PC-Compounds ::= { { id { id cid 60192492 }, 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 { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 31, 39, 20, 58, 21, 27, 36, 11, 12, 18, 14, 16, 21, 15, 19, 23, 21, 30, 57, 11, 12, 13, 14, 40, 41, 42, 43, 15, 17, 44, 45, 16, 20, 46, 19, 22, 24, 47, 48, 25, 49, 50, 26, 51, 52, 53, 54, 28, 29, 27, 55, 27, 56, 31, 59, 32, 60, 34, 35, 33, 33, 61, 62, 37, 63, 38, 64, 65, 66, 67, 39, 68, 39, 69 }, order { single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 20, bottom 15, below 46, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -68064, 10, -4 }, { 79461, 10, -4 }, { 36955, 10, -4 }, { 29786, 10, -4 }, { -39203, 10, -4 }, { -19071, 10, -4 }, { 19185, 10, -4 }, { 2363, 10, -4 }, { 41361, 10, -4 }, { -4551, 10, -4 }, { -4753, 10, -4 }, { -17617, 10, -4 }, { -5608, 10, -4 }, { 6957, 10, -4 }, { 5605, 10, -4 }, { 19113, 10, -4 }, { -16144, 10, -4 }, { -23077, 10, -4 }, { -10815, 10, -4 }, { 22894, 10, -4 }, { 30203, 10, -4 }, { -29605, 10, -4 }, { 11429, 10, -4 }, { -37997, 10, -4 }, { -18284, 10, -4 }, { -37179, 10, -4 }, { -31586, 10, -4 }, { -46284, 10, -4 }, { -43534, 10, -4 }, { 51095, 10, -4 }, { -60108, 10, -4 }, { -57356, 10, -4 }, { -65645, 10, -4 }, { 61694, 10, -4 }, { 5008, 10, -3 }, { -32894, 10, -4 }, { 71273, 10, -4 }, { 59662, 10, -4 }, { 70257, 10, -4 }, { -2564, 10, -4 }, { 1699, 10, -4 }, { -16271, 10, -4 }, { -25795, 10, -4 }, { 8463, 10, -4 }, { 4838, 10, -4 }, { 26298, 10, -4 }, { -18004, 10, -4 }, { -20153, 10, -4 }, { 2003, 10, -3 }, { 18305, 10, -4 }, { -34291, 10, -4 }, { 9671, 10, -4 }, { 21806, 10, -4 }, { 9466, 10, -4 }, { -13468, 10, -4 }, { -47556, 10, -4 }, { 42728, 10, -4 }, { 39166, 10, -4 }, { -42093, 10, -4 }, { -37196, 10, -4 }, { -61668, 10, -4 }, { -76407, 10, -4 }, { 62602, 10, -4 }, { 41953, 10, -4 }, { -40373, 10, -4 }, { -29799, 10, -4 }, { -24644, 10, -4 }, { 79525, 10, -4 }, { 58852, 10, -4 } }, y { { 23991, 10, -4 }, { 23245, 10, -4 }, { -21373, 10, -4 }, { 21008, 10, -4 }, { -49151, 10, -4 }, { 16813, 10, -4 }, { 389, 10, -4 }, { -3079, 10, -3 }, { 2395, 10, -4 }, { 4466, 10, -4 }, { 14482, 10, -4 }, { 1147, 10, -3 }, { -10465, 10, -4 }, { 6356, 10, -4 }, { -18337, 10, -4 }, { -14379, 10, -4 }, { -18207, 10, -4 }, { 30149, 10, -4 }, { -31015, 10, -4 }, { -21865, 10, -4 }, { 8916, 10, -4 }, { -15989, 10, -4 }, { -42034, 10, -4 }, { 31894, 10, -4 }, { -4158, 10, -3 }, { -26479, 10, -4 }, { -39081, 10, -4 }, { 27033, 10, -4 }, { 3838, 10, -3 }, { 7722, 10, -4 }, { 28653, 10, -4 }, { 40004, 10, -4 }, { 35138, 10, -4 }, { -249, 10, -4 }, { 20938, 10, -4 }, { -61829, 10, -4 }, { 4994, 10, -4 }, { 26181, 10, -4 }, { 18209, 10, -4 }, { 10317, 10, -4 }, { 23254, 10, -4 }, { 19227, 10, -4 }, { 5006, 10, -4 }, { 16949, 10, -4 }, { 126, 10, -3 }, { -1662, 10, -3 }, { 37467, 10, -4 }, { 32768, 10, -4 }, { -32407, 10, -4 }, { -17399, 10, -4 }, { -629, 10, -3 }, { -47103, 10, -4 }, { -38672, 10, -4 }, { -48817, 10, -4 }, { -51198, 10, -4 }, { -24671, 10, -4 }, { -7373, 10, -4 }, { -26099, 10, -4 }, { 21961, 10, -4 }, { 42196, 10, -4 }, { 45048, 10, -4 }, { 36399, 10, -4 }, { -10562, 10, -4 }, { 27526, 10, -4 }, { -68621, 10, -4 }, { -66093, 10, -4 }, { -61322, 10, -4 }, { -1209, 10, -4 }, { 36452, 10, -4 } }, z { { -19795, 10, -4 }, { -27793, 10, -4 }, { 26566, 10, -4 }, { 14364, 10, -4 }, { -1527, 10, -3 }, { 1171, 10, -4 }, { 14646, 10, -4 }, { 2705, 10, -4 }, { 6701, 10, -4 }, { 10457, 10, -4 }, { -1389, 10, -4 }, { 14832, 10, -4 }, { 6141, 10, -4 }, { 20461, 10, -4 }, { 731, 10, -3 }, { 12331, 10, -4 }, { 674, 10, -4 }, { -1897, 10, -4 }, { -1365, 10, -4 }, { 251, 10, -2 }, { 11971, 10, -4 }, { -2912, 10, -4 }, { 1598, 10, -4 }, { -894, 10, -4 }, { -672, 10, -3 }, { -8273, 10, -4 }, { -10137, 10, -4 }, { -11006, 10, -4 }, { 10146, 10, -4 }, { -2113, 10, -4 }, { -10079, 10, -4 }, { 11072, 10, -4 }, { 961, 10, -4 }, { -644, 10, -3 }, { -6461, 10, -4 }, { -16939, 10, -4 }, { -15119, 10, -4 }, { -15136, 10, -4 }, { -19467, 10, -4 }, { -11282, 10, -4 }, { 53, 10, -4 }, { 22488, 10, -4 }, { 18153, 10, -4 }, { 22778, 10, -4 }, { 29933, 10, -4 }, { 4385, 10, -4 }, { 4533, 10, -4 }, { -1216, 10, -3 }, { 2488, 10, -3 }, { 33984, 10, -4 }, { -1605, 10, -4 }, { -7928, 10, -4 }, { 1741, 10, -4 }, { 9937, 10, -4 }, { -7922, 10, -4 }, { -10972, 10, -4 }, { 9106, 10, -4 }, { 34771, 10, -4 }, { -19656, 10, -4 }, { 18106, 10, -4 }, { 19669, 10, -4 }, { 1681, 10, -4 }, { -3126, 10, -4 }, { -3661, 10, -4 }, { -21164, 10, -4 }, { -7336, 10, -4 }, { -24128, 10, -4 }, { -18491, 10, -4 }, { -18573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039676EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1265438, 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 { 66157, 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 { "10190206 1 18336262452548796772", "10794284 68 18190762988482635627", "11410812 94 18338525261471879476", "11445158 3 17685197392475111583", "11621639 254 17828786245615984556", "11991303 11 18409166602089459053", "12788726 201 18337944718166426842", "13540713 4 17773586303910075936", "13540713 5 18188192257203577218", "13690498 29 18198628928336594607", "13692115 46 18200600314494566799", "13757389 114 18412552032941413701", "13911987 19 18340487747408242393", "14114211 80 18270409265420050889", "14294032 229 18339655511151463873", "14556957 393 17973456674094108756", "14790565 3 18269825425125263105", "14930077 153 18190471647459994812", "15198563 99 18196091264558815927", "15392192 104 18266467508568024169", "15444296 8 18056764462475327759", "15705408 1 16902135008436734351", "16090146 7 17915181208928313450", "18365409 1 18411418445190668341", "19319366 153 17626637455494549569", "21033650 10 18190175865994511786", "21365058 27 18270688559001527397", "21583282 1 17823146631348958254", "21772528 278 18341614772654142949", "27425 322 17749389204739361994", "3103668 31 18268423711071948391", "3388396 114 17397848137760707676", "3552219 110 15289335515522837816", "44426701 291 15122927643495243725", "563151 40 18410015425029204971", "6036956 94 17611486502896945372", "6058803 2 18189032288277118586", "6703917 75 18271818882761803225", "6898599 12 18410862091911465348", "9658208 31 18272920622738907280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75052, 10, -2 }, { 1672, 10, -2 }, { 774, 10, -2 }, { 208, 10, -2 }, { 1725, 10, -2 }, { 907, 10, -2 }, { -24, 10, -2 }, { -221, 10, -1 }, { 1188, 10, -2 }, { -1407, 10, -2 }, { 32, 10, -1 }, { 237, 10, -2 }, { 7, 10, -2 }, { -502, 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 { 1653548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 117, 70, 29, 91, 87, 7, 26, 165, 167, 138, 86, 161, 73, 159, 144, 71, 62, 134, 24, 125, 72, 103, 65, 152, 74, 112, 66, 98, 163, 61, 32, 146, 121, 80, 124, 120, 164, 11, 127, 90, 99, 53, 129, 140, 38, 43, 13, 96, 135, 105, 107, 56, 51, 12, 93, 69, 143, 35, 75, 40, 94, 168, 166, 147, 155, 132, 9, 100, 10, 37, 171, 21, 172, 110, 67, 84, 31, 79, 34, 49, 126, 27, 131, 102, 48, 116, 137, 158, 169, 41, 160, 149, 14, 76, 28, 106, 63, 104, 57, 118, 23, 92, 145, 97, 25, 113, 114, 5, 54, 156, 142, 20, 130, 153, 95, 8, 101, 59, 111, 58, 162, 83, 50, 52, 115, 123, 141, 82, 30, 122, 42, 139, 128, 157, 148, 78, 16, 4, 46, 17, 33, 170, 154, 77, 36, 60, 39, 15, 108, 88, 55, 173, 151, 89, 45, 119, 3, 68, 136, 22, 47, 133, 150, 19, 6, 18, 109, 64, 2, 44, 81, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 -0.16", "14 0.3", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.19", "20 0.28", "21 0.69", "22 -0.15", "23 0.26", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.12", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "5 -0.36", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.4", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 0.05", "9 -0.55" } }, { 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 { 82, 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 { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 9 donor", "4 6 10 11 12 rings", "5 8 13 15 17 19 rings", "6 17 19 22 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }