PC-Compounds ::= { { id { id cid 24242775 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 10, 11, 6, 7, 8, 12, 14, 18, 19, 21, 10, 26, 27, 11, 28, 29, 9, 13, 12, 15, 30, 31, 32, 33, 34, 35, 16, 36, 19, 37, 38, 17, 39, 17, 40, 44, 41, 42, 43, 21, 22, 23, 24, 45, 25, 46, 25, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -33699, 10, -4 }, { 13008, 10, -4 }, { 24952, 10, -4 }, { 4266, 10, -4 }, { -19946, 10, -4 }, { 12701, 10, -4 }, { 32938, 10, -4 }, { 3122, 10, -3 }, { 27843, 10, -4 }, { 4802, 10, -4 }, { 23961, 10, -4 }, { 17464, 10, -4 }, { 40949, 10, -4 }, { -6099, 10, -4 }, { 34195, 10, -4 }, { 473, 10, -2 }, { 43923, 10, -4 }, { 2116, 10, -4 }, { -1902, 10, -3 }, { -42353, 10, -4 }, { -33271, 10, -4 }, { -56185, 10, -4 }, { -38235, 10, -4 }, { -60835, 10, -4 }, { -51993, 10, -4 }, { 15542, 10, -4 }, { 6433, 10, -4 }, { 4088, 10, -3 }, { 37613, 10, -4 }, { -3708, 10, -4 }, { 848, 10, -4 }, { 2012, 10, -3 }, { 29635, 10, -4 }, { 20191, 10, -4 }, { 17982, 10, -4 }, { 43669, 10, -4 }, { -3064, 10, -4 }, { -7398, 10, -4 }, { 31799, 10, -4 }, { 54869, 10, -4 }, { -8096, 10, -4 }, { 3772, 10, -4 }, { 8591, 10, -4 }, { 48888, 10, -4 }, { -63147, 10, -4 }, { -31414, 10, -4 }, { -71505, 10, -4 }, { -55791, 10, -4 } }, y { { 12699, 10, -4 }, { -37078, 10, -4 }, { -12194, 10, -4 }, { 14722, 10, -4 }, { 144, 10, -4 }, { -16203, 10, -4 }, { -23243, 10, -4 }, { -31, 10, -3 }, { 11827, 10, -4 }, { -26023, 10, -4 }, { -32694, 10, -4 }, { 12524, 10, -4 }, { -691, 10, -4 }, { 10203, 10, -4 }, { 23583, 10, -4 }, { 11065, 10, -4 }, { 23202, 10, -4 }, { 28899, 10, -4 }, { 7056, 10, -4 }, { 5352, 10, -4 }, { -925, 10, -4 }, { 5152, 10, -4 }, { -7636, 10, -4 }, { -1557, 10, -4 }, { -7875, 10, -4 }, { -21023, 10, -4 }, { -757, 10, -3 }, { -19468, 10, -4 }, { -28693, 10, -4 }, { -29923, 10, -4 }, { -21209, 10, -4 }, { -27881, 10, -4 }, { -41532, 10, -4 }, { 20197, 10, -4 }, { 3191, 10, -4 }, { -10047, 10, -4 }, { 762, 10, -4 }, { 174, 10, -2 }, { 33113, 10, -4 }, { 10772, 10, -4 }, { 30599, 10, -4 }, { 35458, 10, -4 }, { 32153, 10, -4 }, { 3235, 10, -3 }, { 10061, 10, -4 }, { -12605, 10, -4 }, { -1831, 10, -4 }, { -13045, 10, -4 } }, z { { -1694, 10, -3 }, { -5572, 10, -4 }, { -278, 10, -4 }, { -7783, 10, -4 }, { 905, 10, -4 }, { 6774, 10, -4 }, { -5696, 10, -4 }, { 3609, 10, -4 }, { -2377, 10, -4 }, { -1804, 10, -4 }, { -13604, 10, -4 }, { -13103, 10, -4 }, { 13597, 10, -4 }, { -17185, 10, -4 }, { 1625, 10, -4 }, { 17601, 10, -4 }, { 11614, 10, -4 }, { -4528, 10, -4 }, { -10216, 10, -4 }, { -3963, 10, -4 }, { 4615, 10, -4 }, { -155, 10, -3 }, { 16004, 10, -4 }, { 9791, 10, -4 }, { 18466, 10, -4 }, { 16212, 10, -4 }, { 9216, 10, -4 }, { -12241, 10, -4 }, { 2595, 10, -4 }, { 387, 10, -3 }, { -1082, 10, -3 }, { -22682, 10, -4 }, { -16684, 10, -4 }, { -20497, 10, -4 }, { -18871, 10, -4 }, { 18416, 10, -4 }, { -21912, 10, -4 }, { -25374, 10, -4 }, { -3017, 10, -4 }, { 25383, 10, -4 }, { -927, 10, -4 }, { -13154, 10, -4 }, { 3663, 10, -4 }, { 14711, 10, -4 }, { -8281, 10, -4 }, { 22844, 10, -4 }, { 11842, 10, -4 }, { 27236, 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 "0171EA5700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795255, 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 { 40669, 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 { "10076449 9 18339646625972378234", "10981352 41 17535220983797181747", "11112241 14 18129368449425824577", "114674 6 18263085435473230746", "11595378 159 17131841924026514249", "12035758 1 18269818875732718610", "12422481 6 18261666069035257738", "12596602 18 17346316033689665139", "12633257 1 17822293543258715483", "12778500 126 17488477269101260227", "12788726 201 16251660566300540142", "12892183 10 18343305838532979565", "13402501 40 18187089437933888059", "13533116 47 18271534104801546435", "13583140 156 18130780149510606745", "14341114 328 17703787058809150704", "14863182 85 18335710450809631494", "15142526 21 17344329301798351072", "15635459 17 18188494566744776199", "17138139 8 17054101108697688319", "17349148 13 13695868104226911713", "17913733 40 18271518779735930784", "1813 80 15864076498707527165", "1979834 28 18409455799211620065", "20403669 9 17603588538990703753", "21197605 99 18118692260229527371", "21623969 137 18335417989111606265", "22182313 1 18187078404479104327", "23557571 272 17822859667266710975", "23559900 14 17968671410558990871", "239999 70 18113340812482219720", "25222932 49 17531241820180700571", "3178227 256 18411414004521226312", "341906 21 14764341622567958965", "3421961 26 18339084769979765230", "4340502 62 18272933864064564273", "465052 167 17603866723769511344", "49207404 50 18334857212137219726", "5104073 3 18262516988367599489", "6287921 2 18343026562257537406", "6438718 38 17912641608041207366", "6823239 73 18114475465221409110", "7064713 232 18340767168767398187", "9709674 26 18190451671593195405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49753, 10, -2 }, { 1198, 10, -2 }, { 337, 10, -2 }, { 17, 10, -1 }, { 1262, 10, -2 }, { 233, 10, -2 }, { 16, 10, -2 }, { -19, 10, -1 }, { 617, 10, -2 }, { -44, 10, -1 }, { -111, 10, -2 }, { 43, 10, -2 }, { -1, 10, -1 }, { 248, 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 { 1058883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 127, 185, 46, 73, 23, 104, 84, 165, 9, 148, 11, 166, 158, 170, 218, 222, 110, 149, 154, 28, 144, 13, 69, 193, 197, 173, 205, 169, 102, 138, 117, 121, 196, 237, 44, 109, 171, 96, 163, 81, 53, 230, 86, 231, 147, 139, 38, 145, 8, 100, 228, 174, 61, 62, 95, 156, 70, 26, 10, 125, 186, 217, 240, 239, 21, 249, 105, 199, 164, 99, 238, 116, 220, 52, 131, 18, 248, 203, 103, 22, 161, 71, 150, 187, 122, 159, 135, 82, 39, 146, 59, 58, 19, 225, 229, 167, 168, 137, 101, 202, 243, 3, 32, 227, 223, 142, 67, 247, 179, 6, 213, 172, 30, 50, 55, 20, 128, 7, 51, 215, 93, 244, 54, 15, 200, 133, 232, 94, 48, 108, 90, 180, 77, 251, 236, 65, 91, 181, 33, 211, 17, 63, 178, 129, 234, 31, 115, 210, 183, 98, 118, 60, 106, 41, 160, 107, 207, 75, 34, 176, 189, 85, 42, 123, 233, 157, 36, 57, 29, 246, 97, 40, 12, 64, 201, 37, 226, 141, 140, 126, 124, 162, 112, 191, 74, 250, 35, 83, 56, 204, 184, 143, 136, 5, 14, 79, 88, 47, 195, 182, 241, 80, 87, 76, 27, 177, 113, 24, 89, 119, 214, 206, 208, 198, 224, 16, 175, 1, 209, 188, 151, 2, 130, 92, 192, 114, 242, 45, 68, 43, 111, 132, 72, 216, 212, 194, 49, 221, 25, 134, 120, 235, 155, 152, 153, 190, 78, 245, 219, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.28", "11 0.28", "12 0.41", "13 -0.15", "14 0.45", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.2", "2 -0.56", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.84", "36 0.15", "39 0.15", "4 -0.81", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 0.37", "7 0.37", "8 0.1", "9 -0.14" } }, { 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 { 62, 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 acceptor", "1 3 cation", "1 4 cation", "1 5 acceptor", "5 1 5 19 20 21 rings", "6 2 3 6 7 10 11 rings", "6 20 21 22 23 24 25 rings", "6 8 9 13 15 16 17 rings" } } }, count { heavy-atom 25, 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 1 } } }