PC-Compounds ::= { { id { id cid 3226574 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 23, 13, 24, 28, 31, 8, 11, 13, 21, 23, 23, 24, 49, 9, 32, 33, 10, 34, 35, 11, 14, 15, 13, 16, 19, 36, 17, 37, 18, 38, 20, 39, 40, 18, 21, 41, 42, 43, 44, 45, 46, 47, 22, 48, 25, 26, 27, 28, 50, 29, 51, 30, 30, 52, 53, 54, 55, 56 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 16, bottom 19, below 36, parity any, type tetrahedral } }, 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 }, conformers { { x { { 19573, 10, -4 }, { -53931, 10, -4 }, { 32278, 10, -4 }, { 7859, 10, -3 }, { -52922, 10, -4 }, { 10896, 10, -4 }, { 34795, 10, -4 }, { -5936, 10, -3 }, { -48582, 10, -4 }, { -36407, 10, -4 }, { -39241, 10, -4 }, { -74052, 10, -4 }, { -59272, 10, -4 }, { -23592, 10, -4 }, { -2923, 10, -3 }, { -78477, 10, -4 }, { -1347, 10, -3 }, { -16276, 10, -4 }, { -81434, 10, -4 }, { -71557, 10, -4 }, { -82, 10, -4 }, { 2606, 10, -4 }, { 21802, 10, -4 }, { 39217, 10, -4 }, { 53977, 10, -4 }, { 59267, 10, -4 }, { 61885, 10, -4 }, { 73112, 10, -4 }, { 7573, 10, -3 }, { 81344, 10, -4 }, { 92814, 10, -4 }, { -67425, 10, -4 }, { -63634, 10, -4 }, { -50951, 10, -4 }, { -4737, 10, -3 }, { -76434, 10, -4 }, { -21791, 10, -4 }, { -31041, 10, -4 }, { -89306, 10, -4 }, { -76671, 10, -4 }, { -8456, 10, -4 }, { -92196, 10, -4 }, { -79969, 10, -4 }, { -7807, 10, -3 }, { -75658, 10, -4 }, { -60784, 10, -4 }, { -73161, 10, -4 }, { -4135, 10, -4 }, { 41556, 10, -4 }, { 52963, 10, -4 }, { 57942, 10, -4 }, { 82132, 10, -4 }, { 92163, 10, -4 }, { 95434, 10, -4 }, { 97579, 10, -4 }, { 966, 10, -2 } }, y { { 34204, 10, -4 }, { -2055, 10, -3 }, { -10508, 10, -4 }, { -27178, 10, -4 }, { -47, 10, -3 }, { 9871, 10, -4 }, { 12905, 10, -4 }, { 10194, 10, -4 }, { 20459, 10, -4 }, { 14666, 10, -4 }, { 2668, 10, -4 }, { -12531, 10, -4 }, { -11656, 10, -4 }, { 19962, 10, -4 }, { -4307, 10, -4 }, { -27143, 10, -4 }, { 1301, 10, -3 }, { 963, 10, -4 }, { -4954, 10, -4 }, { -34895, 10, -4 }, { 18213, 10, -4 }, { 31718, 10, -4 }, { 1721, 10, -3 }, { -405, 10, -4 }, { -221, 10, -3 }, { -13976, 10, -4 }, { 7944, 10, -4 }, { -15665, 10, -4 }, { 6253, 10, -4 }, { -5551, 10, -4 }, { -2824, 10, -3 }, { 14851, 10, -4 }, { 5815, 10, -4 }, { 30303, 10, -4 }, { 21241, 10, -4 }, { -804, 10, -3 }, { 29229, 10, -4 }, { -13631, 10, -4 }, { -27542, 10, -4 }, { -32241, 10, -4 }, { -4507, 10, -4 }, { -4788, 10, -4 }, { -9712, 10, -4 }, { 54, 10, -2 }, { -45031, 10, -4 }, { -35805, 10, -4 }, { -30073, 10, -4 }, { 40162, 10, -4 }, { 20446, 10, -4 }, { -21898, 10, -4 }, { 17108, 10, -4 }, { 14094, 10, -4 }, { -621, 10, -3 }, { -38019, 10, -4 }, { -20682, 10, -4 }, { -2803, 10, -3 } }, z { { -1, 10, -2 }, { 10671, 10, -4 }, { 2237, 10, -4 }, { -7524, 10, -4 }, { -1179, 10, -4 }, { 834, 10, -4 }, { 1232, 10, -4 }, { -9136, 10, -4 }, { -12782, 10, -4 }, { -6358, 10, -4 }, { 201, 10, -4 }, { 1051, 10, -4 }, { 4041, 10, -4 }, { -6485, 10, -4 }, { 6799, 10, -4 }, { 412, 10, -4 }, { 127, 10, -4 }, { 6719, 10, -4 }, { 11987, 10, -4 }, { -10728, 10, -4 }, { 19, 10, -3 }, { -379, 10, -4 }, { 745, 10, -4 }, { 1934, 10, -4 }, { 2029, 10, -4 }, { -2842, 10, -4 }, { 6976, 10, -4 }, { -2763, 10, -4 }, { 7058, 10, -4 }, { 2188, 10, -4 }, { -7156, 10, -4 }, { -3412, 10, -4 }, { -18225, 10, -4 }, { -8629, 10, -4 }, { -2363, 10, -3 }, { -8623, 10, -4 }, { -11846, 10, -4 }, { 12001, 10, -4 }, { -1308, 10, -4 }, { 9958, 10, -4 }, { 11947, 10, -4 }, { 9959, 10, -4 }, { 21757, 10, -4 }, { 12975, 10, -4 }, { -1131, 10, -3 }, { -9089, 10, -4 }, { -20425, 10, -4 }, { -804, 10, -4 }, { 562, 10, -4 }, { -6781, 10, -4 }, { 11233, 10, -4 }, { 11, 10, -1 }, { 2566, 10, -4 }, { -11327, 10, -4 }, { -13491, 10, -4 }, { 312, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00313BCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 960403, 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 { 50833, 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 { "10411042 1 18410857663473687376", "11408170 108 18342175622711629079", "11411753 3 18338216233178093209", "11672396 167 18342172328561338687", "117089 54 18262524800812981323", "11963148 33 18337101277274987382", "12120059 9 18264745737075625066", "12516196 113 18412540999249759280", "12645989 146 18335702801784113325", "13248334 5 18122344854947807928", "13668630 136 18408602544097915172", "13673619 4 18113899377242961661", "13685833 64 18410855468887310888", "13690498 29 18040710360307540405", "13782708 43 18268429204471815009", "13811026 1 18411132532884759044", "14178184 131 18130782421321798055", "14931854 50 17603580816075282842", "15183329 4 15647054850498608572", "15351339 4 17821999870390522042", "15419008 91 18190157088714784380", "15510794 2 18409727344967753930", "15510800 12 18408613556135885146", "15773216 30 18264495169048587012", "16067689 68 17988937634841814043", "16992779 147 16413770821633543632", "18335252 98 18413107265476673544", "18603816 31 17703502312133328647", "18643901 69 18113058225325172909", "19301679 30 17488757683427088288", "20105231 36 17458070391758809699", "2026 5 18410575067505250714", "20691028 202 9222930570764011050", "21130935 74 18198906010426658689", "21150785 3 14273453691475250833", "21267235 1 18408888429621209368", "21682296 61 18336830883603095897", "22149856 69 18201444645252194976", "23522609 53 18121251846390985581", "23559900 14 18336538404076979137", "23569943 247 18411703210281574347", "25242607 90 18342451548078585434", "255183 451 18261111910864645380", "2851757 41 18336835277133951115", "3004659 81 17967250884696891484", "3383291 50 18334293197227640691", "3504750 166 18201717393213653077", "3627633 1 18337672997319862892", "4461854 278 17989491844099652966", "44880568 143 17967812705047950404", "5104073 3 11959743689597850285", "54039377 194 18410578387503570326", "5718773 13 18410854403935595655", "58083652 198 16128075802735286224", "5937810 71 11819264535025138799", "636775 8 18339931424826092694", "6691757 9 15482384331470662557", "9953998 17 12607401092152872141", "9962374 69 18267296710877712469", "999808 66 18410293618772136261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60926, 10, -2 }, { 2996, 10, -2 }, { 368, 10, -2 }, { 94, 10, -2 }, { 2107, 10, -2 }, { 48, 10, -2 }, { 4, 10, -2 }, { 3083, 10, -2 }, { 73, 10, -2 }, { -67, 10, -2 }, { 97, 10, -2 }, { -88, 10, -2 }, { 12, 10, -2 }, { 205, 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 { 1311739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 34, 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, 65, 129, 112, 58, 120, 41, 88, 149, 28, 57, 119, 150, 89, 31, 98, 48, 133, 19, 132, 69, 39, 127, 93, 151, 67, 124, 43, 105, 136, 106, 109, 32, 107, 96, 25, 76, 103, 8, 94, 56, 10, 111, 115, 42, 130, 45, 47, 68, 50, 134, 29, 86, 77, 126, 100, 138, 63, 78, 153, 44, 95, 114, 135, 75, 33, 73, 104, 23, 125, 85, 62, 140, 40, 144, 70, 117, 123, 84, 53, 121, 101, 131, 7, 118, 27, 26, 147, 116, 146, 46, 113, 38, 152, 72, 34, 71, 80, 2, 110, 61, 102, 141, 11, 64, 59, 35, 16, 90, 49, 66, 143, 4, 108, 54, 83, 137, 128, 99, 74, 12, 142, 13, 20, 24, 139, 145, 79, 30, 18, 122, 60, 87, 97, 52, 92, 15, 3, 148, 22, 91, 5, 82, 17, 36, 81, 6, 37, 14, 21, 9, 55, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 -0.14", "11 0.12", "12 0.06", "13 0.57", "14 -0.15", "15 -0.15", "17 0.05", "18 -0.15", "2 -0.57", "21 0.17", "22 -0.11", "23 0.44", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "48 0.15", "49 0.37", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.49", "8 0.3", "9 0.14" } }, { 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 { 86, 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 { "10", "1 19 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 21 22 23 rings", "5 5 8 9 10 11 rings", "6 10 11 14 15 17 18 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }