PC-Compounds ::= { { id { id cid 44382107 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 14, 16, 17, 25, 28, 31, 10, 11, 14, 12, 13, 15, 22, 23, 47, 20, 24, 22, 24, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 20, 45, 20, 21, 22, 46, 26, 27, 48, 49, 50, 51, 28, 52, 29, 30, 30, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -47724, 10, -4 }, { 32579, 10, -4 }, { 18047, 10, -4 }, { -61904, 10, -4 }, { 52962, 10, -4 }, { 72796, 10, -4 }, { -30553, 10, -4 }, { -785, 10, -3 }, { -29193, 10, -4 }, { 51389, 10, -4 }, { 60706, 10, -4 }, { 65039, 10, -4 }, { 74361, 10, -4 }, { 39939, 10, -4 }, { 85826, 10, -4 }, { 18917, 10, -4 }, { 11696, 10, -4 }, { 12256, 10, -4 }, { -8798, 10, -4 }, { -1616, 10, -4 }, { -2174, 10, -4 }, { -22635, 10, -4 }, { -42883, 10, -4 }, { -21297, 10, -4 }, { 20163, 10, -4 }, { -46343, 10, -4 }, { -5161, 10, -3 }, { -58528, 10, -4 }, { -63797, 10, -4 }, { -67256, 10, -4 }, { -52516, 10, -4 }, { 45317, 10, -4 }, { 46279, 10, -4 }, { 62367, 10, -4 }, { 55256, 10, -4 }, { 70494, 10, -4 }, { 63374, 10, -4 }, { 79596, 10, -4 }, { 80409, 10, -4 }, { 41397, 10, -4 }, { 34219, 10, -4 }, { 91395, 10, -4 }, { 84601, 10, -4 }, { 91926, 10, -4 }, { 17998, 10, -4 }, { -7582, 10, -4 }, { -27833, 10, -4 }, { -26259, 10, -4 }, { 25376, 10, -4 }, { 10596, 10, -4 }, { 26375, 10, -4 }, { -39198, 10, -4 }, { -70711, 10, -4 }, { -76761, 10, -4 }, { -56855, 10, -4 }, { -43118, 10, -4 }, { -50964, 10, -4 } }, y { { 29708, 10, -4 }, { -2102, 10, -4 }, { 20548, 10, -4 }, { -11112, 10, -4 }, { -5126, 10, -4 }, { 4568, 10, -4 }, { 5867, 10, -4 }, { -27121, 10, -4 }, { -1681, 10, -3 }, { 7813, 10, -4 }, { -14366, 10, -4 }, { 1381, 10, -3 }, { -8373, 10, -4 }, { -10843, 10, -4 }, { 10287, 10, -4 }, { -2539, 10, -4 }, { 8802, 10, -4 }, { -14532, 10, -4 }, { -3978, 10, -4 }, { -15499, 10, -4 }, { 8119, 10, -4 }, { -5335, 10, -4 }, { 7035, 10, -4 }, { -27145, 10, -4 }, { 29403, 10, -4 }, { -2603, 10, -4 }, { 17565, 10, -4 }, { -1711, 10, -4 }, { 18458, 10, -4 }, { 882, 10, -3 }, { -21607, 10, -4 }, { 6785, 10, -4 }, { 14957, 10, -4 }, { -23765, 10, -4 }, { -16816, 10, -4 }, { 16278, 10, -4 }, { 23199, 10, -4 }, { -1539, 10, -3 }, { -7334, 10, -4 }, { -20256, 10, -4 }, { -13012, 10, -4 }, { 3554, 10, -4 }, { 1972, 10, -3 }, { 12203, 10, -4 }, { -23333, 10, -4 }, { 17097, 10, -4 }, { 14355, 10, -4 }, { -36537, 10, -4 }, { 38269, 10, -4 }, { 32508, 10, -4 }, { 24633, 10, -4 }, { -10506, 10, -4 }, { 266, 10, -2 }, { 9566, 10, -4 }, { -28198, 10, -4 }, { -17769, 10, -4 }, { -27685, 10, -4 } }, z { { -13493, 10, -4 }, { -12518, 10, -4 }, { -5421, 10, -4 }, { 2635, 10, -3 }, { -609, 10, -4 }, { 18058, 10, -4 }, { -5702, 10, -4 }, { -16151, 10, -4 }, { -11819, 10, -4 }, { 6145, 10, -4 }, { 7767, 10, -4 }, { 9697, 10, -4 }, { 11307, 10, -4 }, { -3974, 10, -4 }, { 21402, 10, -4 }, { -11622, 10, -4 }, { -8071, 10, -4 }, { -1431, 10, -3 }, { -9934, 10, -4 }, { -13531, 10, -4 }, { -7216, 10, -4 }, { -9261, 10, -4 }, { 906, 10, -4 }, { -15154, 10, -4 }, { -16407, 10, -4 }, { 10376, 10, -4 }, { -1837, 10, -4 }, { 17105, 10, -4 }, { 4891, 10, -4 }, { 14362, 10, -4 }, { 28662, 10, -4 }, { 15241, 10, -4 }, { -41, 10, -3 }, { 2363, 10, -4 }, { 16985, 10, -4 }, { 487, 10, -4 }, { 15118, 10, -4 }, { 17913, 10, -4 }, { 2195, 10, -4 }, { -9406, 10, -4 }, { 5161, 10, -4 }, { 28012, 10, -4 }, { 26838, 10, -4 }, { 12501, 10, -4 }, { -17166, 10, -4 }, { -4335, 10, -4 }, { -10585, 10, -4 }, { -17275, 10, -4 }, { -12699, 10, -4 }, { -20725, 10, -4 }, { -24053, 10, -4 }, { 1239, 10, -3 }, { 2871, 10, -4 }, { 19573, 10, -4 }, { 36254, 10, -4 }, { 32776, 10, -4 }, { 19682, 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 "02A5379B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1263427, 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 { 61076, 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 18412547608565604560", "10319926 262 18113628871807221427", "10554248 39 15769501941635721902", "10693767 8 12180139703819783776", "10906281 52 16343713148529485736", "12035758 1 18410576162747687820", "12107183 9 18341606036569433792", "12403259 118 18335712641554403077", "12422481 6 18410566297730204300", "12760667 363 13262398847489329141", "12895837 130 14548743893915581099", "13540713 5 18195527232015095390", "13583140 156 17748820805326841487", "13673619 4 14779265310992420062", "13690498 29 10159394511377319145", "13782708 43 14490469794511909862", "14950920 106 17531534290716377527", "15021287 119 18186797015249025285", "15519825 34 17677054662900257355", "15684973 49 17773592926665426142", "16110190 28 18410288138425749108", "16994733 274 14692573178302271587", "17913733 40 18059307469909976887", "17980427 23 17917703643384609044", "18603816 31 15791737425313428153", "2026 5 13768473229771472544", "20567600 247 14923936852157827720", "21033648 29 18270971124878644149", "21424621 283 15984838003748245403", "21637258 2 15647055979579174470", "21792938 703 13696734617757720040", "22122407 14 15697712718450040426", "23559900 14 17754207222877110511", "23569914 152 11749977787118290699", "23569943 247 13767920196027443368", "23576562 1 13828978366520358888", "24771293 8 18131344228982229628", "255183 313 18343018895941264231", "2838139 119 15051726495431156898", "397830 11 18334582377332845264", "4098825 35 12391245863802509829", "4169191 19 17418087741608811064", "4173938 188 17846779638157865803", "504843 32 16988551433653031911", "5104073 3 18269271434183080866", "57527293 21 17678481825467931725", "58083652 198 17677315234677151172", "6009941 240 17604140420175489668", "6691757 9 17774999124163255175", "7226269 152 17632856408376100369" } }, { 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 }, { 2207, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 2465, 10, -2 }, { 53, 10, -2 }, { 11, 10, -1 }, { 453, 10, -2 }, { 209, 10, -1 }, { -259, 10, -2 }, { -101, 10, -2 }, { -119, 10, -2 }, { -103, 10, -2 }, { 198, 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 { 1273481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 335, 10, 0 } } } } }, 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, 124, 153, 37, 99, 104, 154, 79, 78, 89, 159, 27, 149, 138, 17, 161, 152, 133, 129, 112, 103, 145, 136, 143, 127, 150, 125, 21, 74, 62, 63, 45, 22, 81, 82, 92, 56, 148, 84, 131, 77, 118, 36, 3, 135, 114, 41, 96, 10, 140, 75, 6, 73, 126, 97, 80, 85, 94, 156, 66, 55, 117, 122, 16, 38, 71, 69, 121, 68, 160, 151, 113, 107, 95, 132, 106, 44, 13, 49, 134, 48, 83, 42, 101, 65, 31, 110, 146, 109, 137, 91, 58, 67, 119, 116, 60, 12, 147, 32, 158, 98, 19, 128, 123, 15, 28, 18, 11, 54, 5, 120, 35, 26, 155, 87, 70, 102, 53, 142, 7, 14, 72, 23, 88, 4, 39, 76, 115, 57, 93, 40, 90, 139, 47, 59, 100, 157, 105, 51, 33, 52, 9, 50, 64, 111, 86, 24, 29, 20, 144, 141, 43, 8, 108, 2, 34, 130, 25, 30, 61, 46 } } } } }, 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 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.55", "15 0.27", "16 0.08", "17 0.08", "18 -0.15", "2 -0.36", "20 0.31", "21 -0.15", "22 0.41", "23 0.1", "24 0.47", "25 0.28", "26 -0.15", "27 0.18", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "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 { 82, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "3 7 9 22 cation", "3 8 9 24 cation", "6 16 17 18 19 20 21 rings", "6 23 26 27 28 29 30 rings", "6 5 6 10 11 12 13 rings", "6 8 9 19 20 22 24 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }