PC-Compound ::= { id { id cid 49789494 }, 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 }, element { s, o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29 }, aid2 { 7, 10, 20, 28, 8, 11, 32, 8, 15, 9, 15, 15, 23, 38, 8, 9, 12, 12, 14, 13, 30, 31, 33, 16, 17, 18, 19, 20, 34, 21, 35, 24, 36, 25, 37, 22, 22, 39, 40, 27, 41, 42, 26, 43, 26, 44, 45, 29, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 16716, 10, -4 }, { -49091, 10, -4 }, { -13476, 10, -4 }, { -5647, 10, -4 }, { 17902, 10, -4 }, { 1602, 10, -4 }, { 10337, 10, -4 }, { -2903, 10, -4 }, { 20492, 10, -4 }, { 32806, 10, -4 }, { -27244, 10, -4 }, { 33426, 10, -4 }, { -36118, 10, -4 }, { 43601, 10, -4 }, { 481, 10, -3 }, { -38512, 10, -4 }, { -41963, 10, -4 }, { 52368, 10, -4 }, { 4526, 10, -3 }, { -4675, 10, -3 }, { -50203, 10, -4 }, { -52595, 10, -4 }, { -1184, 10, -3 }, { 62797, 10, -4 }, { 55689, 10, -4 }, { 64458, 10, -4 }, { -11625, 10, -4 }, { -5762, 10, -3 }, { -16677, 10, -4 }, { -29979, 10, -4 }, { -29022, 10, -4 }, { -10964, 10, -4 }, { 42702, 10, -4 }, { -33985, 10, -4 }, { -4017, 10, -3 }, { 51217, 10, -4 }, { 3862, 10, -3 }, { 945, 10, -3 }, { -54746, 10, -4 }, { -5909, 10, -3 }, { -16892, 10, -4 }, { -1752, 10, -3 }, { 69622, 10, -4 }, { 56999, 10, -4 }, { 72581, 10, -4 }, { -7244, 10, -4 }, { -53319, 10, -4 }, { -67759, 10, -4 }, { -5838, 10, -3 }, { -21243, 10, -4 }, { -16294, 10, -4 } }, y { { 10666, 10, -4 }, { 35927, 10, -4 }, { -253, 10, -4 }, { -22604, 10, -4 }, { -27994, 10, -4 }, { -44709, 10, -4 }, { -5224, 10, -4 }, { -9452, 10, -4 }, { -1469, 10, -3 }, { 5027, 10, -4 }, { -4179, 10, -4 }, { -8663, 10, -4 }, { 782, 10, -3 }, { 14608, 10, -4 }, { -30991, 10, -4 }, { 16418, 10, -4 }, { 10351, 10, -4 }, { 15689, 10, -4 }, { 22783, 10, -4 }, { 27547, 10, -4 }, { 21478, 10, -4 }, { 30078, 10, -4 }, { -49551, 10, -4 }, { 24946, 10, -4 }, { 3204, 10, -3 }, { 33118, 10, -4 }, { -64432, 10, -4 }, { 47108, 10, -4 }, { -72864, 10, -4 }, { -9239, 10, -4 }, { -11384, 10, -4 }, { 9545, 10, -4 }, { -14193, 10, -4 }, { 14492, 10, -4 }, { 3749, 10, -4 }, { 9423, 10, -4 }, { 22057, 10, -4 }, { -51071, 10, -4 }, { 23442, 10, -4 }, { 3853, 10, -3 }, { -46595, 10, -4 }, { -45358, 10, -4 }, { 25794, 10, -4 }, { 38389, 10, -4 }, { 40322, 10, -4 }, { -68578, 10, -4 }, { 53918, 10, -4 }, { 43933, 10, -4 }, { 52685, 10, -4 }, { -69283, 10, -4 }, { -83577, 10, -4 } }, z { { -1281, 10, -4 }, { 15865, 10, -4 }, { -1576, 10, -4 }, { 773, 10, -4 }, { 2263, 10, -4 }, { 3078, 10, -4 }, { -116, 10, -4 }, { -297, 10, -4 }, { 117, 10, -3 }, { -88, 10, -4 }, { -1806, 10, -4 }, { 1174, 10, -4 }, { -3632, 10, -4 }, { -484, 10, -4 }, { 1976, 10, -4 }, { 7088, 10, -4 }, { -16043, 10, -4 }, { 10312, 10, -4 }, { -11664, 10, -4 }, { 5399, 10, -4 }, { -17732, 10, -4 }, { -7012, 10, -4 }, { 2943, 10, -4 }, { 9927, 10, -4 }, { -12049, 10, -4 }, { -1255, 10, -4 }, { 4348, 10, -4 }, { 13446, 10, -4 }, { -4728, 10, -4 }, { 7542, 10, -4 }, { -989, 10, -3 }, { -2372, 10, -4 }, { 2055, 10, -4 }, { 16784, 10, -4 }, { -24487, 10, -4 }, { 19125, 10, -4 }, { -20246, 10, -4 }, { 3957, 10, -4 }, { -274, 10, -2 }, { -902, 10, -3 }, { -6331, 10, -4 }, { 11331, 10, -4 }, { 18333, 10, -4 }, { -20762, 10, -4 }, { -1557, 10, -4 }, { 13396, 10, -4 }, { 6024, 10, -4 }, { 10784, 10, -4 }, { 22838, 10, -4 }, { -13888, 10, -4 }, { -3081, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BA3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894719, 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 { 45749, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10050765 1 18268150869280299746", "102385 1 18411418367929761910", "10319688 45 17907012872853352267", "10411042 1 16825586502179037491", "10675989 125 18192993948598360488", "10937287 8 18411140250893848343", "11059845 2 18194712340055550968", "11135609 201 18334572426273877185", "11297750 10 16974508175355679503", "12422481 6 17274830164076321156", "12788726 201 17911531895497416490", "13785724 45 16821362170067953943", "13955234 65 18051971725728886347", "14114211 80 18340193150646877740", "14251764 75 18337104665777012313", "14294032 229 18196077850954151483", "14790565 3 18411417315198109092", "14849402 71 18196087978887942770", "14937079 2 18267307715586712522", "15081414 286 17618788398076245899", "15198563 99 17906452121664672415", "15400415 2 18410858801982665309", "15439362 3 18336543906799523070", "15513586 35 16912548585815899244", "15980000 95 17402887822352249271", "16087824 20 18123754150451908351", "16992779 147 17975677704857609001", "19319366 153 18262808491813111077", "20238998 120 17545319683890879323", "21033648 144 18131358548302798845", "22311459 1 18122907533937669339", "23569914 152 17244959856803013420", "23929065 36 17904501614133355018", "2748736 6 18410301315170012088", "2838139 119 18040723549920419744", "376196 1 18129662031810139803", "4058900 60 18411135874469659160", "5104073 3 18130787888402955577", "5219985 13 18410292523123413933", "6058803 2 17827094097753145493", "6673363 416 17403724559803047180", "6677587 24 16261587382377762439", "6697151 62 17047407437190916287", "6700243 42 17470969664085064990", "77188 2 17185878835601444383", "9555976 147 18195267533319043618", "9849439 229 18410853273990314896", "9981440 41 18413670214617549721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57486, 10, -2 }, { 1484, 10, -2 }, { 968, 10, -2 }, { 119, 10, -2 }, { 1002, 10, -2 }, { 2141, 10, -2 }, { 15, 10, -2 }, { -2897, 10, -2 }, { -13, 10, -2 }, { -1216, 10, -2 }, { -139, 10, -2 }, { -93, 10, -2 }, { -134, 10, -2 }, { -177, 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 { 1235896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 45, 47, 39, 54, 44, 11, 36, 18, 34, 43, 40, 32, 37, 24, 46, 52, 10, 21, 2, 31, 13, 26, 22, 33, 35, 12, 27, 51, 25, 3, 49, 42, 17, 7, 16, 19, 4, 50, 38, 29, 15, 41, 48, 53, 20, 9, 5, 6, 23, 8, 30, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.08", "10 -0.01", "11 0.51", "12 -0.15", "13 -0.14", "14 0.05", "15 0.72", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.51", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.29", "28 0.28", "29 -0.3", "3 -0.87", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.62", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.87", "7 0.04", "8 0.41", "9 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 29 hydrophobe", "1 3 donor", "1 6 donor", "4 4 5 6 15 cation", "5 1 7 9 10 12 rings", "6 13 16 17 20 21 22 rings", "6 14 18 19 24 25 26 rings", "6 4 5 7 8 9 15 rings" } } }, count { heavy-atom 29, 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 6 } }