PC-Compounds ::= { { id { id cid 65280059 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 4, 8, 5, 9, 23, 8, 13, 13, 6, 7, 20, 8, 21, 22, 10, 11, 14, 24, 25, 16, 26, 17, 27, 13, 15, 28, 29, 32, 33, 34, 19, 30, 31, 18, 35, 18, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 20, parity any, 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 }, conformers { { x { { -14953, 10, -4 }, { 26822, 10, -4 }, { -18848, 10, -4 }, { -30268, 10, -4 }, { 1384, 10, -3 }, { 4556, 10, -4 }, { 15566, 10, -4 }, { -9549, 10, -4 }, { 33144, 10, -4 }, { 683, 10, -3 }, { 25919, 10, -4 }, { -42359, 10, -4 }, { -30209, 10, -4 }, { 46409, 10, -4 }, { -41592, 10, -4 }, { 8447, 10, -4 }, { 27538, 10, -4 }, { 18801, 10, -4 }, { -40094, 10, -4 }, { 8989, 10, -4 }, { 3929, 10, -4 }, { 8809, 10, -4 }, { 25345, 10, -4 }, { 26722, 10, -4 }, { 35057, 10, -4 }, { -1254, 10, -4 }, { 32779, 10, -4 }, { -43897, 10, -4 }, { -51217, 10, -4 }, { -3319, 10, -3 }, { -50743, 10, -4 }, { 51065, 10, -4 }, { 45047, 10, -4 }, { 53361, 10, -4 }, { 1646, 10, -4 }, { 35571, 10, -4 }, { 20055, 10, -4 }, { -48099, 10, -4 }, { -30476, 10, -4 }, { -40601, 10, -4 } }, y { { -3139, 10, -4 }, { 17167, 10, -4 }, { 14162, 10, -4 }, { -313, 10, -3 }, { 10151, 10, -4 }, { 15115, 10, -4 }, { -4656, 10, -4 }, { 981, 10, -3 }, { 17868, 10, -4 }, { -12468, 10, -4 }, { -10692, 10, -4 }, { 9241, 10, -4 }, { 656, 10, -3 }, { 25238, 10, -4 }, { 3554, 10, -4 }, { -26316, 10, -4 }, { -24539, 10, -4 }, { -32352, 10, -4 }, { -11575, 10, -4 }, { 13369, 10, -4 }, { 26078, 10, -4 }, { 12429, 10, -4 }, { 26649, 10, -4 }, { 23143, 10, -4 }, { 7856, 10, -4 }, { -7923, 10, -4 }, { -4919, 10, -4 }, { 20084, 10, -4 }, { 5177, 10, -4 }, { 8082, 10, -4 }, { 6322, 10, -4 }, { 25646, 10, -4 }, { 35524, 10, -4 }, { 2019, 10, -3 }, { -32397, 10, -4 }, { -29247, 10, -4 }, { -43135, 10, -4 }, { -16409, 10, -4 }, { -14754, 10, -4 }, { -15238, 10, -4 } }, z { { -20456, 10, -4 }, { -1318, 10, -4 }, { -2357, 10, -4 }, { -13711, 10, -4 }, { -296, 10, -4 }, { -11756, 10, -4 }, { 162, 10, -4 }, { -10573, 10, -4 }, { 11698, 10, -4 }, { 7727, 10, -4 }, { -6973, 10, -4 }, { 3326, 10, -4 }, { -4558, 10, -4 }, { 10969, 10, -4 }, { 17641, 10, -4 }, { 8155, 10, -4 }, { -6545, 10, -4 }, { 1019, 10, -4 }, { 17845, 10, -4 }, { 9045, 10, -4 }, { -11524, 10, -4 }, { -21517, 10, -4 }, { -4774, 10, -4 }, { 18858, 10, -4 }, { 15724, 10, -4 }, { 13394, 10, -4 }, { -13111, 10, -4 }, { 3957, 10, -4 }, { -1715, 10, -4 }, { 23042, 10, -4 }, { 23005, 10, -4 }, { 20869, 10, -4 }, { 7462, 10, -4 }, { 4175, 10, -4 }, { 14049, 10, -4 }, { -12136, 10, -4 }, { 1344, 10, -4 }, { 12154, 10, -4 }, { 13708, 10, -4 }, { 2815, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E4183B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208767, 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 { "10382601 240 18342454833527853260", "12035758 1 18409722968464703538", "12506688 2 18044667394759444971", "12553582 1 18052245198775537678", "12596602 18 17775014526596161811", "12788726 201 16536219698785816858", "12892183 10 18341065059853107665", "13032168 30 17840287145489103455", "13533116 47 18338808810653503969", "13583140 156 18271528689027608745", "14178342 30 18336546139612843653", "14251764 30 17981627986703795999", "14957384 54 17558844892488106569", "15375462 189 18195807371241444398", "15422964 175 18113905931457643629", "15527383 91 18266748982472946001", "15635459 17 17968382243390908675", "1813 80 17415007846457305990", "18785283 64 18408886252842644352", "20603629 256 18342463603550430531", "20645477 70 18339346467001070613", "21618674 53 17632016458896894637", "23493267 7 15984825994576437852", "23557571 272 16878778292953569693", "23559900 14 17968385528687189549", "2748010 2 18114175315663442742", "3323516 105 18188225199054000127", "458136 41 18411699911424436840", "474 4 18271236248440449344", "57100710 210 15285903806124533021", "633830 44 17988075720678791044", "7364860 26 18270949155777741356", "81228 2 17253963851584330424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37992, 10, -2 }, { 793, 10, -2 }, { 315, 10, -2 }, { 171, 10, -2 }, { 407, 10, -2 }, { 166, 10, -2 }, { -6, 10, -2 }, { -327, 10, -2 }, { 382, 10, -2 }, { -437, 10, -2 }, { 68, 10, -2 }, { 138, 10, -2 }, { -4, 10, -2 }, { 143, 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 { 765388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 204, 8, 180, 75, 175, 121, 201, 94, 117, 81, 109, 105, 115, 192, 71, 188, 69, 77, 106, 113, 88, 30, 190, 153, 65, 99, 186, 162, 70, 112, 50, 197, 114, 142, 80, 200, 170, 49, 150, 147, 33, 210, 84, 92, 74, 59, 178, 123, 195, 78, 34, 183, 127, 191, 108, 46, 120, 206, 130, 43, 152, 141, 29, 72, 208, 203, 144, 184, 4, 87, 124, 140, 132, 31, 67, 156, 20, 66, 173, 199, 157, 6, 101, 63, 48, 182, 136, 169, 54, 107, 139, 159, 165, 86, 133, 122, 12, 16, 196, 68, 118, 40, 11, 179, 125, 128, 73, 137, 79, 5, 151, 57, 83, 167, 7, 138, 28, 193, 129, 202, 89, 100, 110, 209, 10, 17, 82, 194, 76, 19, 61, 9, 38, 166, 23, 35, 134, 104, 18, 149, 161, 58, 37, 171, 164, 158, 143, 56, 47, 207, 51, 25, 187, 98, 126, 103, 95, 181, 52, 3, 198, 41, 172, 32, 205, 163, 97, 22, 96, 21, 185, 146, 45, 64, 135, 60, 160, 91, 27, 14, 131, 111, 177, 155, 189, 93, 176, 148, 26, 42, 154, 44, 2, 116, 39, 90, 145, 174, 62, 15, 24, 168, 119, 36, 85, 13, 102, 53, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 0.34", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.9", "23 0.36", "26 0.15", "27 0.15", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "4 -0.51", "5 0.41", "6 0.18", "7 -0.14", "8 0.2", "9 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 { 7, 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 19 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 3 4 13 cation", "5 1 3 4 8 13 rings", "6 7 10 11 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }