PC-Compounds ::= { { id { id cid 51198811 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 13, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 11, 12, 21, 25, 22, 26, 9, 12, 28, 11, 17, 34, 14, 16, 11, 13, 27, 12, 14, 29, 30, 31, 32, 33, 18, 16, 19, 20, 24, 35, 36, 37, 21, 38, 23, 39, 22, 23, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 27, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -19584, 10, -4 }, { 38462, 10, -4 }, { 32548, 10, -4 }, { -31591, 10, -4 }, { -57842, 10, -4 }, { 29356, 10, -4 }, { 58111, 10, -4 }, { -505, 10, -3 }, { 38952, 10, -4 }, { 16397, 10, -4 }, { 44897, 10, -4 }, { 2692, 10, -3 }, { 32541, 10, -4 }, { 2427, 10, -4 }, { -27383, 10, -4 }, { -16825, 10, -4 }, { 6583, 10, -3 }, { -3759, 10, -4 }, { -24411, 10, -4 }, { -40557, 10, -4 }, { -34615, 10, -4 }, { -47788, 10, -4 }, { -5076, 10, -3 }, { 62633, 10, -4 }, { -17883, 10, -4 }, { -71024, 10, -4 }, { 46883, 10, -4 }, { 23939, 10, -4 }, { 16783, 10, -4 }, { 1901, 10, -3 }, { 28244, 10, -4 }, { 39883, 10, -4 }, { 24476, 10, -4 }, { 62589, 10, -4 }, { 63718, 10, -4 }, { 7641, 10, -3 }, { 106, 10, -4 }, { -14017, 10, -4 }, { -43573, 10, -4 }, { -6076, 10, -3 }, { 64615, 10, -4 }, { 52103, 10, -4 }, { 68754, 10, -4 }, { -14131, 10, -4 }, { -11669, 10, -4 }, { -17317, 10, -4 }, { -71887, 10, -4 }, { -74362, 10, -4 }, { -77737, 10, -4 } }, y { { 32371, 10, -4 }, { -16435, 10, -4 }, { 29778, 10, -4 }, { -29289, 10, -4 }, { -2115, 10, -3 }, { 8362, 10, -4 }, { -12316, 10, -4 }, { 14767, 10, -4 }, { 1721, 10, -4 }, { 26367, 10, -4 }, { -9877, 10, -4 }, { 22033, 10, -4 }, { -3185, 10, -4 }, { 2633, 10, -3 }, { 6975, 10, -4 }, { 16793, 10, -4 }, { -23073, 10, -4 }, { 36942, 10, -4 }, { -6589, 10, -4 }, { 11059, 10, -4 }, { -16071, 10, -4 }, { -11988, 10, -4 }, { 1577, 10, -4 }, { -36339, 10, -4 }, { -32622, 10, -4 }, { -16139, 10, -4 }, { 8884, 10, -4 }, { 27, 10, -2 }, { 19944, 10, -4 }, { 36456, 10, -4 }, { 5138, 10, -4 }, { -8242, 10, -4 }, { -10317, 10, -4 }, { -6536, 10, -4 }, { -23586, 10, -4 }, { -20611, 10, -4 }, { 46843, 10, -4 }, { -9285, 10, -4 }, { 21456, 10, -4 }, { 5469, 10, -4 }, { -3595, 10, -3 }, { -39023, 10, -4 }, { -44313, 10, -4 }, { -28536, 10, -4 }, { -2977, 10, -3 }, { -43527, 10, -4 }, { -11051, 10, -4 }, { -9864, 10, -4 }, { -24783, 10, -4 } }, z { { 5344, 10, -4 }, { -9614, 10, -4 }, { 6399, 10, -4 }, { -2386, 10, -4 }, { 1767, 10, -4 }, { -199, 10, -3 }, { 2026, 10, -4 }, { -6782, 10, -4 }, { 6433, 10, -4 }, { -1132, 10, -3 }, { -1447, 10, -4 }, { -1295, 10, -4 }, { 19321, 10, -4 }, { -5699, 10, -4 }, { -516, 10, -4 }, { -1301, 10, -4 }, { -3745, 10, -4 }, { 569, 10, -4 }, { -1838, 10, -4 }, { 1568, 10, -4 }, { -1077, 10, -4 }, { 1005, 10, -4 }, { 2326, 10, -4 }, { 2829, 10, -4 }, { -449, 10, -3 }, { 3912, 10, -4 }, { 889, 10, -3 }, { -8462, 10, -4 }, { -20202, 10, -4 }, { -14742, 10, -4 }, { 24996, 10, -4 }, { 25681, 10, -4 }, { 17265, 10, -4 }, { 9076, 10, -4 }, { -14478, 10, -4 }, { -2415, 10, -4 }, { 2531, 10, -4 }, { -3397, 10, -4 }, { 2406, 10, -4 }, { 3899, 10, -4 }, { 13593, 10, -4 }, { 1489, 10, -4 }, { -1496, 10, -4 }, { -13936, 10, -4 }, { 4068, 10, -4 }, { -5315, 10, -4 }, { 13574, 10, -4 }, { -4422, 10, -4 }, { 4266, 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 "030D3B5B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689691, 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 { 45678, 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 { "11135926 11 18121490530106944548", "117089 54 18337402560318867090", "11756154 67 18409452453627691254", "12107183 9 18340779135179814025", "13402501 40 18271808965286606614", "13533116 47 18267304407923545009", "13551218 46 18338237184718392839", "1361 87 17604163604572568947", "13911852 28 18411979200162554221", "14117953 113 18339641123348554565", "14251740 57 18410570729793406248", "14251751 18 18341613685831698464", "14420673 8 18337113367448747683", "14866123 147 18196657302689285257", "15042514 8 18411139100344182109", "15250474 111 17835798978006158223", "15352361 1 18410012126462796388", "16120349 21 18340215081393150833", "17492 89 18410574002416216572", "1813 80 17240756341628357637", "20775530 9 18337659871856211600", "21130935 74 18268715086137901275", "21279426 13 18261382365698546661", "21682296 61 18408609175801811427", "23559900 14 18411411825897582360", "3004659 81 18186517730494644845", "3680242 22 18267597960595841523", "463206 1 18119246422278213257", "5104073 3 18131638889192385377", "56633871 153 18342455967389105207", "6138700 20 18408604743443144939", "7970288 3 18408885114154493518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5005, 10, -1 }, { 1588, 10, -2 }, { 501, 10, -2 }, { 94, 10, -2 }, { 688, 10, -2 }, { 72, 10, -2 }, { 22, 10, -2 }, { -1841, 10, -2 }, { 165, 10, -2 }, { 147, 10, -2 }, { -35, 10, -2 }, { 74, 10, -2 }, { 14, 10, -2 }, { -6, 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 { 1027927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2922, 10, -1 } } } } }, 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 { 3, 137, 141, 69, 191, 158, 146, 102, 88, 47, 229, 21, 37, 216, 239, 189, 223, 266, 80, 264, 43, 172, 153, 41, 18, 143, 64, 51, 81, 74, 226, 94, 75, 214, 110, 268, 100, 163, 265, 86, 42, 206, 175, 157, 113, 195, 97, 63, 136, 127, 249, 28, 132, 54, 253, 240, 71, 212, 187, 174, 176, 90, 33, 2, 167, 151, 79, 198, 29, 160, 182, 269, 199, 16, 250, 89, 162, 192, 236, 11, 130, 147, 251, 108, 138, 241, 225, 133, 181, 7, 173, 44, 234, 99, 126, 27, 58, 255, 190, 245, 165, 22, 26, 139, 98, 142, 31, 145, 188, 121, 67, 93, 235, 30, 267, 66, 38, 103, 219, 78, 111, 254, 40, 131, 128, 154, 107, 150, 252, 122, 101, 123, 61, 246, 76, 149, 48, 62, 115, 20, 263, 248, 124, 180, 161, 50, 184, 256, 114, 272, 46, 116, 166, 243, 9, 193, 84, 275, 144, 23, 118, 49, 87, 217, 270, 55, 218, 231, 83, 65, 120, 170, 200, 260, 220, 72, 19, 205, 221, 91, 52, 70, 4, 273, 13, 25, 247, 207, 53, 68, 168, 34, 92, 208, 244, 155, 15, 209, 60, 259, 109, 39, 169, 210, 85, 257, 197, 179, 57, 224, 14, 213, 12, 95, 185, 211, 104, 152, 271, 156, 202, 201, 56, 96, 45, 238, 215, 106, 17, 129, 186, 222, 10, 134, 59, 140, 36, 228, 261, 203, 82, 148, 135, 233, 117, 159, 119, 6, 194, 112, 237, 204, 171, 258, 164, 77, 227, 242, 196, 125, 32, 35, 105, 230, 5, 24, 1, 232, 73, 183, 177, 8, 274, 262, 178 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.24", "11 0.57", "12 0.57", "14 0.05", "15 0.05", "16 0.33", "17 0.3", "18 -0.11", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "25 0.28", "26 0.28", "28 0.37", "3 -0.57", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.36" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 14 16 18 rings", "6 15 19 20 21 22 23 rings" } } }, count { heavy-atom 26, 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 4 } } }