PC-Compounds ::= { { id { id cid 69755273 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { f, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 15, 27, 30, 28, 31, 29, 32, 8, 10, 12, 9, 11, 15, 11, 13, 33, 10, 14, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 19, 20, 47, 21, 48, 22, 49, 24, 50, 23, 51, 23, 52, 25, 26, 28, 53, 27, 54, 29, 29, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 14, below 34, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 47, right 20, rtop 50, rbottom 24, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -81849, 10, -4 }, { 5794, 10, -4 }, { 72932, 10, -4 }, { 43936, 10, -4 }, { 69427, 10, -4 }, { -37421, 10, -4 }, { -10851, 10, -4 }, { -32475, 10, -4 }, { -15331, 10, -4 }, { -26716, 10, -4 }, { -21571, 10, -4 }, { -48636, 10, -4 }, { -27421, 10, -4 }, { -19295, 10, -4 }, { 2368, 10, -4 }, { -57511, 10, -4 }, { 13051, 10, -4 }, { -54976, 10, -4 }, { -68268, 10, -4 }, { 24978, 10, -4 }, { -632, 10, -2 }, { -76493, 10, -4 }, { -73959, 10, -4 }, { 36618, 10, -4 }, { 34814, 10, -4 }, { 49441, 10, -4 }, { 60461, 10, -4 }, { 45834, 10, -4 }, { 58657, 10, -4 }, { 80085, 10, -4 }, { 44257, 10, -4 }, { 73317, 10, -4 }, { -4075, 10, -3 }, { -7097, 10, -4 }, { -304, 10, -2 }, { -22565, 10, -4 }, { -25907, 10, -4 }, { -17469, 10, -4 }, { -54908, 10, -4 }, { -45311, 10, -4 }, { -24425, 10, -4 }, { -35235, 10, -4 }, { -18738, 10, -4 }, { -27871, 10, -4 }, { -21939, 10, -4 }, { -11001, 10, -4 }, { 1112, 10, -3 }, { -46766, 10, -4 }, { -7034, 10, -3 }, { 26634, 10, -4 }, { -61257, 10, -4 }, { -84865, 10, -4 }, { 24965, 10, -4 }, { 50962, 10, -4 }, { 89851, 10, -4 }, { 74717, 10, -4 }, { 8162, 10, -3 }, { 42673, 10, -4 }, { 53983, 10, -4 }, { 36274, 10, -4 }, { 82013, 10, -4 }, { 65237, 10, -4 }, { 76102, 10, -4 } }, y { { 32134, 10, -4 }, { -33655, 10, -4 }, { -8557, 10, -4 }, { 29459, 10, -4 }, { 18917, 10, -4 }, { -11451, 10, -4 }, { -17591, 10, -4 }, { -25292, 10, -4 }, { -3496, 10, -4 }, { -1579, 10, -4 }, { -27591, 10, -4 }, { -8661, 10, -4 }, { -2951, 10, -3 }, { 131, 10, -3 }, { -21915, 10, -4 }, { 224, 10, -3 }, { -11732, 10, -4 }, { 1556, 10, -3 }, { -982, 10, -4 }, { -15306, 10, -4 }, { 25657, 10, -4 }, { 9114, 10, -4 }, { 22434, 10, -4 }, { -6344, 10, -4 }, { 7488, 10, -4 }, { -1169, 10, -3 }, { -3207, 10, -4 }, { 15971, 10, -4 }, { 10623, 10, -4 }, { -11082, 10, -4 }, { 35903, 10, -4 }, { 22831, 10, -4 }, { -32039, 10, -4 }, { 2836, 10, -4 }, { 8637, 10, -4 }, { -213, 10, -3 }, { -26981, 10, -4 }, { -37706, 10, -4 }, { -17611, 10, -4 }, { -6183, 10, -4 }, { -40051, 10, -4 }, { -28467, 10, -4 }, { -23682, 10, -4 }, { -4219, 10, -4 }, { 11936, 10, -4 }, { 13, 10, -4 }, { -1913, 10, -4 }, { 18241, 10, -4 }, { -11316, 10, -4 }, { -25416, 10, -4 }, { 36025, 10, -4 }, { 6611, 10, -4 }, { 12019, 10, -4 }, { -22462, 10, -4 }, { -15248, 10, -4 }, { -18345, 10, -4 }, { -1794, 10, -4 }, { 46611, 10, -4 }, { 3446, 10, -3 }, { 32074, 10, -4 }, { 29408, 10, -4 }, { 2832, 10, -3 }, { 14083, 10, -4 } }, z { { 7861, 10, -4 }, { 8169, 10, -4 }, { -3547, 10, -4 }, { -816, 10, -4 }, { -3251, 10, -4 }, { -3409, 10, -4 }, { 5492, 10, -4 }, { -4475, 10, -4 }, { 5087, 10, -4 }, { -5108, 10, -4 }, { 6106, 10, -4 }, { -12327, 10, -4 }, { -18365, 10, -4 }, { 19083, 10, -4 }, { 6648, 10, -4 }, { -6935, 10, -4 }, { 6042, 10, -4 }, { -10209, 10, -4 }, { 1339, 10, -4 }, { 1113, 10, -4 }, { -5214, 10, -4 }, { 6337, 10, -4 }, { 3059, 10, -4 }, { -39, 10, -4 }, { 11, 10, -3 }, { -127, 10, -3 }, { -2351, 10, -4 }, { -97, 10, -3 }, { -22, 10, -2 }, { 8533, 10, -4 }, { 11905, 10, -4 }, { -16399, 10, -4 }, { -1898, 10, -4 }, { 1669, 10, -4 }, { -3835, 10, -4 }, { -15255, 10, -4 }, { 16168, 10, -4 }, { 5141, 10, -4 }, { -13492, 10, -4 }, { -22501, 10, -4 }, { -18258, 10, -4 }, { -25958, 10, -4 }, { -2159, 10, -3 }, { 23047, 10, -4 }, { 18918, 10, -4 }, { 26118, 10, -4 }, { 10129, 10, -4 }, { -16802, 10, -4 }, { 399, 10, -3 }, { -2549, 10, -4 }, { -7796, 10, -4 }, { 12784, 10, -4 }, { 844, 10, -4 }, { -1391, 10, -4 }, { 5923, 10, -4 }, { 14718, 10, -4 }, { 14117, 10, -4 }, { 10362, 10, -4 }, { 16714, 10, -4 }, { 18342, 10, -4 }, { -15579, 10, -4 }, { -21335, 10, -4 }, { -22359, 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 "0428618900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1170394, 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 { 40607, 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 17894915084510483403", "10369192 42 18342176640644804447", "10391435 84 10951754271034054535", "10625338 131 18408881823998380001", "11410812 94 15051457046320625562", "11456790 92 18260261920120316176", "1200032 147 18113902658518237776", "12013929 29 18337113470681762652", "12788726 201 17560518379460920683", "12895837 130 18337956800167763615", "13690498 29 17772740805380947503", "14394314 77 18409733920611183253", "14556957 393 16773527628410912297", "14790565 3 18339921494898380289", "14931854 50 18202013135650065696", "15064981 113 17561093484103023076", "15064981 194 18267038317150059631", "15183329 4 18410846664520605317", "15276724 80 18261949640262035493", "15357212 105 16083083886338239382", "1577012 14 18336263544114035342", "15840311 113 18263648364837383061", "16126227 98 18335704949167657791", "16992727 255 18272369763355274307", "19302320 297 18187086139562671468", "19438510 23 18113335323540545851", "20105231 36 10881669197722517056", "2026 5 10087630495650233573", "20691028 202 18262237832108615340", "21033648 29 17968936521894750880", "21298829 104 18335140912012920276", "21304303 64 18113337514158534701", "21585482 111 18116994387012408693", "23389318 12 11599710801684163074", "23559900 14 18200023092201257248", "2838139 119 18411411826118602687", "4073 2 17968380151694603298", "4098825 35 18410572890214592907", "437815 12 11743832565328497067", "4394409 98 17203890781715684423", "44555599 121 18411704283426987176", "45377200 153 12613043756004941944", "504579 68 17917440843210582756", "5265222 85 18130783521128382695", "5385378 56 17749667390167347466", "563151 74 16660644016603349707", "5718773 13 9655573007177632007", "5911458 16 18272093747752119137", "6698420 124 18113340807987286786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61783, 10, -2 }, { 2562, 10, -2 }, { 392, 10, -2 }, { 123, 10, -2 }, { 159, 10, -2 }, { 105, 10, -2 }, { -9, 10, -2 }, { 1991, 10, -2 }, { -24, 10, -1 }, { -96, 10, -2 }, { 18, 10, -2 }, { -27, 10, -2 }, { -2, 10, -2 }, { -166, 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 { 1298, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 127, 93, 33, 147, 120, 149, 158, 134, 17, 164, 30, 59, 102, 13, 122, 145, 146, 111, 170, 157, 69, 106, 169, 89, 168, 185, 139, 78, 29, 22, 3, 90, 144, 126, 129, 56, 19, 124, 141, 40, 100, 143, 131, 136, 172, 75, 10, 159, 53, 155, 152, 130, 86, 114, 24, 73, 112, 160, 74, 163, 166, 109, 88, 142, 95, 4, 49, 83, 65, 51, 151, 57, 87, 140, 27, 187, 82, 21, 117, 184, 137, 46, 167, 66, 32, 81, 41, 165, 11, 104, 98, 50, 47, 118, 175, 125, 28, 43, 135, 186, 80, 97, 63, 64, 110, 178, 31, 52, 123, 174, 91, 107, 116, 132, 121, 58, 119, 36, 18, 67, 113, 71, 101, 154, 16, 153, 35, 84, 133, 26, 181, 44, 138, 77, 92, 12, 188, 156, 128, 85, 60, 5, 173, 23, 115, 180, 38, 62, 96, 6, 162, 105, 9, 48, 177, 183, 25, 55, 76, 94, 42, 182, 72, 37, 39, 108, 61, 8, 45, 171, 15, 99, 68, 2, 54, 7, 150, 161, 176, 20, 70, 14, 34, 148, 103, 79, 179 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 0.27", "11 0.3", "12 0.41", "15 0.62", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 0.19", "24 0.03", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.66", "8 0.27", "9 0.3" } }, { 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 { 92, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 16 18 19 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }