PC-Compounds ::= { { id { id cid 6438629 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 8, 39, 23, 51, 23, 5, 7, 10, 11, 6, 24, 25, 8, 26, 27, 9, 12, 9, 28, 13, 29, 30, 31, 32, 33, 34, 14, 35, 36, 37, 38, 15, 40, 16, 17, 41, 42, 43, 18, 44, 19, 45, 20, 46, 21, 22, 47, 48, 49, 23, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 9, below 28, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 35, right 14, rtop 40, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 45, right 19, rtop 46, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 21, right 22, rtop 50, rbottom 23, 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 }, conformers { { x { { -50553, 10, -4 }, { 8187, 10, -3 }, { 82616, 10, -4 }, { -46335, 10, -4 }, { -58554, 10, -4 }, { -62854, 10, -4 }, { -35456, 10, -4 }, { -51451, 10, -4 }, { -37836, 10, -4 }, { -51069, 10, -4 }, { -41158, 10, -4 }, { -22498, 10, -4 }, { -2772, 10, -3 }, { -10859, 10, -4 }, { 2527, 10, -4 }, { 347, 10, -3 }, { 1398, 10, -3 }, { 27668, 10, -4 }, { 38261, 10, -4 }, { 52429, 10, -4 }, { 55587, 10, -4 }, { 61624, 10, -4 }, { 76311, 10, -4 }, { -56143, 10, -4 }, { -67024, 10, -4 }, { -65909, 10, -4 }, { -71587, 10, -4 }, { -54116, 10, -4 }, { -59571, 10, -4 }, { -54198, 10, -4 }, { -43185, 10, -4 }, { -49242, 10, -4 }, { -33309, 10, -4 }, { -37046, 10, -4 }, { -22659, 10, -4 }, { -32687, 10, -4 }, { -20292, 10, -4 }, { -22769, 10, -4 }, { -44684, 10, -4 }, { -1078, 10, -3 }, { -1168, 10, -4 }, { 13466, 10, -4 }, { -1866, 10, -4 }, { 13044, 10, -4 }, { 29432, 10, -4 }, { 36339, 10, -4 }, { 52479, 10, -4 }, { 66181, 10, -4 }, { 50429, 10, -4 }, { 58404, 10, -4 }, { 91655, 10, -4 } }, y { { -27301, 10, -4 }, { -15042, 10, -4 }, { 1183, 10, -4 }, { 10551, 10, -4 }, { 2106, 10, -4 }, { -7909, 10, -4 }, { 1755, 10, -4 }, { -17562, 10, -4 }, { -11008, 10, -4 }, { 21289, 10, -4 }, { 17703, 10, -4 }, { 8118, 10, -4 }, { -2025, 10, -3 }, { 1741, 10, -4 }, { 7461, 10, -4 }, { 21936, 10, -4 }, { 639, 10, -4 }, { 5338, 10, -4 }, { -256, 10, -3 }, { 116, 10, -3 }, { 15363, 10, -4 }, { -8257, 10, -4 }, { -6455, 10, -4 }, { -3352, 10, -4 }, { 8636, 10, -4 }, { -2663, 10, -4 }, { -13445, 10, -4 }, { -22877, 10, -4 }, { 26947, 10, -4 }, { 16855, 10, -4 }, { 28563, 10, -4 }, { 23172, 10, -4 }, { 24999, 10, -4 }, { 10521, 10, -4 }, { 18442, 10, -4 }, { -27047, 10, -4 }, { -15008, 10, -4 }, { -26449, 10, -4 }, { -34426, 10, -4 }, { -8427, 10, -4 }, { 2324, 10, -3 }, { 26178, 10, -4 }, { 28293, 10, -4 }, { -979, 10, -3 }, { 15545, 10, -4 }, { -12854, 10, -4 }, { 17263, 10, -4 }, { 17874, 10, -4 }, { 22439, 10, -4 }, { -18183, 10, -4 }, { -14354, 10, -4 } }, z { { -6226, 10, -4 }, { -11263, 10, -4 }, { 4708, 10, -4 }, { -495, 10, -3 }, { -9472, 10, -4 }, { 1129, 10, -4 }, { 1647, 10, -4 }, { 419, 10, -3 }, { 5615, 10, -4 }, { 5117, 10, -4 }, { -17674, 10, -4 }, { 3325, 10, -4 }, { 12048, 10, -4 }, { 127, 10, -3 }, { 2753, 10, -4 }, { 7009, 10, -4 }, { 57, 10, -3 }, { 1747, 10, -4 }, { -741, 10, -4 }, { 19, 10, -3 }, { 4122, 10, -4 }, { -2733, 10, -4 }, { -2381, 10, -4 }, { -18699, 10, -4 }, { -11939, 10, -4 }, { 10252, 10, -4 }, { -2521, 10, -4 }, { 13406, 10, -4 }, { 1132, 10, -4 }, { 14633, 10, -4 }, { 7344, 10, -4 }, { -22671, 10, -4 }, { -15391, 10, -4 }, { -24864, 10, -4 }, { 6656, 10, -4 }, { 19076, 10, -4 }, { 18114, 10, -4 }, { 4511, 10, -4 }, { -3171, 10, -4 }, { -2575, 10, -4 }, { 1686, 10, -3 }, { 781, 10, -3 }, { -162, 10, -4 }, { -2489, 10, -4 }, { 4827, 10, -4 }, { -3776, 10, -4 }, { 14453, 10, -4 }, { 3393, 10, -4 }, { -2469, 10, -4 }, { -5852, 10, -4 }, { -11402, 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 "00623EE500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620163, 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 { 45727, 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 10015862077079353100", "10165383 225 18262516971836959445", "11135926 11 18339079289643790823", "11315181 36 18413672422183507041", "11524674 6 17561362898200357919", "11719270 70 18343300345744672198", "12091667 2 17167865248824645281", "12166972 35 18187087273866885868", "12516196 113 18343581854468866888", "13288520 33 18410293627494036937", "13668630 136 18413673500547274414", "13885169 127 18411419484298368760", "14251752 14 18113897148280866290", "14933364 13 18408886243994454596", "15119646 104 16950552248126671546", "15183329 4 16081084883714393688", "15419008 91 18338779170979517368", "15510794 2 18342740698974237038", "15716309 27 16773796995895634024", "17093844 174 18410291402368908905", "17844677 252 18412269457999615360", "18006028 8 18131632283722087544", "18681886 176 18334853957069058744", "19489759 90 18260266352326072281", "21150785 3 15719395048815359138", "21267235 1 18260552260152118387", "21360443 120 17095240302307624610", "21623969 137 17703795812474700662", "21709351 56 18113615707215689885", "21756936 100 16081371809332274065", "220451 1 17894911793900981056", "22224240 67 15985100817455779278", "23035841 295 18334014986589039584", "23081809 10 16588297268487923936", "23198884 109 16877943841000671953", "23559900 14 18267014132796319377", "3004659 81 18186801392279472896", "335352 9 18335132086930942493", "4073 2 18041284361174715858", "559249 180 18335420166712753331", "59755656 215 18335422327556355686", "59755656 520 14923950045733216169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 2314, 10, -2 }, { 217, 10, -2 }, { 1, 10, 0 }, { 4397, 10, -2 }, { 3, 10, -1 }, { 22, 10, -2 }, { 643, 10, -2 }, { 41, 10, -1 }, { -306, 10, -2 }, { -9, 10, -2 }, { -66, 10, -2 }, { -11, 10, -2 }, { 148, 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 { 92014, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2662, 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 { 2, 36, 47, 38, 27, 22, 18, 46, 5, 21, 3, 16, 4, 50, 32, 24, 49, 41, 33, 14, 48, 11, 7, 30, 6, 25, 35, 13, 26, 1, 19, 10, 9, 28, 42, 12, 44, 23, 20, 34, 15, 29, 8, 39, 17, 43, 37, 31, 40, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 0.14", "22 -0.14", "23 0.71", "3 -0.57", "35 0.15", "39 0.4", "4 0.14", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "50 0.15", "51 0.5", "7 -0.14", "8 0.42", "9 -0.28" } }, { 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 { 58, 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 { "9", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "3 4 10 11 hydrophobe", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }