PC-Compounds ::= { { id { id cid 2480 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 13, 16, 16, 5, 6, 7, 22, 51, 52, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 19, 20, 47, 21, 48, 22, 49, 22, 50 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -3102, 10, -4 }, { -8337, 10, -4 }, { 27302, 10, -4 }, { -59702, 10, -4 }, { 4018, 10, -3 }, { 2917, 10, -3 }, { 19475, 10, -4 }, { 48036, 10, -4 }, { 1564, 10, -3 }, { 16957, 10, -4 }, { 40512, 10, -4 }, { 7336, 10, -4 }, { 9468, 10, -4 }, { 48102, 10, -4 }, { -6289, 10, -4 }, { -11059, 10, -4 }, { -23835, 10, -4 }, { -30192, 10, -4 }, { -28951, 10, -4 }, { -42189, 10, -4 }, { -4095, 10, -3 }, { -4757, 10, -3 }, { 39159, 10, -4 }, { 46141, 10, -4 }, { 34252, 10, -4 }, { 35111, 10, -4 }, { 9608, 10, -4 }, { 24613, 10, -4 }, { 50958, 10, -4 }, { 57539, 10, -4 }, { 17608, 10, -4 }, { 10053, 10, -4 }, { 26032, 10, -4 }, { 1064, 10, -3 }, { 38955, 10, -4 }, { 30617, 10, -4 }, { 5754, 10, -4 }, { 12651, 10, -4 }, { 15145, 10, -4 }, { 7758, 10, -4 }, { 42586, 10, -4 }, { 4946, 10, -3 }, { 57973, 10, -4 }, { -12019, 10, -4 }, { -12036, 10, -4 }, { -5272, 10, -4 }, { -2608, 10, -3 }, { -24056, 10, -4 }, { -47246, 10, -4 }, { -45055, 10, -4 }, { -64508, 10, -4 }, { -63611, 10, -4 } }, y { { 1308, 10, -3 }, { 24297, 10, -4 }, { -3634, 10, -4 }, { -12439, 10, -4 }, { 3201, 10, -4 }, { -18132, 10, -4 }, { -171, 10, -4 }, { 32, 10, -4 }, { -25224, 10, -4 }, { 14865, 10, -4 }, { 4723, 10, -4 }, { -20993, 10, -4 }, { 19676, 10, -4 }, { 1287, 10, -4 }, { -27741, 10, -4 }, { 16325, 10, -4 }, { 8776, 10, -4 }, { 5619, 10, -4 }, { 5147, 10, -4 }, { -1479, 10, -4 }, { -195, 10, -3 }, { -5264, 10, -4 }, { 14087, 10, -4 }, { 336, 10, -4 }, { -21151, 10, -4 }, { -21878, 10, -4 }, { -486, 10, -3 }, { -328, 10, -3 }, { -10485, 10, -4 }, { 5522, 10, -4 }, { -36002, 10, -4 }, { -24243, 10, -4 }, { 20737, 10, -4 }, { 1677, 10, -3 }, { 15567, 10, -4 }, { 65, 10, -4 }, { -1017, 10, -3 }, { -23587, 10, -4 }, { 17879, 10, -4 }, { 3047, 10, -3 }, { 4801, 10, -4 }, { -9534, 10, -4 }, { 6016, 10, -4 }, { -2465, 10, -3 }, { -25035, 10, -4 }, { -38637, 10, -4 }, { 8473, 10, -4 }, { 771, 10, -3 }, { -4013, 10, -4 }, { -4822, 10, -4 }, { -14838, 10, -4 }, { -1518, 10, -3 } }, z { { -7624, 10, -4 }, { 11785, 10, -4 }, { -823, 10, -3 }, { 1003, 10, -4 }, { -8396, 10, -4 }, { -743, 10, -3 }, { -20107, 10, -4 }, { 4317, 10, -4 }, { -726, 10, -3 }, { -20591, 10, -4 }, { 16776, 10, -4 }, { 4862, 10, -4 }, { -8236, 10, -4 }, { 29494, 10, -4 }, { 4916, 10, -4 }, { 2943, 10, -4 }, { 2433, 10, -4 }, { 14266, 10, -4 }, { -9858, 10, -4 }, { 13788, 10, -4 }, { -10337, 10, -4 }, { 1486, 10, -4 }, { -8595, 10, -4 }, { -17158, 10, -4 }, { 1773, 10, -4 }, { -15865, 10, -4 }, { -20229, 10, -4 }, { -29297, 10, -4 }, { 5074, 10, -4 }, { 3799, 10, -4 }, { -64, 10, -2 }, { -16614, 10, -4 }, { -22249, 10, -4 }, { -29376, 10, -4 }, { 16335, 10, -4 }, { 17402, 10, -4 }, { 5024, 10, -4 }, { 14096, 10, -4 }, { 957, 10, -4 }, { -9144, 10, -4 }, { 3827, 10, -3 }, { 30445, 10, -4 }, { 29569, 10, -4 }, { 13714, 10, -4 }, { -3999, 10, -4 }, { 5181, 10, -4 }, { 23902, 10, -4 }, { -19205, 10, -4 }, { 23071, 10, -4 }, { -19985, 10, -4 }, { 9572, 10, -4 }, { -7912, 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 "000009B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477533, 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 { 35521, 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 { "10366900 7 18059863869969219140", "11112241 14 17416667223945659537", "11578080 2 18057032511137039129", "12467345 10 15698000759893539955", "12553582 1 18265638561675945125", "12596602 18 16845577530536880563", "12670545 2 17385445422932981098", "13224815 77 18339367357421408239", "14178342 30 18193280689310555508", "14341114 328 17418087733013276688", "14787075 74 18131350847257780960", "14863182 85 18339935852362550510", "17349148 13 18260271840983014264", "20626108 58 17748825211362341796", "20645477 70 17822874068097207045", "21069387 34 15719394980243770092", "21304304 249 18187359905342267170", "21315764 119 14345786154930434395", "21315764 371 17917716820228286283", "21401589 2 16986275479676087216", "23559900 14 18126007066180669300", "3052486 1 18264208191685376906", "3680242 22 18113623352579405611", "392239 28 18059840788624969370", "427121 178 18131070433517527654", "484985 159 14350252203721929946", "6287921 2 17984438346802913471", "8509985 295 17095238129296368714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 1077, 10, -2 }, { 247, 10, -2 }, { 208, 10, -2 }, { 478, 10, -2 }, { 104, 10, -2 }, { 82, 10, -2 }, { 178, 10, -2 }, { 401, 10, -2 }, { -28, 10, -2 }, { -31, 10, -2 }, { -248, 10, -2 }, { -48, 10, -2 }, { -1, 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 { 855315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2573, 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, 10, 210, 13, 38, 76, 194, 145, 133, 82, 169, 178, 75, 5, 49, 25, 168, 64, 67, 125, 95, 66, 115, 173, 4, 94, 201, 176, 28, 196, 179, 205, 112, 101, 81, 35, 78, 62, 146, 207, 193, 138, 83, 8, 140, 110, 209, 92, 185, 51, 54, 100, 57, 44, 174, 89, 137, 132, 208, 165, 139, 48, 50, 32, 73, 164, 46, 42, 202, 158, 58, 157, 20, 111, 172, 41, 171, 60, 206, 93, 184, 121, 135, 14, 7, 152, 29, 148, 197, 97, 16, 114, 69, 12, 141, 204, 34, 3, 151, 86, 26, 109, 150, 117, 154, 23, 162, 53, 130, 40, 119, 149, 36, 189, 11, 107, 183, 134, 143, 21, 126, 84, 71, 136, 159, 79, 56, 68, 127, 155, 80, 22, 99, 195, 91, 18, 33, 87, 70, 122, 188, 59, 144, 187, 30, 203, 52, 153, 211, 190, 77, 45, 142, 123, 2, 116, 180, 63, 55, 192, 170, 129, 43, 65, 98, 90, 61, 103, 47, 160, 39, 15, 156, 24, 74, 37, 118, 161, 186, 88, 166, 128, 200, 6, 167, 104, 9, 182, 17, 31, 191, 113, 124, 27, 106, 108, 199, 85, 198, 105, 177, 147, 120, 175, 96, 131, 163, 102, 19, 181, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "13 0.28", "16 0.63", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.1", "3 -0.81", "4 -0.9", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.4", "52 0.4", "6 0.27", "7 0.27" } }, { 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 { 12, 10, 0 } }, { 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 { "7", "1 14 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 2 } } }