PC-Compounds ::= { { id { id cid 1258664 }, 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 { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 15, 17, 8, 9, 20, 7, 15, 33, 15, 20, 17, 26, 11, 12, 13, 14, 10, 27, 28, 18, 19, 13, 29, 14, 30, 31, 32, 17, 20, 21, 22, 34, 23, 35, 25, 36, 24, 37, 24, 38, 39, 26, 40, 41 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, 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 { { -43488, 10, -4 }, { 37024, 10, -4 }, { -33559, 10, -4 }, { -17409, 10, -4 }, { -25668, 10, -4 }, { -66288, 10, -4 }, { -3754, 10, -4 }, { 23701, 10, -4 }, { 40981, 10, -4 }, { 55894, 10, -4 }, { 5509, 10, -4 }, { 934, 10, -4 }, { 19161, 10, -4 }, { 14588, 10, -4 }, { -27684, 10, -4 }, { -49272, 10, -4 }, { -53779, 10, -4 }, { 63935, 10, -4 }, { 61537, 10, -4 }, { -35634, 10, -4 }, { -58053, 10, -4 }, { 77797, 10, -4 }, { 754, 10, -2 }, { 8353, 10, -3 }, { -70902, 10, -4 }, { -74501, 10, -4 }, { 38115, 10, -4 }, { 364, 10, -2 }, { 2124, 10, -4 }, { -5625, 10, -4 }, { 26214, 10, -4 }, { 17404, 10, -4 }, { -1973, 10, -3 }, { 59582, 10, -4 }, { 55306, 10, -4 }, { -55031, 10, -4 }, { 84129, 10, -4 }, { 79865, 10, -4 }, { 94324, 10, -4 }, { -77863, 10, -4 }, { -84406, 10, -4 } }, y { { -17496, 10, -4 }, { -7426, 10, -4 }, { 22923, 10, -4 }, { -18811, 10, -4 }, { 2792, 10, -4 }, { -6186, 10, -4 }, { -1595, 10, -3 }, { -10207, 10, -4 }, { 5483, 10, -4 }, { 6723, 10, -4 }, { -25503, 10, -4 }, { -348, 10, -3 }, { -22647, 10, -4 }, { -623, 10, -4 }, { -9902, 10, -4 }, { 9398, 10, -4 }, { -3491, 10, -4 }, { 2926, 10, -4 }, { 1166, 10, -3 }, { 1207, 10, -3 }, { 20028, 10, -4 }, { 4079, 10, -4 }, { 12812, 10, -4 }, { 9022, 10, -4 }, { 17491, 10, -4 }, { 4316, 10, -4 }, { 6908, 10, -4 }, { 13392, 10, -4 }, { -35244, 10, -4 }, { 4098, 10, -4 }, { -3015, 10, -3 }, { 9176, 10, -4 }, { -28699, 10, -4 }, { -961, 10, -4 }, { 14619, 10, -4 }, { 30327, 10, -4 }, { 1121, 10, -4 }, { 16655, 10, -4 }, { 9917, 10, -4 }, { 2558, 10, -3 }, { 1756, 10, -4 } }, z { { -1853, 10, -4 }, { -103, 10, -3 }, { -11444, 10, -4 }, { -817, 10, -4 }, { -428, 10, -3 }, { 5808, 10, -4 }, { -876, 10, -4 }, { -98, 10, -3 }, { 3582, 10, -4 }, { 2467, 10, -4 }, { -531, 10, -3 }, { 3504, 10, -4 }, { -5362, 10, -4 }, { 3453, 10, -4 }, { -2438, 10, -4 }, { -1028, 10, -4 }, { 1325, 10, -4 }, { 13155, 10, -4 }, { -9242, 10, -4 }, { -6076, 10, -4 }, { 1272, 10, -4 }, { 1212, 10, -3 }, { -10277, 10, -4 }, { 405, 10, -4 }, { 5907, 10, -4 }, { 8013, 10, -4 }, { 14087, 10, -4 }, { -2507, 10, -4 }, { -8763, 10, -4 }, { 7662, 10, -4 }, { -8829, 10, -4 }, { 7146, 10, -4 }, { -803, 10, -4 }, { 22321, 10, -4 }, { -17636, 10, -4 }, { -423, 10, -4 }, { 20435, 10, -4 }, { -19401, 10, -4 }, { -401, 10, -4 }, { 7802, 10, -4 }, { 11621, 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 "001334A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934401, 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 { 45735, 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 18259985968060032531", "10165383 225 18272933821848244291", "10299344 5 17967812765060732544", "10369192 42 18201718453226647853", "106641 1 17022625298986927929", "11135609 99 10953754304091477673", "12596602 18 16805315570221083497", "12760667 363 8502653718800426647", "13177829 20 16805326612576492744", "13673619 4 8646768893701743350", "13685833 64 10881402036742545142", "13726171 33 18192994821020560825", "14251764 18 18040996263131437900", "14294032 229 18341606040589763855", "14556957 393 15051464859061127778", "14849402 71 17604719996454034860", "14933364 13 18411420613732128330", "15183329 4 18335132120747329204", "15301273 46 13767918018937115106", "15419008 91 8285923385397239342", "15510800 12 10953742149265815368", "15604295 49 18196368346623810992", "1577012 14 18272081695403875846", "15778101 99 18413671330940203199", "16989713 51 17559388270339279775", "17980427 23 18040719207280826646", "18006028 8 8070029965077402418", "18608769 82 18413389860859515355", "19302320 297 18261399965810328940", "19611394 137 17824276001784379731", "2026 5 11097854095127016945", "20281389 69 18333445461468150648", "20554085 129 17704059695661486482", "21033648 29 18129367350219872560", "21150785 3 13542465367232625658", "21585482 111 18267306439517578569", "22224240 67 15213018267330986904", "23198884 109 15698002937884985627", "23576562 1 16342837967792741201", "24771293 8 18411703154673605701", "2838139 119 18339912797225732668", "3009799 131 16773795918259574944", "3411729 13 18336263458173147466", "4073 2 18261117382605605067", "4093350 32 17418098672516662646", "4325135 7 18187365436837780837", "44280117 145 17843960570766952815", "5104073 3 18189338974943432571", "5385378 56 18410854322637672330", "5758199 1 18413109454818068891", "5937810 71 16988573364257230889", "59682541 35 18260272971255719849", "59682541 52 16702312222400283414", "9689198 14 17704356558582488508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 255, 10, -1 }, { 228, 10, -2 }, { 96, 10, -2 }, { 196, 10, -1 }, { 65, 10, -2 }, { -4, 10, -2 }, { -1547, 10, -2 }, { -416, 10, -2 }, { -207, 10, -2 }, { 49, 10, -2 }, { 94, 10, -2 }, { -24, 10, -2 }, { -23, 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 { 1115511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 278, 10, 0 } } } } }, 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, 14, 58, 136, 62, 68, 84, 104, 78, 115, 26, 35, 44, 65, 110, 122, 41, 63, 60, 123, 93, 38, 29, 101, 95, 57, 37, 126, 48, 135, 73, 106, 116, 66, 31, 133, 109, 16, 28, 50, 98, 75, 15, 71, 102, 22, 43, 137, 130, 88, 64, 118, 67, 34, 17, 108, 103, 120, 55, 32, 124, 77, 125, 46, 8, 69, 39, 114, 128, 119, 79, 61, 24, 72, 9, 105, 129, 40, 132, 80, 117, 81, 74, 90, 89, 54, 76, 10, 86, 59, 138, 45, 19, 20, 33, 107, 12, 111, 113, 47, 92, 70, 2, 131, 18, 21, 42, 99, 53, 134, 3, 23, 30, 36, 97, 94, 6, 25, 96, 27, 13, 83, 121, 85, 49, 112, 56, 127, 51, 91, 11, 82, 100, 87, 4, 52, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.64", "16 0.09", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.69", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "5 -0.66", "6 -0.62", "7 0.1", "8 0.08", "9 0.42" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 1 5 15 16 17 20 rings", "6 10 18 19 22 23 24 rings", "6 6 16 17 21 25 26 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 3 } } }