PC-Compounds ::= { { id { id cid 24983002 }, 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 }, element { s, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 4, 5, 9, 26, 20, 23, 10, 20, 49, 20, 21, 50, 23, 24, 55, 28, 29, 14, 15, 16, 14, 17, 18, 34, 15, 17, 19, 35, 16, 18, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 22, 51, 52, 23, 53, 54, 25, 27, 26, 56, 30, 31, 57, 32, 58, 59, 33, 60, 61, 31, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, double, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -41155, 10, -4 }, { 16176, 10, -4 }, { -10992, 10, -4 }, { -51145, 10, -4 }, { -45404, 10, -4 }, { 30738, 10, -4 }, { 26566, 10, -4 }, { -2063, 10, -4 }, { -33419, 10, -4 }, { 2975, 10, -3 }, { 3767, 10, -3 }, { 14044, 10, -4 }, { 3332, 10, -3 }, { 38674, 10, -4 }, { 15142, 10, -4 }, { 34343, 10, -4 }, { 23052, 10, -4 }, { 42228, 10, -4 }, { 18721, 10, -4 }, { 23791, 10, -4 }, { 20688, 10, -4 }, { 7573, 10, -4 }, { -3031, 10, -4 }, { -10086, 10, -4 }, { -2037, 10, -3 }, { -28283, 10, -4 }, { -7713, 10, -4 }, { -22046, 10, -4 }, { -3101, 10, -3 }, { -2591, 10, -3 }, { -15625, 10, -4 }, { -21198, 10, -4 }, { -43027, 10, -4 }, { 44042, 10, -4 }, { 3646, 10, -4 }, { 36606, 10, -4 }, { 35677, 10, -4 }, { 49122, 10, -4 }, { 829, 10, -3 }, { 1173, 10, -3 }, { 44697, 10, -4 }, { 28346, 10, -4 }, { 22222, 10, -4 }, { 1972, 10, -3 }, { 52698, 10, -4 }, { 41737, 10, -4 }, { 1781, 10, -3 }, { 1227, 10, -3 }, { 36763, 10, -4 }, { 32881, 10, -4 }, { 27943, 10, -4 }, { 19054, 10, -4 }, { 9373, 10, -4 }, { 342, 10, -3 }, { 5232, 10, -4 }, { -2258, 10, -3 }, { 281, 10, -4 }, { -23607, 10, -4 }, { -1268, 10, -3 }, { -22015, 10, -4 }, { -29231, 10, -4 }, { -31934, 10, -4 }, { -13768, 10, -4 }, { -1839, 10, -3 }, { -30769, 10, -4 }, { -13628, 10, -4 }, { -52135, 10, -4 }, { -44893, 10, -4 }, { -41285, 10, -4 } }, y { { -2744, 10, -4 }, { 14394, 10, -4 }, { 34191, 10, -4 }, { -884, 10, -3 }, { 7836, 10, -4 }, { 10006, 10, -4 }, { 31738, 10, -4 }, { 29727, 10, -4 }, { -1521, 10, -3 }, { -442, 10, -3 }, { -26023, 10, -4 }, { -24177, 10, -4 }, { -2502, 10, -3 }, { -10677, 10, -4 }, { -8838, 10, -4 }, { -9677, 10, -4 }, { -30196, 10, -4 }, { -31033, 10, -4 }, { -29195, 10, -4 }, { 18334, 10, -4 }, { 42533, 10, -4 }, { 47297, 10, -4 }, { 36388, 10, -4 }, { 19036, 10, -4 }, { 14043, 10, -4 }, { 3511, 10, -4 }, { 13496, 10, -4 }, { -11282, 10, -4 }, { -28211, 10, -4 }, { -2027, 10, -4 }, { 2966, 10, -4 }, { -20675, 10, -4 }, { -3725, 10, -3 }, { -30349, 10, -4 }, { -27187, 10, -4 }, { -28645, 10, -4 }, { -7003, 10, -4 }, { -7596, 10, -4 }, { -4645, 10, -4 }, { -5214, 10, -4 }, { -6584, 10, -4 }, { -5581, 10, -4 }, { -41134, 10, -4 }, { -26816, 10, -4 }, { -28257, 10, -4 }, { -41987, 10, -4 }, { -40114, 10, -4 }, { -25092, 10, -4 }, { 14305, 10, -4 }, { 3406, 10, -3 }, { 50726, 10, -4 }, { 3914, 10, -3 }, { 51543, 10, -4 }, { 55407, 10, -4 }, { 32699, 10, -4 }, { 17938, 10, -4 }, { 1728, 10, -3 }, { -114, 10, -3 }, { -11389, 10, -4 }, { -33236, 10, -4 }, { -26653, 10, -4 }, { -10232, 10, -4 }, { -1355, 10, -4 }, { -3086, 10, -3 }, { -21187, 10, -4 }, { -17083, 10, -4 }, { -3296, 10, -3 }, { -39094, 10, -4 }, { -46905, 10, -4 } }, z { { -811, 10, -4 }, { -15115, 10, -4 }, { -1331, 10, -3 }, { 7901, 10, -4 }, { -9914, 10, -4 }, { 2425, 10, -4 }, { -373, 10, -3 }, { 7944, 10, -4 }, { -9983, 10, -4 }, { 2042, 10, -4 }, { 12599, 10, -4 }, { 4014, 10, -4 }, { -12215, 10, -4 }, { 12992, 10, -4 }, { 4442, 10, -4 }, { -11729, 10, -4 }, { 14929, 10, -4 }, { -1211, 10, -4 }, { -9753, 10, -4 }, { -6291, 10, -4 }, { -11308, 10, -4 }, { -5222, 10, -4 }, { -4243, 10, -4 }, { 12593, 10, -4 }, { 4599, 10, -4 }, { 9188, 10, -4 }, { 25173, 10, -4 }, { -18685, 10, -4 }, { -3221, 10, -4 }, { 21768, 10, -4 }, { 29761, 10, -4 }, { -30546, 10, -4 }, { -5084, 10, -4 }, { 20393, 10, -4 }, { 5723, 10, -4 }, { -22019, 10, -4 }, { 22897, 10, -4 }, { 116, 10, -2 }, { -2986, 10, -4 }, { 14209, 10, -4 }, { -13689, 10, -4 }, { -19928, 10, -4 }, { 14856, 10, -4 }, { 24819, 10, -4 }, { -2935, 10, -4 }, { -1567, 10, -4 }, { -10264, 10, -4 }, { -1762, 10, -3 }, { 9379, 10, -4 }, { 3873, 10, -4 }, { -11519, 10, -4 }, { -21597, 10, -4 }, { 4734, 10, -4 }, { -11322, 10, -4 }, { 14387, 10, -4 }, { -5223, 10, -4 }, { 31491, 10, -4 }, { -22499, 10, -4 }, { -13028, 10, -4 }, { -689, 10, -3 }, { 7462, 10, -4 }, { 25561, 10, -4 }, { 3955, 10, -3 }, { -27733, 10, -4 }, { -35848, 10, -4 }, { -37597, 10, -4 }, { -821, 10, -4 }, { -15717, 10, -4 }, { -228, 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 "017D35DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635399, 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 { 73501, 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 { "11014199 57 18412547591555138270", "11578080 2 17986650624280309136", "11621639 254 17976297641111925134", "12156800 1 16392323467984104751", "12422481 6 17911260333916739057", "12553582 1 18045242465305709520", "12788726 201 17754178578795818209", "13004483 165 18192421979213338409", "1361 2 17613438161647255933", "14117953 113 18053670170582830965", "15297060 5 16772420407269340227", "17138139 8 17123955401576338581", "19319366 153 17622722433115372975", "19930381 70 18117555356584219357", "20775530 9 18413387613942662439", "238 59 17973726066847890481", "340366 18 18338517422591885857", "35225 105 17344333459036296183", "463206 1 18408609149382946929", "469060 322 18123999499988200232", "474144 1 18128253583078988119", "5080951 261 17320955579110097770", "66674814 147 17545869890348928940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63957, 10, -2 }, { 833, 10, -2 }, { 603, 10, -2 }, { 23, 10, -1 }, { 247, 10, -2 }, { 499, 10, -2 }, { -42, 10, -2 }, { -763, 10, -2 }, { 2, 10, -1 }, { -19, 10, -1 }, { 229, 10, -2 }, { 119, 10, -2 }, { -4, 10, -1 }, { -192, 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 { 1334909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 11, 47, 39, 60, 44, 14, 59, 35, 51, 2, 57, 25, 38, 41, 28, 33, 4, 37, 9, 16, 3, 29, 50, 7, 31, 30, 23, 46, 42, 6, 15, 21, 36, 18, 5, 20, 40, 13, 48, 45, 53, 55, 27, 56, 32, 58, 10, 52, 12, 8, 49, 24, 54, 34, 17, 26, 43, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.45", "10 0.3", "2 -0.57", "20 0.69", "21 0.3", "22 0.06", "23 0.57", "24 0.12", "25 -0.15", "26 -0.01", "27 -0.15", "28 0.36", "29 0.36", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.65", "49 0.37", "5 -0.65", "50 0.37", "55 0.37", "56 0.15", "57 0.15", "6 -0.73", "62 0.15", "63 0.15", "7 -0.73", "8 -0.55", "9 -0.85" } }, { 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 { 132, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 10 11 12 14 15 17 rings", "6 10 11 13 14 16 18 rings", "6 10 12 13 15 16 19 rings", "6 11 12 13 17 18 19 rings", "6 24 25 26 27 30 31 rings" } } }, count { heavy-atom 33, 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 } } }