PC-Compounds ::= { { id { id cid 5353342 }, 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 }, element { o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 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, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 62, 23, 24, 57, 5, 7, 10, 11, 6, 30, 31, 8, 32, 33, 9, 12, 9, 34, 35, 13, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 15, 46, 16, 17, 47, 48, 49, 18, 50, 19, 51, 20, 52, 21, 22, 23, 53, 54, 55, 56, 25, 26, 27, 58, 28, 59, 29, 60, 29, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 42, right 14, rtop 46, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 18, rbottom 50, parity same, type planar }, planar { left 18, ltop 17, lbottom 51, right 19, rtop 52, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 22, right 21, rtop 53, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 44349, 10, -4 }, { 92792, 10, -4 }, { 47808, 10, -4 }, { -67078, 10, -4 }, { -72333, 10, -4 }, { -61305, 10, -4 }, { -53823, 10, -4 }, { -50575, 10, -4 }, { -46582, 10, -4 }, { -64873, 10, -4 }, { -7838, 10, -3 }, { -49488, 10, -4 }, { -33854, 10, -4 }, { -36698, 10, -4 }, { -31581, 10, -4 }, { -4153, 10, -3 }, { -18586, 10, -4 }, { -7367, 10, -4 }, { 52, 10, -2 }, { 16807, 10, -4 }, { 29479, 10, -4 }, { 13537, 10, -4 }, { 41289, 10, -4 }, { 59288, 10, -4 }, { 64483, 10, -4 }, { 65081, 10, -4 }, { 75796, 10, -4 }, { 76394, 10, -4 }, { 8175, 10, -3 }, { -76869, 10, -4 }, { -80293, 10, -4 }, { -65442, 10, -4 }, { -56903, 10, -4 }, { -41769, 10, -4 }, { -54114, 10, -4 }, { -56723, 10, -4 }, { -73919, 10, -4 }, { -6234, 10, -3 }, { -76715, 10, -4 }, { -88028, 10, -4 }, { -79397, 10, -4 }, { -57094, 10, -4 }, { -3304, 10, -3 }, { -33557, 10, -4 }, { -25079, 10, -4 }, { -29427, 10, -4 }, { -46377, 10, -4 }, { -4921, 10, -3 }, { -36819, 10, -4 }, { -15925, 10, -4 }, { -9572, 10, -4 }, { 7214, 10, -4 }, { 31804, 10, -4 }, { 9322, 10, -4 }, { 6524, 10, -4 }, { 22294, 10, -4 }, { 44006, 10, -4 }, { 5992, 10, -3 }, { 61513, 10, -4 }, { 79873, 10, -4 }, { 80993, 10, -4 }, { 95117, 10, -4 } }, y { { -11712, 10, -4 }, { 25318, 10, -4 }, { -7116, 10, -4 }, { 818, 10, -3 }, { 22787, 10, -4 }, { 32954, 10, -4 }, { 6603, 10, -4 }, { 31564, 10, -4 }, { 17282, 10, -4 }, { 4181, 10, -4 }, { -638, 10, -4 }, { -7077, 10, -4 }, { 16672, 10, -4 }, { -11015, 10, -4 }, { -24541, 10, -4 }, { -35171, 10, -4 }, { -28014, 10, -4 }, { -19647, 10, -4 }, { -24312, 10, -4 }, { -1633, 10, -3 }, { -20795, 10, -4 }, { -1977, 10, -4 }, { -12521, 10, -4 }, { 1158, 10, -4 }, { 5676, 10, -4 }, { 4566, 10, -4 }, { 13836, 10, -4 }, { 12727, 10, -4 }, { 17362, 10, -4 }, { 24774, 10, -4 }, { 24282, 10, -4 }, { 43102, 10, -4 }, { 31633, 10, -4 }, { 37236, 10, -4 }, { 36237, 10, -4 }, { 9876, 10, -4 }, { 5885, 10, -4 }, { -6444, 10, -4 }, { -11306, 10, -4 }, { 1823, 10, -4 }, { 836, 10, -4 }, { -14105, 10, -4 }, { 7714, 10, -4 }, { 25042, 10, -4 }, { 17546, 10, -4 }, { -3833, 10, -4 }, { -32546, 10, -4 }, { -36438, 10, -4 }, { -4496, 10, -3 }, { -384, 10, -2 }, { -9261, 10, -4 }, { -34787, 10, -4 }, { -31176, 10, -4 }, { 314, 10, -3 }, { -1255, 10, -4 }, { 3896, 10, -4 }, { -916, 10, -3 }, { 2989, 10, -4 }, { 1427, 10, -4 }, { 17379, 10, -4 }, { 15454, 10, -4 }, { 27582, 10, -4 } }, z { { -20105, 10, -4 }, { 2341, 10, -4 }, { 2703, 10, -4 }, { -521, 10, -3 }, { -4662, 10, -4 }, { -7007, 10, -4 }, { 2607, 10, -4 }, { 3687, 10, -4 }, { 6806, 10, -4 }, { -19981, 10, -4 }, { 64, 10, -3 }, { 4938, 10, -4 }, { 14932, 10, -4 }, { 3843, 10, -4 }, { 6069, 10, -4 }, { 10121, 10, -4 }, { 4839, 10, -4 }, { 1056, 10, -4 }, { 178, 10, -4 }, { -352, 10, -3 }, { -4461, 10, -4 }, { -6684, 10, -4 }, { -8259, 10, -4 }, { 2615, 10, -4 }, { 14633, 10, -4 }, { -9493, 10, -4 }, { 14537, 10, -4 }, { -9589, 10, -4 }, { 2427, 10, -4 }, { 515, 10, -3 }, { -12068, 10, -4 }, { -6753, 10, -4 }, { -16956, 10, -4 }, { 423, 10, -4 }, { 12967, 10, -4 }, { -24578, 10, -4 }, { -25932, 10, -4 }, { -20922, 10, -4 }, { -1209, 10, -4 }, { -3959, 10, -4 }, { 11455, 10, -4 }, { 8133, 10, -4 }, { 21137, 10, -4 }, { 22016, 10, -4 }, { 845, 10, -3 }, { 223, 10, -4 }, { 19589, 10, -4 }, { 241, 10, -3 }, { 11559, 10, -4 }, { 6824, 10, -4 }, { -102, 10, -3 }, { 2349, 10, -4 }, { -2215, 10, -4 }, { 2048, 10, -4 }, { -15079, 10, -4 }, { -9631, 10, -4 }, { 11924, 10, -4 }, { 2412, 10, -3 }, { -1919, 10, -3 }, { 23967, 10, -4 }, { -1905, 10, -3 }, { 1151, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051AF7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853243, 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 { 40596, 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 18040436598532826346", "10280341 67 18042396946905071677", "10554248 39 16988013695680227430", "10835480 77 18413673513136971898", "11409948 8 18262533546404944713", "11621639 254 18343574154457214205", "12124843 1 17987510425831280565", "12838862 33 18114172022341229893", "12888983 3 18129933615651540424", "13560911 23 17677893624747805578", "13673619 4 8718829781984998462", "13782708 43 8214139638494482078", "13911987 19 16773801393826652755", "14347424 109 18187921721793769618", "14400156 162 9079116696108334869", "14512766 119 18409453553038689735", "14598715 104 18272083937866882474", "14904525 67 18196653115565910180", "15289351 153 18059859429606044730", "15320295 198 18201438138155273448", "15328684 2 17749653178193561104", "15350500 55 18341893018004850190", "15684393 108 14189582926896079501", "20058555 10 18412827966972287184", "21360443 126 18410855460772123544", "21424621 283 18334859411488127282", "23522609 53 17168725149207624534", "24204213 133 17753878425777381106", "249057 25 16951416592266685894", "2748736 6 18336262358022469095", "3525247 154 18131064900957021880", "3918712 181 18337104562634487177", "393628 179 18341321271088520912", "397638 26 12540700327060784328", "437795 83 17704080585706823920", "44249763 50 17846203501647231430", "44802255 64 17775286105594456303", "44880568 143 17630898101037415969", "4938544 92 18411138077804206351", "504579 68 14548738417542381070", "54039377 194 10663816403830522369", "5470011 282 13182732671847755578", "5776283 40 18342172276467674745", "5937810 71 17917720063308514041", "6289498 60 17822009804972098244", "636775 72 18410011061121249669", "636775 8 8574440846479781344", "6712543 237 14057014810236015633", "999808 66 10737282459109873370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58009, 10, -2 }, { 2969, 10, -2 }, { 389, 10, -2 }, { 134, 10, -2 }, { 3734, 10, -2 }, { 36, 10, -2 }, { 21, 10, -2 }, { -2604, 10, -2 }, { 92, 10, -2 }, { -452, 10, -2 }, { -61, 10, -2 }, { 5, 10, -1 }, { -17, 10, -2 }, { 221, 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 { 1200129, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3321, 10, -1 } } } } }, 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, 34, 28, 24, 18, 26, 16, 17, 27, 29, 31, 3, 35, 2, 30, 20, 23, 5, 12, 36, 33, 19, 21, 11, 10, 14, 38, 8, 37, 22, 13, 32, 6, 15, 25, 7, 9, 4 } } } } }, 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 -0.57", "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 -0.53", "20 -0.14", "21 -0.14", "22 0.14", "23 0.62", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.55", "4 0.14", "42 0.15", "46 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.37", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.45", "7 -0.14", "8 0.14", "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 { 78, 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 1 acceptor", "1 16 hydrophobe", "1 2 donor", "1 22 hydrophobe", "1 3 donor", "3 4 10 11 hydrophobe", "6 24 25 26 27 28 29 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }