PC-Compounds ::= { { id { id cid 68051371 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 37 }, aid2 { 19, 28, 22, 9, 18, 22, 11, 14, 27, 10, 20, 30, 16, 28, 53, 17, 29, 55, 14, 34, 10, 38, 39, 40, 41, 12, 21, 15, 23, 15, 16, 19, 17, 42, 43, 44, 24, 31, 45, 46, 25, 35, 47, 48, 24, 49, 26, 25, 50, 51, 52, 32, 33, 34, 54, 56, 57, 36, 37, 58, 59, 60, 61, 62, 63, 36, 64, 37, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 77508, 10, -4 }, { -67624, 10, -4 }, { -65039, 10, -4 }, { 26501, 10, -4 }, { -3991, 10, -3 }, { 80338, 10, -4 }, { -9541, 10, -4 }, { 15735, 10, -4 }, { -56591, 10, -4 }, { -48037, 10, -4 }, { 27985, 10, -4 }, { 40943, 10, -4 }, { 6146, 10, -3 }, { 14311, 10, -4 }, { 49149, 10, -4 }, { 70441, 10, -4 }, { 2607, 10, -4 }, { -78172, 10, -4 }, { 65558, 10, -4 }, { -28209, 10, -4 }, { 16995, 10, -4 }, { -6076, 10, -3 }, { 45001, 10, -4 }, { 417, 10, -3 }, { 57305, 10, -4 }, { -47558, 10, -4 }, { 35865, 10, -4 }, { 86557, 10, -4 }, { -22228, 10, -4 }, { -35716, 10, -4 }, { -88509, 10, -4 }, { -45931, 10, -4 }, { -36519, 10, -4 }, { 29016, 10, -4 }, { -19978, 10, -4 }, { -33266, 10, -4 }, { -23855, 10, -4 }, { -63064, 10, -4 }, { -50492, 10, -4 }, { -41922, 10, -4 }, { -5492, 10, -3 }, { 46012, 10, -4 }, { 64526, 10, -4 }, { 7551, 10, -3 }, { -77583, 10, -4 }, { -81229, 10, -4 }, { -21842, 10, -4 }, { -31306, 10, -4 }, { 17263, 10, -4 }, { 3869, 10, -3 }, { -4076, 10, -4 }, { 6041, 10, -3 }, { 75697, 10, -4 }, { 46292, 10, -4 }, { -9273, 10, -4 }, { 94161, 10, -4 }, { 918, 10, -2 }, { -44401, 10, -4 }, { -28751, 10, -4 }, { -3113, 10, -3 }, { -98342, 10, -4 }, { -85915, 10, -4 }, { -89313, 10, -4 }, { -54463, 10, -4 }, { -37688, 10, -4 }, { 33007, 10, -4 }, { -14449, 10, -4 }, { -26186, 10, -4 }, { -1252, 10, -3 }, { -32122, 10, -4 }, { -1557, 10, -3 } }, y { { -17574, 10, -4 }, { 13648, 10, -4 }, { -6854, 10, -4 }, { 20256, 10, -4 }, { -33545, 10, -4 }, { -24354, 10, -4 }, { 23821, 10, -4 }, { 39493, 10, -4 }, { -15675, 10, -4 }, { -24642, 10, -4 }, { 6419, 10, -4 }, { 93, 10, -4 }, { -10194, 10, -4 }, { 26428, 10, -4 }, { -4113, 10, -4 }, { -14654, 10, -4 }, { 18161, 10, -4 }, { -12118, 10, -4 }, { -11753, 10, -4 }, { -26484, 10, -4 }, { -1296, 10, -4 }, { 5899, 10, -4 }, { -1698, 10, -4 }, { 4839, 10, -4 }, { -7634, 10, -4 }, { 10526, 10, -4 }, { 30309, 10, -4 }, { -19292, 10, -4 }, { 19385, 10, -4 }, { -45261, 10, -4 }, { -8518, 10, -4 }, { 1757, 10, -3 }, { 7914, 10, -4 }, { 41941, 10, -4 }, { -35384, 10, -4 }, { 21999, 10, -4 }, { 12343, 10, -4 }, { -2173, 10, -3 }, { -963, 10, -3 }, { -18975, 10, -4 }, { -30553, 10, -4 }, { -2717, 10, -4 }, { -19292, 10, -4 }, { -5924, 10, -4 }, { -22971, 10, -4 }, { -78, 10, -2 }, { -22647, 10, -4 }, { -17853, 10, -4 }, { -12082, 10, -4 }, { 1516, 10, -4 }, { -2144, 10, -4 }, { -8966, 10, -4 }, { -3319, 10, -3 }, { 2841, 10, -3 }, { 32599, 10, -4 }, { -26469, 10, -4 }, { -982, 10, -3 }, { -5019, 10, -3 }, { -42655, 10, -4 }, { -52906, 10, -4 }, { -12373, 10, -4 }, { -12732, 10, -4 }, { 234, 10, -3 }, { 19653, 10, -4 }, { 2598, 10, -4 }, { 51973, 10, -4 }, { -43044, 10, -4 }, { -40276, 10, -4 }, { -29341, 10, -4 }, { 27469, 10, -4 }, { 10446, 10, -4 } }, z { { 12724, 10, -4 }, { 14411, 10, -4 }, { 3485, 10, -4 }, { -906, 10, -4 }, { -3895, 10, -4 }, { -10537, 10, -4 }, { -778, 10, -3 }, { -4925, 10, -4 }, { -4537, 10, -4 }, { 4293, 10, -4 }, { 856, 10, -4 }, { 376, 10, -3 }, { -4014, 10, -4 }, { -3773, 10, -4 }, { -6716, 10, -4 }, { -15207, 10, -4 }, { -498, 10, -3 }, { 6929, 10, -4 }, { 9298, 10, -4 }, { -9151, 10, -4 }, { -281, 10, -4 }, { 7615, 10, -4 }, { 16981, 10, -4 }, { -3241, 10, -4 }, { 19771, 10, -4 }, { 365, 10, -3 }, { -207, 10, -4 }, { 1679, 10, -4 }, { -3974, 10, -4 }, { 3822, 10, -4 }, { -354, 10, -3 }, { -828, 10, -3 }, { 11768, 10, -4 }, { -2729, 10, -4 }, { -18233, 10, -4 }, { -12092, 10, -4 }, { 7956, 10, -4 }, { -11011, 10, -4 }, { -11277, 10, -4 }, { 11384, 10, -4 }, { 10483, 10, -4 }, { -17042, 10, -4 }, { -2318, 10, -3 }, { -19488, 10, -4 }, { 8268, 10, -4 }, { 16525, 10, -4 }, { -1075, 10, -4 }, { -15135, 10, -4 }, { 88, 10, -3 }, { 25233, 10, -4 }, { -4332, 10, -4 }, { 30098, 10, -4 }, { -843, 10, -3 }, { 1937, 10, -4 }, { -12867, 10, -4 }, { 4934, 10, -4 }, { -139, 10, -4 }, { 8354, 10, -4 }, { 11876, 10, -4 }, { -2526, 10, -4 }, { -673, 10, -4 }, { -13305, 10, -4 }, { -4721, 10, -4 }, { -14685, 10, -4 }, { 21176, 10, -4 }, { -3061, 10, -4 }, { -1271, 10, -3 }, { -25817, 10, -4 }, { -23521, 10, -4 }, { -21416, 10, -4 }, { 14722, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040E61AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1142385, 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 { 66119, 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 { "10010297 198 17905611351635372236", "10050765 1 18337953514544402348", "10622 236 17981877850884355047", "11135609 99 18411418427820771260", "11524674 6 17847058874897102151", "11756154 67 18408888417078978292", "12107183 9 18412543240842762579", "12422481 6 17988926720818497798", "13383668 251 18336815507768642624", "13673619 4 18040437659532751740", "13690498 29 17895191065259314804", "13782708 43 18040431092321839069", "14068700 675 18410295787378083152", "14117953 113 18411415095189737919", "15001296 14 18117550936894099563", "15439362 3 17760641470571173293", "15684393 108 16805322176049635306", "16112460 7 18339646745212941833", "16120349 21 18411984650502160195", "16991971 28 18409736132212554100", "17492 89 18266176330088254310", "19841028 212 18189894396056651491", "20028762 73 18413107272848400110", "208703 8 18262512710253326179", "23522609 53 17899450564731968804", "249057 3 18410572868982505441", "255183 451 18333454235796888156", "2747138 104 18341888542660049336", "3383291 50 18201718466602763871", "397830 11 18201423827571734288", "5104073 3 18271804687187904593", "54039377 194 18335706018160840492", "57816373 69 18201150048670366045", "6176135 31 18272093811912669759", "9896288 288 18127976295954328041", "9962374 69 18412259575200317404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71982, 10, -2 }, { 2476, 10, -2 }, { 486, 10, -2 }, { 134, 10, -2 }, { 822, 10, -2 }, { 31, 10, -2 }, { -15, 10, -2 }, { 1868, 10, -2 }, { -376, 10, -2 }, { -76, 10, -2 }, { 137, 10, -2 }, { 87, 10, -2 }, { 48, 10, -2 }, { -48, 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 { 1557933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3935, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 127, 142, 141, 73, 94, 71, 133, 68, 26, 104, 107, 17, 3, 119, 23, 77, 35, 59, 64, 38, 89, 101, 116, 135, 111, 50, 97, 109, 121, 103, 131, 120, 88, 31, 128, 100, 139, 25, 136, 95, 36, 81, 122, 27, 129, 72, 34, 29, 126, 113, 10, 49, 87, 137, 93, 92, 76, 9, 43, 112, 140, 63, 66, 98, 42, 132, 61, 108, 62, 56, 114, 91, 21, 99, 15, 24, 54, 69, 60, 105, 7, 47, 20, 8, 86, 134, 125, 55, 30, 14, 53, 58, 40, 80, 78, 45, 124, 48, 96, 118, 57, 22, 123, 74, 16, 85, 106, 84, 19, 67, 37, 18, 4, 110, 44, 65, 83, 115, 52, 90, 5, 102, 2, 33, 51, 32, 11, 138, 6, 130, 41, 13, 39, 12, 46, 75, 79, 82, 117, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 0.27", "11 -0.06", "12 0.03", "13 -0.14", "14 0.14", "15 -0.15", "16 0.41", "17 0.15", "18 0.3", "19 0.08", "2 -0.57", "20 0.27", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.3", "28 0.55", "29 0.1", "3 -0.66", "30 0.27", "32 -0.15", "33 -0.15", "34 0.08", "36 -0.15", "37 -0.15", "4 0.33", "42 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.36", "54 0.15", "55 0.4", "6 -0.9", "64 0.15", "65 0.15", "66 0.15", "7 -0.6", "70 0.15", "71 0.15", "8 -0.57", "9 0.3" } }, { 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 { 108, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "3 4 8 14 cation", "5 4 8 14 27 34 rings", "6 1 6 13 16 19 28 rings", "6 12 13 15 19 23 25 rings", "6 26 29 32 33 36 37 rings", "6 4 11 14 17 21 24 rings" } } }, count { heavy-atom 37, 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 } } }