PC-Compounds ::= { { id { id cid 24825435 }, 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 }, element { f, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 3, 13, 38, 4, 5, 8, 6, 7, 29, 9, 30, 31, 9, 32, 33, 10, 34, 35, 10, 12, 36, 37, 11, 14, 39, 40, 15, 16, 18, 19, 17, 41, 42, 21, 43, 22, 44, 20, 45, 46, 24, 47, 25, 48, 26, 49, 50, 23, 51, 23, 52, 53, 27, 27, 54, 28, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 4, below 8, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 6, below 29, parity counterclockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -47022, 10, -4 }, { -18075, 10, -4 }, { -5524, 10, -4 }, { 2062, 10, -4 }, { -7644, 10, -4 }, { 767, 10, -3 }, { 12862, 10, -4 }, { 3941, 10, -4 }, { 4962, 10, -4 }, { 13961, 10, -4 }, { 25134, 10, -4 }, { 2137, 10, -4 }, { -30297, 10, -4 }, { 38989, 10, -4 }, { 7843, 10, -4 }, { -5285, 10, -4 }, { 40557, 10, -4 }, { -32545, 10, -4 }, { -40364, 10, -4 }, { 54617, 10, -4 }, { 6127, 10, -4 }, { -6999, 10, -4 }, { -1294, 10, -4 }, { -44862, 10, -4 }, { -52679, 10, -4 }, { 56297, 10, -4 }, { -54928, 10, -4 }, { 70359, 10, -4 }, { -4374, 10, -4 }, { -16097, 10, -4 }, { -9067, 10, -4 }, { 217, 10, -3 }, { 18274, 10, -4 }, { 22293, 10, -4 }, { 9622, 10, -4 }, { 13334, 10, -4 }, { 3625, 10, -4 }, { -18438, 10, -4 }, { 24669, 10, -4 }, { 2397, 10, -3 }, { 46499, 10, -4 }, { 41102, 10, -4 }, { 13711, 10, -4 }, { -979, 10, -3 }, { 38582, 10, -4 }, { 33281, 10, -4 }, { -24984, 10, -4 }, { -38726, 10, -4 }, { 56544, 10, -4 }, { 62039, 10, -4 }, { 10582, 10, -4 }, { -12778, 10, -4 }, { -2628, 10, -4 }, { -60517, 10, -4 }, { 49066, 10, -4 }, { 54211, 10, -4 }, { -64514, 10, -4 }, { 77809, 10, -4 }, { 72665, 10, -4 }, { 71334, 10, -4 } }, y { { -1723, 10, -3 }, { 11105, 10, -4 }, { 11318, 10, -4 }, { 2453, 10, -3 }, { 11169, 10, -4 }, { 29054, 10, -4 }, { 21155, 10, -4 }, { 798, 10, -4 }, { 17666, 10, -4 }, { 6215, 10, -4 }, { -506, 10, -4 }, { -13492, 10, -4 }, { 8732, 10, -4 }, { 3066, 10, -4 }, { -19145, 10, -4 }, { -21425, 10, -4 }, { -125, 10, -4 }, { -3294, 10, -4 }, { 18369, 10, -4 }, { 3328, 10, -4 }, { -32732, 10, -4 }, { -35011, 10, -4 }, { -40664, 10, -4 }, { -5683, 10, -4 }, { 1598, 10, -3 }, { -117, 10, -4 }, { 3955, 10, -4 }, { 2984, 10, -4 }, { 32514, 10, -4 }, { 17442, 10, -4 }, { 1252, 10, -4 }, { 37955, 10, -4 }, { 31741, 10, -4 }, { 26225, 10, -4 }, { 24144, 10, -4 }, { 10611, 10, -4 }, { 21267, 10, -4 }, { 16557, 10, -4 }, { 2251, 10, -4 }, { -11403, 10, -4 }, { -2532, 10, -4 }, { 13686, 10, -4 }, { -13151, 10, -4 }, { -1717, 10, -3 }, { -10779, 10, -4 }, { 5532, 10, -4 }, { -11029, 10, -4 }, { 27786, 10, -4 }, { 14016, 10, -4 }, { -2178, 10, -4 }, { -37139, 10, -4 }, { -41187, 10, -4 }, { -51243, 10, -4 }, { 23484, 10, -4 }, { 5547, 10, -4 }, { -10759, 10, -4 }, { 2093, 10, -4 }, { -2792, 10, -4 }, { 1362, 10, -3 }, { 457, 10, -4 } }, z { { -15525, 10, -4 }, { 9755, 10, -4 }, { 2603, 10, -4 }, { 5311, 10, -4 }, { -12558, 10, -4 }, { -8318, 10, -4 }, { 1567, 10, -3 }, { 7932, 10, -4 }, { -18061, 10, -4 }, { 15072, 10, -4 }, { 22296, 10, -4 }, { 5138, 10, -4 }, { 371, 10, -3 }, { 16837, 10, -4 }, { -6266, 10, -4 }, { 13888, 10, -4 }, { 1935, 10, -4 }, { -299, 10, -3 }, { 4315, 10, -4 }, { -3022, 10, -4 }, { -8919, 10, -4 }, { 11236, 10, -4 }, { -167, 10, -4 }, { -9089, 10, -4 }, { -1784, 10, -4 }, { -17818, 10, -4 }, { -8485, 10, -4 }, { -22699, 10, -4 }, { 9226, 10, -4 }, { -15673, 10, -4 }, { -16936, 10, -4 }, { -11621, 10, -4 }, { -806, 10, -3 }, { 13467, 10, -4 }, { 25707, 10, -4 }, { -18078, 10, -4 }, { -28306, 10, -4 }, { 18323, 10, -4 }, { 32903, 10, -4 }, { 21988, 10, -4 }, { 2255, 10, -3 }, { 18577, 10, -4 }, { -13173, 10, -4 }, { 22823, 10, -4 }, { 255, 10, -4 }, { -398, 10, -3 }, { -358, 10, -3 }, { 9493, 10, -4 }, { -1486, 10, -4 }, { 2887, 10, -4 }, { -1779, 10, -3 }, { 18048, 10, -4 }, { -2231, 10, -4 }, { -1319, 10, -4 }, { -23802, 10, -4 }, { -19428, 10, -4 }, { -13236, 10, -4 }, { -17132, 10, -4 }, { -21513, 10, -4 }, { -33303, 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 "017ACE5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843481, 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 { 41088, 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 { "10906281 52 17895761669277045377", "11578080 2 17901383386161778525", "12011746 2 18413387644197344184", "13257819 37 18335712624110932486", "13692115 46 18124907730773595518", "13911987 19 18186802461098647373", "144659 39 17169009870477879875", "14790565 3 18408600366159794712", "14840074 17 17822011995003901237", "14863182 85 18412261714595093051", "15131766 46 14852468687058098932", "15575132 122 17822571612189522524", "15840311 113 14418413214192129581", "1601671 61 18335410253701426449", "17492 54 18113898268971983390", "19958102 18 18338532833346040062", "20028762 73 17985525974625647999", "20771845 171 17822568309317635635", "21330990 113 18341038632275523056", "22956985 138 17758659071336288571", "23559900 14 17988354970340092545", "345986 75 12319181633929249374", "563151 40 17842019713864015944", "58260988 647 16773807995486487342", "59755656 215 18201430355732165133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56397, 10, -2 }, { 1109, 10, -2 }, { 371, 10, -2 }, { 194, 10, -2 }, { 629, 10, -2 }, { 375, 10, -2 }, { 2, 10, -2 }, { -342, 10, -2 }, { 701, 10, -2 }, { -119, 10, -2 }, { -1, 10, -2 }, { 222, 10, -2 }, { -21, 10, -2 }, { -37, 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 { 1208235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3152, 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, 130, 25, 31, 95, 148, 100, 73, 174, 163, 59, 121, 101, 135, 55, 112, 123, 37, 144, 94, 115, 133, 145, 17, 122, 72, 182, 111, 7, 66, 80, 141, 116, 131, 29, 45, 87, 60, 44, 177, 175, 158, 88, 114, 83, 181, 39, 176, 21, 52, 143, 102, 32, 61, 47, 113, 46, 35, 105, 140, 14, 65, 154, 54, 49, 86, 40, 136, 97, 6, 169, 12, 89, 43, 118, 98, 162, 68, 106, 147, 84, 178, 96, 74, 120, 151, 63, 156, 128, 117, 67, 23, 166, 62, 165, 164, 19, 137, 69, 30, 138, 22, 56, 149, 90, 71, 51, 27, 152, 3, 159, 125, 92, 34, 150, 184, 134, 155, 24, 171, 91, 15, 10, 38, 172, 50, 33, 167, 180, 9, 36, 168, 170, 107, 57, 11, 173, 139, 76, 146, 132, 8, 16, 142, 127, 103, 160, 78, 26, 18, 129, 79, 58, 77, 64, 4, 124, 28, 110, 126, 157, 153, 20, 75, 161, 119, 48, 13, 99, 183, 53, 82, 104, 85, 179, 93, 5, 108, 70, 109, 41, 81, 42, 2 } } } } }, 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 -0.19", "10 -0.28", "11 0.14", "12 0.03", "13 0.1", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "27 -0.15", "3 0.51", "38 0.4", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "7 0.14", "8 -0.17" } }, { 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 { 88, 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 { "8", "1 2 cation", "1 2 donor", "1 28 hydrophobe", "5 11 14 17 20 26 hydrophobe", "5 3 4 5 6 9 rings", "5 3 4 7 8 10 rings", "6 12 15 16 21 22 23 rings", "6 13 18 19 24 25 27 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }