PC-Compounds ::= { { id { id cid 1233035 }, 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 }, element { s, s, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 3, 4, 7, 20, 23, 25, 24, 10, 11, 13, 44, 45, 24, 25, 25, 26, 46, 12, 15, 14, 16, 14, 17, 18, 19, 32, 33, 34, 35, 36, 37, 38, 23, 39, 21, 40, 22, 41, 21, 22, 42, 43, 24, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 39, right 23, rtop 2, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { -81962, 10, -4 }, { 27218, 10, -4 }, { -89117, 10, -4 }, { -84494, 10, -4 }, { 32348, 10, -4 }, { -23891, 10, -4 }, { -84209, 10, -4 }, { 45247, 10, -4 }, { 53409, 10, -4 }, { -15338, 10, -4 }, { -16626, 10, -4 }, { -2676, 10, -4 }, { -37456, 10, -4 }, { -3491, 10, -4 }, { -20135, 10, -4 }, { -22846, 10, -4 }, { 8866, 10, -4 }, { -4207, 10, -3 }, { -46532, 10, -4 }, { -64832, 10, -4 }, { -55757, 10, -4 }, { -60219, 10, -4 }, { 21862, 10, -4 }, { 33414, 10, -4 }, { 43735, 10, -4 }, { 67142, 10, -4 }, { 74902, 10, -4 }, { 73293, 10, -4 }, { 88594, 10, -4 }, { 86984, 10, -4 }, { 94637, 10, -4 }, { 4278, 10, -4 }, { -26777, 10, -4 }, { -25585, 10, -4 }, { -1191, 10, -3 }, { -27319, 10, -4 }, { -30594, 10, -4 }, { -15391, 10, -4 }, { 7261, 10, -4 }, { -35115, 10, -4 }, { -43084, 10, -4 }, { -59123, 10, -4 }, { -671, 10, -2 }, { -89296, 10, -4 }, { -86118, 10, -4 }, { 50404, 10, -4 }, { 7033, 10, -3 }, { 67857, 10, -4 }, { 94552, 10, -4 }, { 91713, 10, -4 }, { 1053, 10, -2 } }, y { { 3462, 10, -4 }, { 6549, 10, -4 }, { 2316, 10, -4 }, { 14832, 10, -4 }, { -30959, 10, -4 }, { 884, 10, -4 }, { -10928, 10, -4 }, { -11697, 10, -4 }, { 1072, 10, -3 }, { -9166, 10, -4 }, { 10242, 10, -4 }, { -6163, 10, -4 }, { 1484, 10, -4 }, { 6117, 10, -4 }, { -20784, 10, -4 }, { 22366, 10, -4 }, { -14019, 10, -4 }, { 7795, 10, -4 }, { -4224, 10, -4 }, { 2698, 10, -4 }, { 8402, 10, -4 }, { -3616, 10, -4 }, { -972, 10, -3 }, { -188, 10, -2 }, { 1131, 10, -4 }, { 8786, 10, -4 }, { 18629, 10, -4 }, { -3016, 10, -4 }, { 16703, 10, -4 }, { -4943, 10, -4 }, { 4917, 10, -4 }, { 11457, 10, -4 }, { -27044, 10, -4 }, { -17549, 10, -4 }, { -27114, 10, -4 }, { 28591, 10, -4 }, { 19746, 10, -4 }, { 28477, 10, -4 }, { -24749, 10, -4 }, { 12274, 10, -4 }, { -9192, 10, -4 }, { 13309, 10, -4 }, { -8183, 10, -4 }, { -18612, 10, -4 }, { -10048, 10, -4 }, { 2042, 10, -3 }, { 27864, 10, -4 }, { -10766, 10, -4 }, { 2438, 10, -3 }, { -14073, 10, -4 }, { 3427, 10, -4 } }, z { { -6124, 10, -4 }, { 282, 10, -3 }, { 6507, 10, -4 }, { -14864, 10, -4 }, { -898, 10, -4 }, { 5014, 10, -4 }, { -15058, 10, -4 }, { -936, 10, -4 }, { -104, 10, -4 }, { 988, 10, -4 }, { 12087, 10, -4 }, { 5505, 10, -4 }, { 2411, 10, -4 }, { 12526, 10, -4 }, { -6861, 10, -4 }, { 17844, 10, -4 }, { 3415, 10, -4 }, { -9143, 10, -4 }, { 11335, 10, -4 }, { -284, 10, -3 }, { -11768, 10, -4 }, { 8711, 10, -4 }, { 2151, 10, -4 }, { -41, 10, -4 }, { 312, 10, -4 }, { -1964, 10, -4 }, { -8214, 10, -4 }, { 24, 10, -2 }, { -10068, 10, -4 }, { 543, 10, -4 }, { -5687, 10, -4 }, { 17803, 10, -4 }, { -812, 10, -4 }, { -1579, 10, -3 }, { -1032, 10, -3 }, { 10028, 10, -4 }, { 2512, 10, -3 }, { 23043, 10, -4 }, { 247, 10, -3 }, { -16201, 10, -4 }, { 20373, 10, -4 }, { -20857, 10, -4 }, { 15768, 10, -4 }, { -10519, 10, -4 }, { -25114, 10, -4 }, { -303, 10, -4 }, { -11688, 10, -4 }, { 7704, 10, -4 }, { -14917, 10, -4 }, { 4045, 10, -4 }, { -7107, 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 "0012D08B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 862558, 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 { 55873, 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 17821447971619813962", "10076449 9 17060621105333790721", "10299344 5 15267345115031004253", "10533779 47 12324233910875618104", "10674148 151 14764346037609976351", "10883706 142 15936413338802839929", "11409948 35 15792280498933709298", "11456790 92 12973608820077394215", "11719270 70 18411135819474335050", "12144603 126 18060144211391088297", "12592606 108 9007051349037038137", "12838862 33 18341602733865742288", "13150687 139 18059867160399978654", "13540713 5 17843131294286265562", "13673619 4 12607406585500700154", "13911987 19 18272363149511937407", "14117953 113 18334862727698375580", "14118638 360 17988649541177847698", "14123256 10 17988924465844265024", "14150022 121 12829473832366548751", "14251764 46 18410857663446391146", "14344974 52 17632009862623537648", "15064986 266 18339652127297489753", "15131766 46 16953678348853189948", "15247644 1 14908183053744734252", "15439362 3 18048882098562088640", "15461852 350 18340766035365751511", "15510794 2 17967256394849769595", "1577012 14 18059018276217113649", "15840311 113 17603590751531903468", "16992752 21 17632296770560116561", "1754911 235 18413951693467351236", "17899979 19 18260833708531675085", "18335252 98 18408328800163032155", "19301679 30 8429778080086052920", "20105231 36 14764344973164605679", "2026 5 15050909490548209076", "20505436 4 17967806167748990706", "21150785 3 18272931622513726255", "21403212 168 11674873394888817537", "21792961 116 18409168796859945705", "21895431 317 16988011458746072190", "23559900 14 17988073534540223536", "23576562 1 18198050573174363437", "246663 6 14261633936580239645", "24771293 8 17240763956773821501", "249057 3 17704070733209828892", "335352 9 18273495697310755240", "3633792 109 18335985268122854641", "395649 100 17968094287567602443", "4017518 198 14979953671586010493", "4073 2 18040721380650758003", "4325135 7 18202001023113913765", "44389302 135 11963659059807029432", "45377200 153 15554156082307625031", "4625314 4 18041283252793565074", "6058803 2 17555464924702911362", "6081469 158 18335138679368404484", "636775 72 17749385920071179941", "636775 8 17274818108893983311", "67123 10 18187365441517681499", "9953998 17 15864072091838874995", "9962374 69 8286189518644195304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60813, 10, -2 }, { 3142, 10, -2 }, { 194, 10, -2 }, { 121, 10, -2 }, { 1428, 10, -2 }, { 61, 10, -2 }, { -4, 10, -2 }, { -99, 10, -1 }, { 1151, 10, -2 }, { 163, 10, -2 }, { 8, 10, -2 }, { -181, 10, -2 }, { -44, 10, -2 }, { -84, 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 { 1307135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3387, 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 { 1, 31, 19, 23, 12, 33, 3, 24, 20, 13, 8, 6, 14, 21, 17, 11, 15, 9, 7, 29, 4, 2, 25, 30, 18, 28, 5, 16, 22, 10, 26, 32, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 -0.33", "11 -0.33", "12 -0.05", "13 -0.02", "14 -0.15", "15 0.18", "16 0.18", "17 -0.1", "18 -0.15", "19 -0.15", "2 -0.24", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.12", "24 0.77", "25 0.64", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.42", "45 0.42", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.33", "7 -0.98", "8 -0.66", "9 -0.55" } }, { 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 { 52, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "1 9 donor", "5 2 8 23 24 25 rings", "5 6 10 11 12 14 rings", "6 13 18 19 20 21 22 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }