PC-Compounds ::= { { id { id cid 66717960 }, 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 }, element { cl, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 29, 30, 31, 31, 31 }, aid2 { 27, 22, 23, 13, 28, 31, 10, 11, 16, 13, 18, 41, 15, 20, 45, 20, 30, 25, 30, 13, 14, 32, 12, 33, 34, 15, 17, 35, 36, 37, 21, 38, 39, 40, 24, 42, 22, 43, 44, 20, 25, 26, 27, 46, 47, 48, 26, 28, 27, 49, 29, 50, 29, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 14, below 32, 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 }, conformers { { x { { -56071, 10, -4 }, { 37425, 10, -4 }, { -66, 10, -4 }, { 52734, 10, -4 }, { -14482, 10, -4 }, { 16129, 10, -4 }, { -11362, 10, -4 }, { -7327, 10, -4 }, { 15057, 10, -4 }, { -6616, 10, -4 }, { -24701, 10, -4 }, { -32025, 10, -4 }, { 3211, 10, -4 }, { -14723, 10, -4 }, { -25391, 10, -4 }, { -20512, 10, -4 }, { -46024, 10, -4 }, { 2756, 10, -3 }, { 11396, 10, -4 }, { -253, 10, -3 }, { -33103, 10, -4 }, { 29913, 10, -4 }, { 30949, 10, -4 }, { -53444, 10, -4 }, { 19847, 10, -4 }, { 1717, 10, -3 }, { -46979, 10, -4 }, { 39154, 10, -4 }, { 336, 10, -2 }, { 1716, 10, -4 }, { 59494, 10, -4 }, { -543, 10, -4 }, { -32129, 10, -4 }, { -20099, 10, -4 }, { -7982, 10, -4 }, { -21616, 10, -4 }, { -20481, 10, -4 }, { -12891, 10, -4 }, { -28304, 10, -4 }, { -24926, 10, -4 }, { 17934, 10, -4 }, { -51269, 10, -4 }, { 25859, 10, -4 }, { 36289, 10, -4 }, { -7244, 10, -4 }, { -2834, 10, -3 }, { 36419, 10, -4 }, { 20821, 10, -4 }, { -64231, 10, -4 }, { 10623, 10, -4 }, { 40255, 10, -4 }, { -2166, 10, -4 }, { 70194, 10, -4 }, { 56049, 10, -4 }, { 57942, 10, -4 } }, y { { -3131, 10, -3 }, { 9401, 10, -4 }, { 3667, 10, -3 }, { -1137, 10, -3 }, { 20117, 10, -4 }, { 29252, 10, -4 }, { -6778, 10, -4 }, { -29295, 10, -4 }, { -37782, 10, -4 }, { 32683, 10, -4 }, { 19648, 10, -4 }, { 6329, 10, -4 }, { 32977, 10, -4 }, { 45704, 10, -4 }, { -6205, 10, -4 }, { 17566, 10, -4 }, { 683, 10, -3 }, { 31317, 10, -4 }, { -15444, 10, -4 }, { -17474, 10, -4 }, { -17704, 10, -4 }, { 20023, 10, -4 }, { -1849, 10, -4 }, { -4743, 10, -4 }, { -26118, 10, -4 }, { -3459, 10, -4 }, { -16991, 10, -4 }, { -12433, 10, -4 }, { -24402, 10, -4 }, { -38771, 10, -4 }, { -6389, 10, -4 }, { 32666, 10, -4 }, { 27541, 10, -4 }, { 21715, 10, -4 }, { 54307, 10, -4 }, { 46081, 10, -4 }, { 4714, 10, -3 }, { 17813, 10, -4 }, { 24842, 10, -4 }, { 7559, 10, -4 }, { 2562, 10, -3 }, { 16347, 10, -4 }, { 40666, 10, -4 }, { 3263, 10, -3 }, { 2323, 10, -4 }, { -27409, 10, -4 }, { 23961, 10, -4 }, { 16716, 10, -4 }, { -4012, 10, -4 }, { 4655, 10, -4 }, { -32566, 10, -4 }, { -48224, 10, -4 }, { -5983, 10, -4 }, { 3707, 10, -4 }, { -13061, 10, -4 } }, z { { 9529, 10, -4 }, { 10179, 10, -4 }, { 12182, 10, -4 }, { 2986, 10, -4 }, { -1048, 10, -3 }, { -2631, 10, -4 }, { 1269, 10, -4 }, { -6222, 10, -4 }, { -8074, 10, -4 }, { -10849, 10, -4 }, { 204, 10, -4 }, { 1957, 10, -4 }, { 912, 10, -4 }, { -10985, 10, -4 }, { 2741, 10, -4 }, { -23642, 10, -4 }, { 3466, 10, -4 }, { 613, 10, -3 }, { 4, 10, -4 }, { -1745, 10, -4 }, { 5196, 10, -4 }, { 16116, 10, -4 }, { 5963, 10, -4 }, { 5666, 10, -4 }, { -3553, 10, -4 }, { 4924, 10, -4 }, { 6579, 10, -4 }, { 2205, 10, -4 }, { -2381, 10, -4 }, { -9113, 10, -4 }, { -8532, 10, -4 }, { -20006, 10, -4 }, { -1499, 10, -4 }, { 9933, 10, -4 }, { -11845, 10, -4 }, { -19473, 10, -4 }, { -1782, 10, -4 }, { -31516, 10, -4 }, { -2615, 10, -3 }, { -24133, 10, -4 }, { -11941, 10, -4 }, { 2985, 10, -4 }, { 11586, 10, -4 }, { -35, 10, -3 }, { -462, 10, -4 }, { 6285, 10, -4 }, { 24019, 10, -4 }, { 21243, 10, -4 }, { 6768, 10, -4 }, { 7856, 10, -4 }, { -5163, 10, -4 }, { -12701, 10, -4 }, { -6318, 10, -4 }, { -10985, 10, -4 }, { -17071, 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 "03FA090800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1207504, 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 { 55984, 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 { "10074138 170 16317214579257359386", "10670039 82 18265071145600088702", "10675989 125 16174798111050608348", "11513181 2 17697889411845634022", "12156800 1 17055037699204657060", "12403259 226 18339080380581392770", "12422481 6 18335430110210903577", "12925494 130 18270964545110267897", "13122387 1 17547849651397383220", "13140716 1 18339074895854940777", "13402501 40 18410009905711327912", "1361 2 18267300027062190955", "13726171 33 18192153703352253648", "138480 1 18337113457500986765", "13965767 371 17981299482019135216", "14114211 80 18198367193419674156", "14117953 113 18412265026183865695", "14363568 33 18265625453493961768", "14725015 67 18262224530589320081", "15403338 16 17243261033442560339", "15927050 60 17619921994052338669", "16067689 391 16767610920809978934", "19591789 44 18411981390432201812", "19611394 137 17971210337084068419", "1979834 28 18195246843839508417", "19930381 70 18412823577705478297", "20764821 26 18267845324646908204", "21033648 29 17988912384033034755", "22113638 7 17977660136816753109", "23536364 44 17554623794608865670", "23559900 14 18412260623752599387", "3493558 16 16735829871973436246", "350125 39 18412548729874023626", "373842 8 17471857378076085811", "469060 322 18265350429573798344", "5309563 4 18409448102762211257", "6287921 2 18270686479788787823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59732, 10, -2 }, { 1023, 10, -2 }, { 594, 10, -2 }, { 125, 10, -2 }, { 146, 10, -2 }, { 292, 10, -2 }, { 32, 10, -2 }, { -621, 10, -2 }, { -257, 10, -2 }, { 25, 10, -2 }, { 136, 10, -2 }, { 8, 10, -2 }, { 71, 10, -2 }, { 231, 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 { 1276672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 17, 9, 6, 14, 4, 16, 15, 10, 19, 13, 3, 8, 5, 2, 7, 12, 18 } } } } }, 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 -0.18", "10 0.33", "11 0.41", "12 -0.14", "13 0.57", "15 0.1", "16 0.27", "17 -0.15", "18 0.3", "2 -0.36", "20 0.41", "21 -0.15", "22 0.28", "23 0.08", "24 -0.15", "25 0.31", "26 -0.15", "27 0.18", "28 0.08", "29 -0.15", "3 -0.57", "30 0.47", "31 0.28", "4 -0.36", "41 0.37", "42 0.15", "45 0.4", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { 26, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "3 7 8 20 cation", "3 8 9 30 cation", "6 12 15 17 21 24 27 rings", "6 19 23 25 26 28 29 rings", "6 8 9 19 20 25 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 9 } } }