PC-Compound ::= { id { id cid 53377397 }, 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 }, element { s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 18, 20, 10, 14, 19, 40, 19, 23, 28, 21, 18, 20, 39, 20, 21, 41, 11, 15, 16, 12, 29, 30, 13, 17, 14, 31, 32, 33, 35, 36, 34, 37, 38, 18, 19, 22, 23, 24, 25, 26, 42, 27, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -22782, 10, -4 }, { 4415, 10, -4 }, { -60858, 10, -4 }, { -24487, 10, -4 }, { -6037, 10, -4 }, { 45117, 10, -4 }, { 23531, 10, -4 }, { -123, 10, -4 }, { 22396, 10, -4 }, { -60517, 10, -4 }, { -47356, 10, -4 }, { -35645, 10, -4 }, { -37452, 10, -4 }, { -50714, 10, -4 }, { -724, 10, -2 }, { -62418, 10, -4 }, { -21841, 10, -4 }, { -13738, 10, -4 }, { -16582, 10, -4 }, { 8621, 10, -4 }, { 28978, 10, -4 }, { 43806, 10, -4 }, { 51255, 10, -4 }, { 50276, 10, -4 }, { 65176, 10, -4 }, { 64197, 10, -4 }, { 71648, 10, -4 }, { 53533, 10, -4 }, { -47872, 10, -4 }, { -46093, 10, -4 }, { -53215, 10, -4 }, { -50913, 10, -4 }, { -71772, 10, -4 }, { -63547, 10, -4 }, { -72867, 10, -4 }, { -81856, 10, -4 }, { -53963, 10, -4 }, { -71306, 10, -4 }, { 4628, 10, -4 }, { -20747, 10, -4 }, { 28157, 10, -4 }, { 44922, 10, -4 }, { 71623, 10, -4 }, { 69246, 10, -4 }, { 82488, 10, -4 }, { 46992, 10, -4 }, { 59157, 10, -4 }, { 60018, 10, -4 } }, y { { 20106, 10, -4 }, { 32662, 10, -4 }, { 8464, 10, -4 }, { -28303, 10, -4 }, { -22054, 10, -4 }, { -20198, 10, -4 }, { -7189, 10, -4 }, { 6938, 10, -4 }, { 14609, 10, -4 }, { -367, 10, -3 }, { -11367, 10, -4 }, { -2099, 10, -4 }, { 11509, 10, -4 }, { 18228, 10, -4 }, { -12102, 10, -4 }, { -72, 10, -3 }, { -5517, 10, -4 }, { 5626, 10, -4 }, { -18878, 10, -4 }, { 17393, 10, -4 }, { 3057, 10, -4 }, { 3522, 10, -4 }, { -8107, 10, -4 }, { 15804, 10, -4 }, { -7455, 10, -4 }, { 16456, 10, -4 }, { 4828, 10, -4 }, { -31543, 10, -4 }, { -15959, 10, -4 }, { -19398, 10, -4 }, { 23317, 10, -4 }, { 25637, 10, -4 }, { -13943, 10, -4 }, { -9967, 10, -4 }, { -21756, 10, -4 }, { -6812, 10, -4 }, { 4783, 10, -4 }, { 5486, 10, -4 }, { -197, 10, -3 }, { -3732, 10, -3 }, { 22235, 10, -4 }, { 25053, 10, -4 }, { -16047, 10, -4 }, { 26004, 10, -4 }, { 5346, 10, -4 }, { -40281, 10, -4 }, { -30836, 10, -4 }, { -33308, 10, -4 } }, z { { -2737, 10, -4 }, { 8943, 10, -4 }, { -6515, 10, -4 }, { -536, 10, -3 }, { 6355, 10, -4 }, { 1726, 10, -4 }, { -6247, 10, -4 }, { -691, 10, -4 }, { 2283, 10, -4 }, { 1319, 10, -4 }, { -15, 10, -2 }, { -1537, 10, -4 }, { -2755, 10, -4 }, { -3557, 10, -4 }, { -3506, 10, -4 }, { 16284, 10, -4 }, { -66, 10, -3 }, { -1189, 10, -4 }, { 589, 10, -4 }, { 3388, 10, -4 }, { -2245, 10, -4 }, { -1601, 10, -4 }, { 349, 10, -4 }, { -2963, 10, -4 }, { 939, 10, -4 }, { -2373, 10, -4 }, { -422, 10, -4 }, { 3683, 10, -4 }, { -11462, 10, -4 }, { 5849, 10, -4 }, { 5809, 10, -4 }, { -11613, 10, -4 }, { -14293, 10, -4 }, { 22045, 10, -4 }, { 1641, 10, -4 }, { -1842, 10, -4 }, { 20533, 10, -4 }, { 17896, 10, -4 }, { -1917, 10, -4 }, { -4391, 10, -4 }, { 5717, 10, -4 }, { -4892, 10, -4 }, { 2424, 10, -4 }, { -3524, 10, -4 }, { 15, 10, -4 }, { 4569, 10, -4 }, { 13056, 10, -4 }, { -4966, 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 "032E797500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1061774, 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 { 66133, 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 { "10299344 5 18343024406051884409", "10595046 47 18409450267790141076", "10835480 77 18339355366416718804", "10906281 52 18058468584859701348", "11524674 6 17060338548009705663", "11578080 2 13335891390950222804", "11646440 116 18201725058707111409", "12166972 35 18187651292860787140", "12236239 1 17894629240550141380", "12516196 113 18202281420428834360", "12788726 201 17917433064650348320", "12838862 33 18338498811886480588", "13073987 5 18411419475408020152", "13402501 40 18412825789318282028", "13533116 47 18413387610354719994", "13685833 64 18410294722183404128", "14251764 18 18273498996162117165", "14394314 77 18340492166528676465", "14617045 38 18411141350964411406", "15021287 119 17603872230075951317", "15183329 4 18410571786138810234", "15196674 1 18409729534636235726", "15849732 13 17749107811757173261", "15927050 60 17481981646921811668", "16993438 75 17751651081322544306", "18608769 82 18262521515220963707", "20721686 56 18334861597357475115", "21130935 74 18343302535233604691", "21133410 171 16976117177489700942", "21267235 1 18412268345481499908", "21279426 13 18337107843941294853", "23522609 53 18126313975970284625", "23559900 14 18199178671397787553", "3004659 81 18260829281210748064", "3178227 256 18336560377946408009", "335352 9 18412542141868815653", "3383291 50 18409448111410720939", "34797466 226 17846505859403762628", "350125 39 18410292510887358189", "4073 2 18041564749609245874", "4325135 7 18334015017223808812", "46194498 28 17458063794146152684", "5104073 3 18129941166272209072", "59755656 520 17095519634343255715", "6138700 20 18409729552206339053", "7226269 152 18060422400311849977", "9996256 80 18412262848466706015", "999808 66 18113628906346334537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54462, 10, -2 }, { 2008, 10, -2 }, { 301, 10, -2 }, { 82, 10, -2 }, { 558, 10, -2 }, { 44, 10, -2 }, { -18, 10, -2 }, { 387, 10, -2 }, { 12, 10, -2 }, { 16, 10, -1 }, { -38, 10, -2 }, { -69, 10, -2 }, { -9, 10, -2 }, { -27, 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 { 1145092, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 26, 35, 15, 28, 5, 29, 20, 46, 36, 27, 31, 47, 17, 34, 2, 42, 33, 21, 38, 25, 23, 13, 39, 43, 12, 24, 6, 30, 9, 1, 45, 14, 8, 41, 18, 19, 32, 11, 10, 37, 7, 16, 44, 3, 22, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.08", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.38", "20 0.5", "21 0.54", "22 0.09", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.56", "39 0.37", "4 -0.65", "40 0.5", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.36", "7 -0.57", "8 -0.49", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 78, 10, -1 } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 4 5 19 anion", "5 1 12 13 17 18 rings", "6 22 23 24 25 26 27 rings", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 11 } }