PC-Compounds ::= { { id { id cid 5281764 }, 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 }, element { o, o, o, o, o, o, 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, c, c, c, h, h, 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, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32 }, aid2 { 13, 17, 14, 18, 15, 47, 16, 48, 15, 16, 17, 18, 29, 49, 30, 50, 33, 51, 34, 52, 14, 15, 35, 16, 36, 21, 22, 23, 25, 27, 24, 26, 28, 23, 37, 24, 38, 39, 40, 29, 41, 30, 42, 31, 43, 32, 44, 33, 34, 33, 45, 34, 46 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, planar { left 21, ltop 17, lbottom 37, right 23, rtop 39, rbottom 19, parity opposite, type planar }, planar { left 22, ltop 18, lbottom 38, right 24, rtop 40, rbottom 20, parity opposite, 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, 52 }, conformers { { x { { -17147, 10, -4 }, { 17056, 10, -4 }, { 11681, 10, -4 }, { -10483, 10, -4 }, { -10534, 10, -4 }, { 11904, 10, -4 }, { -12757, 10, -4 }, { 12597, 10, -4 }, { -77822, 10, -4 }, { 77339, 10, -4 }, { -95996, 10, -4 }, { 95635, 10, -4 }, { -3377, 10, -4 }, { 3268, 10, -4 }, { -1325, 10, -4 }, { 2326, 10, -4 }, { -20462, 10, -4 }, { 20296, 10, -4 }, { -55298, 10, -4 }, { 55037, 10, -4 }, { -35127, 10, -4 }, { 34928, 10, -4 }, { -40863, 10, -4 }, { 40638, 10, -4 }, { -59838, 10, -4 }, { 59481, 10, -4 }, { -64423, 10, -4 }, { 64223, 10, -4 }, { -73503, 10, -4 }, { 73113, 10, -4 }, { -78088, 10, -4 }, { 77853, 10, -4 }, { -82629, 10, -4 }, { 82299, 10, -4 }, { 1261, 10, -4 }, { -1397, 10, -4 }, { -40645, 10, -4 }, { 40445, 10, -4 }, { -34772, 10, -4 }, { 34549, 10, -4 }, { -52752, 10, -4 }, { 52348, 10, -4 }, { -61366, 10, -4 }, { 61243, 10, -4 }, { -85096, 10, -4 }, { 8491, 10, -3 }, { 12715, 10, -4 }, { -11019, 10, -4 }, { -70129, 10, -4 }, { 69615, 10, -4 }, { -100764, 10, -4 }, { 100454, 10, -4 } }, y { { 1735, 10, -3 }, { 17333, 10, -4 }, { 36217, 10, -4 }, { 37054, 10, -4 }, { 40698, 10, -4 }, { 40768, 10, -4 }, { -5266, 10, -4 }, { -5213, 10, -4 }, { -3873, 10, -3 }, { -39172, 10, -4 }, { -1826, 10, -3 }, { -18639, 10, -4 }, { 20344, 10, -4 }, { 20407, 10, -4 }, { 33443, 10, -4 }, { 33757, 10, -4 }, { 4094, 10, -4 }, { 4092, 10, -4 }, { -11569, 10, -4 }, { -11736, 10, -4 }, { 2969, 10, -4 }, { 2889, 10, -4 }, { -9148, 10, -4 }, { -924, 10, -3 }, { -2413, 10, -3 }, { -244, 10, -2 }, { -1299, 10, -4 }, { -1434, 10, -4 }, { -2642, 10, -3 }, { -26762, 10, -4 }, { -3591, 10, -4 }, { -3797, 10, -4 }, { -1615, 10, -3 }, { -1646, 10, -3 }, { 12833, 10, -4 }, { 13147, 10, -4 }, { 12195, 10, -4 }, { 12064, 10, -4 }, { -18084, 10, -4 }, { -1813, 10, -3 }, { -32164, 10, -4 }, { -32459, 10, -4 }, { 8572, 10, -4 }, { 8521, 10, -4 }, { 4484, 10, -4 }, { 4304, 10, -4 }, { 44643, 10, -4 }, { 45627, 10, -4 }, { -44559, 10, -4 }, { -4501, 10, -3 }, { -10046, 10, -4 }, { -10388, 10, -4 } }, z { { -5305, 10, -4 }, { 5301, 10, -4 }, { -16869, 10, -4 }, { 17223, 10, -4 }, { -17815, 10, -4 }, { 17151, 10, -4 }, { -7044, 10, -4 }, { 7657, 10, -4 }, { 7368, 10, -4 }, { -7046, 10, -4 }, { 259, 10, -3 }, { -3063, 10, -4 }, { -6808, 10, -4 }, { 6968, 10, -4 }, { -14254, 10, -4 }, { 14157, 10, -4 }, { -5613, 10, -4 }, { 5874, 10, -4 }, { -219, 10, -3 }, { 224, 10, -3 }, { -392, 10, -3 }, { 3961, 10, -4 }, { -3892, 10, -4 }, { 4126, 10, -4 }, { 1833, 10, -4 }, { -1559, 10, -4 }, { -4602, 10, -4 }, { 4253, 10, -4 }, { 3448, 10, -4 }, { -3349, 10, -4 }, { -2991, 10, -4 }, { 2467, 10, -4 }, { 1035, 10, -4 }, { -1335, 10, -4 }, { -13354, 10, -4 }, { 13763, 10, -4 }, { -2548, 10, -4 }, { 2276, 10, -4 }, { -5055, 10, -4 }, { 5604, 10, -4 }, { 3735, 10, -4 }, { -3149, 10, -4 }, { -7941, 10, -4 }, { 7408, 10, -4 }, { -4944, 10, -4 }, { 4108, 10, -4 }, { -21784, 10, -4 }, { 21961, 10, -4 }, { 8565, 10, -4 }, { -7972, 10, -4 }, { 493, 10, -4 }, { -1244, 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 "005097E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 794447, 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 { 71177, 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 18342457036635631928", "11059845 2 18058183735020210057", "11297750 10 18338785771648094512", "11497681 19 18410856521844991942", "11607047 191 12535633760310042965", "11672396 167 18339921641281716279", "117089 54 18335708260234684459", "11756154 67 18408323302483398439", "12013929 2 18408318879658710879", "12539745 222 17917715651738440312", "13150687 139 11242244126485827632", "13248334 5 18053377983673867528", "13631057 29 18336263436707977184", "13673619 4 18410569591426748821", "14340393 91 18040711455266004405", "15131766 46 15336268118099653528", "15152005 77 18201715137702715743", "15773216 30 18265337399192239308", "16067689 302 18273215318853887064", "16992752 21 18334018263723141188", "18335252 98 18341890789154369330", "19246450 95 17632304428734270355", "19301679 30 18130794408580132718", "19841028 212 18335419093076398794", "20771845 65 18342176704152156281", "21049683 271 18335701676160342516", "21130935 74 18124597746568597923", "21267235 1 18410854360616540515", "21344244 246 17968946409026212892", "21403212 168 10592047959902412236", "21716022 299 18114755935292409228", "22224240 67 10303814284883429955", "22899556 56 16629692713169460113", "23523787 8 14923942379216151641", "23523788 1 17417542319432743374", "23559900 14 18116429435761735357", "23729398 52 18268992175721907608", "255183 451 18187926222418024181", "3918712 181 9583250422185114119", "393628 179 11314312775833411798", "4107672 100 17677042431270949405", "437815 12 18410856577120501987", "44280117 145 18263363595536750036", "4461854 278 17561362898638474542", "5219985 9 18410854360632605136", "54039377 194 18410857659568597358", "5470011 282 18113618993572709134", "54728670 133 16414921816902525049", "5937810 71 11530746087017328015", "6057620 51 18187651276556500342", "6058803 2 16554505079856920613", "636775 8 18410578362488640806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62927, 10, -2 }, { 2915, 10, -2 }, { 521, 10, -2 }, { 116, 10, -2 }, { 12, 10, -1 }, { 384, 10, -2 }, { 0, 10, 0 }, { -4356, 10, -2 }, { 17, 10, -2 }, { -26, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 146, 10, -2 }, { 213, 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 { 1343249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3453, 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, 19, 20, 11, 13, 43, 59, 58, 72, 50, 63, 41, 25, 28, 67, 5, 55, 70, 16, 22, 36, 66, 3, 37, 17, 46, 26, 68, 10, 2, 69, 60, 30, 27, 71, 64, 7, 48, 9, 23, 35, 18, 49, 33, 62, 29, 39, 40, 34, 42, 6, 73, 52, 45, 56, 61, 44, 47, 24, 21, 14, 38, 15, 54, 51, 32, 12, 65, 57, 8, 53, 31, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.43", "10 -0.53", "11 -0.53", "12 -0.53", "13 0.34", "14 0.34", "15 0.66", "16 0.66", "17 0.71", "18 0.71", "19 0.03", "2 -0.43", "20 0.03", "21 -0.14", "22 -0.14", "23 -0.18", "24 -0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "30 0.08", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "48 0.5", "49 0.45", "5 -0.57", "50 0.45", "51 0.45", "52 0.45", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.53" } }, { 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 { 11, 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 { "14", "1 10 donor", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 3 5 15 anion", "3 4 6 16 anion", "6 19 25 27 29 31 33 rings", "6 20 26 28 30 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }