789, 10, -4 }, { 1176, 10, -3 }, { -1328, 10, -4 }, { 2326, 10, -3 }, { 5667, 10, -4 }, { -7147, 10, -4 }, { 2947, 10, -4 }, { -6648, 10, -4 }, { -1723, 10, -3 }, { -6873, 10, -4 }, { 3226, 10, -4 }, { -17086, 10, -4 }, { 3453, 10, -4 }, { -17354, 10, -4 }, { -255, 10, -4 }, { 14174, 10, -4 }, { 5985, 10, -4 }, { 5646, 10, -4 }, { 88, 10, -4 }, { -927, 10, -4 }, { -6821, 10, -4 }, { -7161, 10, -4 }, { 18255, 10, -4 }, { -12286, 10, -4 }, { -25379, 10, -4 }, { 11232, 10, -4 }, { -25019, 10, -4 }, { 4136, 10, -4 }, { -15697, 10, -4 }, { -17603, 10, -4 }, { -27187, 10, -4 }, { 10942, 10, -4 }, { -11791, 10, -4 }, { -12291, 10, -4 }, { 22566, 10, -4 }, { 11137, 10, -4 }, { 26575, 10, -4 }, { -2176, 10, -3 }, { -12327, 10, -4 }, { -11146, 10, -4 } }, z { { -9638, 10, -4 }, { -5782, 10, -4 }, { 11982, 10, -4 }, { -11283, 10, -4 }, { -11582, 10, -4 }, { 13541, 10, -4 }, { 3317, 10, -4 }, { -4495, 10, -4 }, { 6119, 10, -4 }, { 8046, 10, -4 }, { -2841, 10, -4 }, { -7632, 10, -4 }, { 4985, 10, -4 }, { 11, 10, -2 }, { 14489, 10, -4 }, { -409, 10, -4 }, { -7159, 10, -4 }, { 7697, 10, -4 }, { 4055, 10, -4 }, { 3462, 10, -4 }, { -7612, 10, -4 }, { -11995, 10, -4 }, { -15637, 10, -4 }, { 23729, 10, -4 }, { -6457, 10, -4 }, { 14177, 10, -4 }, { -13747, 10, -4 }, { 8763, 10, -4 }, { 2972, 10, -4 }, { 15747, 10, -4 }, { 24508, 10, -4 }, { 9823, 10, -4 }, { 16648, 10, -4 }, { -18521, 10, -4 }, { -24744, 10, -4 }, { 28814, 10, -4 }, { 30707, 10, -4 }, { 21291, 10, -4 }, { -10171, 10, -4 }, { 4487, 10, -4 }, { -10161, 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 "000B0B8800000090" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1065587, 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 { 35554, 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 { "10 15 18335978782912460528", "10299344 5 16805323288788828786", "10319926 262 18187080689217108819", "10411042 1 17753345446485051851", "10912923 1 16370727049612061487", "11089746 13 15051733092680225874", "11796584 16 18334862706361214586", "12107183 9 16374918199127790689", "12236239 1 16515402979949163695", "12390115 104 18262806164579088121", "12403259 415 18342457058072966611", "12516196 113 13901907791379328298", "12616971 3 15574709196803194083", "13533116 47 18337951178319680738", "13782708 43 18341334508362596795", "13878862 14 17346301723091237672", "14251764 18 15051730894047087338", "14341114 328 16515684437993769251", "14528608 73 14548734045201954712", "14933364 13 18259990383444778836", "15081414 286 17917993931555433936", "15183329 4 16200432463777472453", "15419008 47 18342175553554510448", "1577012 14 16443344264824434277", "16079462 125 18272363191707359680", "17844677 252 18260839231906577269", "18222031 100 12247680500070179882", "19377110 9 16370719331413672320", "19489759 90 18186525410576496123", "20511986 3 14907892743808888470", "20612939 158 16988561325389734272", "21033648 29 18341043086394031441", "21236236 1 17274551923088288209", "21267235 1 17749401403111172355", "21792961 116 18201449030698250910", "220451 1 15357699699568479210", "22061861 79 17917999364582950950", "2297311 6 18259992577872250279", "2303208 19 18341904003698061815", "23081809 10 16225761930283946489", "23536379 177 17967256386285954902", "23559900 14 18409170983051358494", "2838139 119 17418096494720368881", "2916195 48 18341604945373011985", "29717793 49 14908189651078022932", "3004659 81 17603872221480495028", "34797466 226 18336844081541594908", "3545911 37 18409171004125216190", "397830 11 18127692840548878899", "4015057 19 17131828815337966451", "5104073 3 18114461154996898155", "5265222 85 18189067550053225926", "542803 24 16732983132735812582", "5758199 1 15430325771852593316", "59755656 215 18335706001213573646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47927, 10, -2 }, { 192, 10, -1 }, { 17, 10, -1 }, { 151, 10, -2 }, { 475, 10, -2 }, { 36, 10, -2 }, { 36, 10, -2 }, { 228, 10, -2 }, { -42, 10, -2 }, { -92, 10, -2 }, { 31, 10, -2 }, { 7, 10, -1 }, { 39, 10, -2 }, { 409, 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 { 1046332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2593, 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 { 144, 76, 103, 123, 143, 111, 29, 116, 90, 51, 126, 109, 120, 133, 72, 77, 37, 115, 49, 75, 129, 124, 12, 40, 137, 2, 118, 94, 119, 57, 114, 3, 112, 26, 69, 81, 78, 104, 74, 19, 20, 73, 79, 142, 38, 71, 84, 36, 105, 9, 41, 93, 1, 62, 7, 85, 70, 4, 21, 65, 45, 99, 68, 83, 5, 136, 15, 108, 131, 14, 91, 100, 47, 61, 35, 88, 135, 23, 39, 132, 16, 107, 67, 52, 6, 53, 138, 66, 134, 140, 89, 113, 13, 43, 122, 96, 24, 125, 82, 28, 17, 80, 106, 95, 50, 8, 128, 141, 63, 64, 33, 101, 59, 11, 27, 46, 54, 44, 102, 60, 10, 18, 121, 97, 110, 48, 58, 32, 98, 92, 25, 139, 42, 130, 127, 87, 86, 30, 55, 117, 34, 56, 22, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.23", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "16 0.09", "17 0.71", "18 -0.15", "19 0.08", "2 -0.23", "20 0.63", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "5 -0.57", "6 -0.57", "7 0.03", "8 0.08", "9 -0.17" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 7 8 9 14 17 rings", "6 16 18 19 21 22 23 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 1 } }