PC-Compounds ::= { { id { id cid 16745542 }, 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 }, element { 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, 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, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 12, 11, 20, 22, 13, 14, 7, 8, 11, 26, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 13, 14, 15, 16, 18, 35, 36, 37, 17, 22, 18, 19, 38, 20, 39, 21, 23, 40, 41, 42, 24, 43, 44, 25, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, 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, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 14, below 15, 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 }, conformers { { x { { -26167, 10, -4 }, { -23522, 10, -4 }, { 30014, 10, -4 }, { -9207, 10, -4 }, { -16743, 10, -4 }, { -45276, 10, -4 }, { -48099, 10, -4 }, { -51464, 10, -4 }, { -56698, 10, -4 }, { -52861, 10, -4 }, { -30508, 10, -4 }, { -12314, 10, -4 }, { -4697, 10, -4 }, { -8829, 10, -4 }, { -9721, 10, -4 }, { 8732, 10, -4 }, { 12925, 10, -4 }, { 4806, 10, -4 }, { 26269, 10, -4 }, { 34157, 10, -4 }, { 47967, 10, -4 }, { 17328, 10, -4 }, { 58457, 10, -4 }, { 72498, 10, -4 }, { 8295, 10, -3 }, { -49847, 10, -4 }, { -38855, 10, -4 }, { -53344, 10, -4 }, { -61445, 10, -4 }, { -45713, 10, -4 }, { -55, 10, -1 }, { -67315, 10, -4 }, { -60379, 10, -4 }, { -43296, 10, -4 }, { -15568, 10, -4 }, { 854, 10, -4 }, { -12725, 10, -4 }, { 7746, 10, -4 }, { 2964, 10, -3 }, { 50343, 10, -4 }, { 48385, 10, -4 }, { 15491, 10, -4 }, { 56256, 10, -4 }, { 5812, 10, -3 }, { 74967, 10, -4 }, { 72851, 10, -4 }, { 80958, 10, -4 }, { 92911, 10, -4 }, { 83073, 10, -4 } }, y { { 9891, 10, -4 }, { -3725, 10, -4 }, { -12321, 10, -4 }, { -8688, 10, -4 }, { 26587, 10, -4 }, { -795, 10, -4 }, { -13051, 10, -4 }, { -3786, 10, -4 }, { -22351, 10, -4 }, { -18937, 10, -4 }, { 1409, 10, -4 }, { 12842, 10, -4 }, { 56, 10, -4 }, { 19374, 10, -4 }, { 22858, 10, -4 }, { -118, 10, -3 }, { 7781, 10, -4 }, { 17302, 10, -4 }, { 5981, 10, -4 }, { -3786, 10, -4 }, { -6479, 10, -4 }, { -10599, 10, -4 }, { -456, 10, -3 }, { -7677, 10, -4 }, { -6146, 10, -4 }, { 8287, 10, -4 }, { -18153, 10, -4 }, { -10261, 10, -4 }, { 747, 10, -4 }, { -5, 10, -4 }, { -32892, 10, -4 }, { -20171, 10, -4 }, { -22242, 10, -4 }, { -23613, 10, -4 }, { 32014, 10, -4 }, { 2565, 10, -3 }, { 1873, 10, -3 }, { 23786, 10, -4 }, { 12509, 10, -4 }, { 43, 10, -4 }, { -16772, 10, -4 }, { -17823, 10, -4 }, { -11097, 10, -4 }, { 5763, 10, -4 }, { -973, 10, -4 }, { -17926, 10, -4 }, { -12978, 10, -4 }, { -8401, 10, -4 }, { 4081, 10, -4 } }, z { { 8692, 10, -4 }, { -9782, 10, -4 }, { 4267, 10, -4 }, { 19026, 10, -4 }, { -10653, 10, -4 }, { 102, 10, -4 }, { 8864, 10, -4 }, { -13562, 10, -4 }, { 371, 10, -4 }, { -13914, 10, -4 }, { -1149, 10, -4 }, { 8681, 10, -4 }, { 11659, 10, -4 }, { -4595, 10, -4 }, { 19929, 10, -4 }, { 5403, 10, -4 }, { -5266, 10, -4 }, { -10126, 10, -4 }, { -10866, 10, -4 }, { -5995, 10, -4 }, { -11008, 10, -4 }, { 9559, 10, -4 }, { -63, 10, -4 }, { -5255, 10, -4 }, { 5681, 10, -4 }, { 4204, 10, -4 }, { 11834, 10, -4 }, { 18065, 10, -4 }, { -14086, 10, -4 }, { -22072, 10, -4 }, { 275, 10, -3 }, { 2037, 10, -4 }, { -21138, 10, -4 }, { -1652, 10, -3 }, { 18459, 10, -4 }, { 20559, 10, -4 }, { 29632, 10, -4 }, { -18321, 10, -4 }, { -18851, 10, -4 }, { -19505, 10, -4 }, { -14785, 10, -4 }, { 17384, 10, -4 }, { 8471, 10, -4 }, { 3646, 10, -4 }, { -13569, 10, -4 }, { -9131, 10, -4 }, { 13999, 10, -4 }, { 1746, 10, -4 }, { 9583, 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 "00FF844600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477246, 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 { 40623, 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 13110969720934961607", "10042902 136 17916858162082575511", "106641 1 13470401197415177375", "10670039 82 13695858225760271143", "11089746 13 12540700348951864734", "11315181 36 16515697628439910364", "12166972 35 17967255321318844572", "12236239 1 18411986862136134612", "12403260 363 18113344094217484076", "12633257 1 14836122195642215695", "12892183 10 14261090761252250807", "13288520 33 18060138725995027841", "13583140 156 16271645560076468353", "13631057 29 18411134723201996262", "13690498 29 17967807302353332591", "13782708 43 18271810056698916446", "13862211 1 18113058229767885006", "13914758 101 15430028826134572134", "14856354 85 13038896759446032668", "15163728 17 12613022856704101877", "15183329 4 14418126318908317910", "15238133 3 9511457853398763234", "15461852 350 18334862697981698950", "17093844 174 17346882226385658219", "17349148 13 17822295665304862216", "17780758 139 16343708738115485747", "1813 80 17203058468910142913", "200 152 18261116261544429833", "21054139 6 18335421266409432622", "21267235 1 18334019423395972067", "21344244 246 17898295162609386493", "21637258 2 17989202672688454327", "21792961 116 17022621970888407803", "22393880 68 17677040348237937031", "23198884 109 13912325689774590126", "23402539 116 18187088334142948301", "23559900 14 17749678514211602740", "23622692 88 9799688195195712658", "2838139 119 13695586658914552375", "3009799 131 17022619776054643820", "3633792 109 15430302587223497026", "4015057 19 17386020506401856580", "4325135 7 17847059991625196956", "484989 97 17242185754052456019", "4938544 92 16558481785854711651", "5104073 3 14332580925955529790", "56616090 284 18113340833830462227", "57527295 17 16878211005705729657", "5969126 39 18260263032200776324", "6328613 192 9079104575795196726", "7970288 3 18059294365943905295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1602, 10, -2 }, { 21, 10, -1 }, { 151, 10, -2 }, { 2349, 10, -2 }, { 83, 10, -2 }, { 24, 10, -2 }, { -1186, 10, -2 }, { -205, 10, -2 }, { -243, 10, -2 }, { 0, 10, 0 }, { -71, 10, -2 }, { 27, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1034196, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2683, 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 { 1, 87, 51, 136, 150, 112, 46, 22, 45, 23, 92, 76, 80, 164, 117, 109, 149, 70, 59, 67, 143, 111, 39, 108, 142, 116, 107, 56, 41, 48, 20, 72, 125, 153, 115, 29, 86, 120, 84, 131, 12, 75, 94, 137, 85, 36, 160, 24, 134, 105, 74, 141, 119, 49, 40, 93, 69, 129, 60, 21, 77, 110, 25, 30, 165, 64, 54, 42, 100, 152, 156, 139, 68, 50, 154, 3, 82, 167, 168, 157, 91, 128, 140, 90, 144, 146, 102, 31, 2, 52, 124, 63, 123, 81, 104, 26, 158, 126, 170, 66, 11, 106, 47, 97, 16, 18, 98, 34, 127, 122, 10, 114, 148, 133, 103, 73, 13, 99, 95, 55, 96, 89, 132, 61, 35, 44, 159, 138, 38, 19, 6, 33, 78, 145, 62, 9, 118, 32, 83, 79, 37, 162, 169, 53, 65, 43, 155, 27, 161, 71, 151, 113, 7, 121, 17, 14, 163, 5, 58, 15, 28, 57, 135, 88, 101, 130, 166, 4, 147, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.43", "11 0.66", "12 0.4", "13 0.49", "14 0.49", "16 0.01", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.06", "21 0.14", "22 -0.07", "3 -0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "5 -0.57", "6 0.06" } }, { 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 { 74, 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 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 8 9 10 rings", "6 12 13 14 16 17 18 rings", "6 3 16 17 19 20 22 rings" } } }, count { heavy-atom 25, 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 1 } } }