PC-Compounds ::= { { id { id cid 51753224 }, 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 }, element { o, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 13, 20, 29, 17, 6, 13, 41, 12, 15, 17, 7, 8, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 14, 42, 16, 18, 20, 43, 44, 19, 24, 21, 22, 45, 23, 46, 25, 26, 47, 48, 23, 49, 27, 50, 51, 52, 28, 53, 54, 55, 56, 57, 58, 59, 29, 60, 61 }, order { double, single, single, 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, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 14, below 42, parity clockwise, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 7221, 10, -4 }, { 28453, 10, -4 }, { 8331, 10, -4 }, { -10697, 10, -4 }, { 16227, 10, -4 }, { -16172, 10, -4 }, { -22715, 10, -4 }, { -26025, 10, -4 }, { -35831, 10, -4 }, { -39136, 10, -4 }, { -45512, 10, -4 }, { 3858, 10, -4 }, { 629, 10, -4 }, { -7398, 10, -4 }, { 27402, 10, -4 }, { -957, 10, -3 }, { 17489, 10, -4 }, { -15684, 10, -4 }, { -20029, 10, -4 }, { 35288, 10, -4 }, { 31206, 10, -4 }, { -26141, 10, -4 }, { -28313, 10, -4 }, { -83, 10, -3 }, { 48464, 10, -4 }, { 318, 10, -2 }, { -39491, 10, -4 }, { 49813, 10, -4 }, { 37363, 10, -4 }, { -7787, 10, -4 }, { -15835, 10, -4 }, { -24747, 10, -4 }, { -28269, 10, -4 }, { -21518, 10, -4 }, { -33857, 10, -4 }, { -40503, 10, -4 }, { -46111, 10, -4 }, { -37331, 10, -4 }, { -54499, 10, -4 }, { -48744, 10, -4 }, { -15656, 10, -4 }, { 5223, 10, -4 }, { 34058, 10, -4 }, { 23609, 10, -4 }, { -14477, 10, -4 }, { -21744, 10, -4 }, { 38698, 10, -4 }, { 33621, 10, -4 }, { -32529, 10, -4 }, { -498, 10, -3 }, { 6, 10, -4 }, { 905, 10, -3 }, { 56151, 10, -4 }, { 29578, 10, -4 }, { 41778, 10, -4 }, { 24547, 10, -4 }, { -35911, 10, -4 }, { -43672, 10, -4 }, { -47678, 10, -4 }, { 58739, 10, -4 }, { 33405, 10, -4 } }, y { { -12619, 10, -4 }, { -16356, 10, -4 }, { 14251, 10, -4 }, { -16338, 10, -4 }, { 8209, 10, -4 }, { -27881, 10, -4 }, { -37523, 10, -4 }, { -23677, 10, -4 }, { -32078, 10, -4 }, { -18256, 10, -4 }, { -2807, 10, -3 }, { 2447, 10, -4 }, { -9623, 10, -4 }, { 12526, 10, -4 }, { 7895, 10, -4 }, { 20833, 10, -4 }, { 13797, 10, -4 }, { 13449, 10, -4 }, { 30061, 10, -4 }, { -484, 10, -3 }, { 19462, 10, -4 }, { 22679, 10, -4 }, { 30986, 10, -4 }, { 20027, 10, -4 }, { -7536, 10, -4 }, { 25448, 10, -4 }, { 40855, 10, -4 }, { -21613, 10, -4 }, { -26516, 10, -4 }, { -33092, 10, -4 }, { -3972, 10, -3 }, { -47042, 10, -4 }, { -32392, 10, -4 }, { -16144, 10, -4 }, { -23435, 10, -4 }, { -39703, 10, -4 }, { -16196, 10, -4 }, { -8717, 10, -4 }, { -23591, 10, -4 }, { -37038, 10, -4 }, { -12792, 10, -4 }, { -1783, 10, -4 }, { 16438, 10, -4 }, { 8753, 10, -4 }, { 7177, 10, -4 }, { 36583, 10, -4 }, { 11534, 10, -4 }, { 27456, 10, -4 }, { 23299, 10, -4 }, { 2595, 10, -3 }, { 9813, 10, -4 }, { 24171, 10, -4 }, { -281, 10, -4 }, { 17893, 10, -4 }, { 29475, 10, -4 }, { 33577, 10, -4 }, { 50504, 10, -4 }, { 42283, 10, -4 }, { 37442, 10, -4 }, { -27456, 10, -4 }, { -36448, 10, -4 } }, z { { 1365, 10, -3 }, { -11098, 10, -4 }, { 208, 10, -2 }, { -653, 10, -4 }, { -338, 10, -4 }, { 6121, 10, -4 }, { -3832, 10, -4 }, { 17079, 10, -4 }, { -9489, 10, -4 }, { 11388, 10, -4 }, { 16, 10, -2 }, { -5012, 10, -4 }, { 3714, 10, -4 }, { -5038, 10, -4 }, { -9819, 10, -4 }, { -1603, 10, -3 }, { 12544, 10, -4 }, { 6146, 10, -4 }, { -15839, 10, -4 }, { -8788, 10, -4 }, { 15929, 10, -4 }, { 6338, 10, -4 }, { -4655, 10, -4 }, { -28114, 10, -4 }, { -5902, 10, -4 }, { 29892, 10, -4 }, { -4444, 10, -4 }, { -6477, 10, -4 }, { -9672, 10, -4 }, { 10908, 10, -4 }, { -12085, 10, -4 }, { 1237, 10, -4 }, { 23362, 10, -4 }, { 23646, 10, -4 }, { -15938, 10, -4 }, { -15827, 10, -4 }, { 19587, 10, -4 }, { 6303, 10, -4 }, { -2788, 10, -4 }, { 7028, 10, -4 }, { -8776, 10, -4 }, { -1503, 10, -3 }, { -844, 10, -3 }, { -20045, 10, -4 }, { 14919, 10, -4 }, { -24371, 10, -4 }, { 15191, 10, -4 }, { 8857, 10, -4 }, { 15109, 10, -4 }, { -36358, 10, -4 }, { -31924, 10, -4 }, { -25958, 10, -4 }, { -366, 10, -3 }, { 37501, 10, -4 }, { 31891, 10, -4 }, { 31008, 10, -4 }, { -718, 10, -4 }, { -14467, 10, -4 }, { 1981, 10, -4 }, { -4773, 10, -4 }, { -1121, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315B10800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 59921, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 { "10064457 181 18193559969448143229", "10165383 225 17974577896302062972", "1100329 8 17613999590613146570", "11578080 2 18412833495117897832", "12160290 23 18041824161016956469", "12293681 4 17844822377561425008", "12549972 3 18130490960360968544", "12633257 1 17344940531384324443", "12788726 201 17970346129534011721", "13004483 165 18337113474675581487", "13149001 5 18200019630573537432", "13583140 156 17988921189174842004", "13681431 1 17611749307259597917", "13692114 37 18268132177365661277", "14022347 108 17823132500511142819", "140371 6 17826810418598290756", "144659 178 16759716950485636446", "15238133 3 17096905040906965107", "15775530 1 18270665554808296768", "1813 80 17970907988607736267", "20600515 1 17463109581274390147", "20739085 24 17475504457601534481", "229495 10 17559946808854046800", "23419403 2 18131067151824923216", "23557571 272 18189601916645312112", "23559900 14 18340769350864050324", "244849 19 18131053940595243560", "3729539 64 17255134345952647646", "38695281 34 17758119194220642893", "5171179 24 18273207616896181946", "552612 73 18270966851138687128", "621550 34 17912634997891333904", "7164475 11 18335149738186044254", "7399639 24 17984125239850704888", "81228 2 18188205511050269009", "9658208 31 18337666395859364841", "9971528 1 18123189271318783247", "9981440 41 17053812993844163784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 843, 10, -2 }, { 546, 10, -2 }, { 213, 10, -2 }, { 438, 10, -2 }, { 14, 10, -2 }, { -58, 10, -2 }, { 448, 10, -2 }, { 2, 10, -1 }, { -633, 10, -2 }, { 59, 10, -2 }, { 12, 10, -1 }, { -16, 10, -1 }, { 313, 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 { 1196875, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 139, 134, 22, 52, 114, 8, 58, 125, 28, 117, 131, 18, 24, 65, 86, 47, 63, 122, 9, 37, 145, 127, 102, 93, 60, 100, 99, 78, 138, 144, 36, 30, 56, 96, 142, 106, 109, 91, 19, 20, 35, 130, 137, 43, 17, 95, 85, 128, 10, 53, 51, 12, 23, 40, 97, 121, 55, 146, 81, 119, 16, 113, 82, 88, 33, 48, 13, 44, 143, 72, 80, 118, 66, 46, 147, 79, 73, 101, 6, 141, 115, 50, 83, 123, 7, 110, 5, 54, 89, 34, 129, 26, 45, 67, 116, 124, 120, 69, 75, 27, 62, 57, 41, 133, 107, 98, 21, 112, 38, 77, 132, 32, 103, 92, 4, 42, 87, 140, 71, 126, 74, 3, 104, 105, 84, 14, 15, 49, 76, 108, 29, 39, 135, 11, 70, 111, 25, 90, 64, 2, 136, 59, 94, 31, 61, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "12 0.5", "13 0.57", "14 -0.14", "15 0.48", "16 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.04", "21 0.06", "22 -0.15", "23 -0.14", "24 0.14", "25 -0.15", "27 0.14", "28 -0.15", "29 -0.01", "3 -0.57", "4 -0.73", "41 0.37", "45 0.15", "46 0.15", "49 0.15", "5 -0.66", "53 0.15", "6 0.3", "60 0.15", "61 0.15" } }, { 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 { 102, 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 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 donor", "5 2 20 25 28 29 rings", "6 14 16 18 19 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }