PC-Compounds ::= { { id { id cid 70580232 }, 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 { cl, f, f, f, o, o, o, o, o, o, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 30 }, aid2 { 27, 31, 31, 31, 17, 22, 19, 24, 15, 22, 11, 11, 20, 13, 14, 32, 33, 15, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 20, 21, 22, 21, 23, 25, 43, 25, 44, 27, 28, 45, 29, 30, 31, 29, 30, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, 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 { { 449, 10, -3 }, { 39982, 10, -4 }, { 46146, 10, -4 }, { 45372, 10, -4 }, { -9051, 10, -4 }, { -15497, 10, -4 }, { 17626, 10, -4 }, { -30008, 10, -4 }, { -48283, 10, -4 }, { -56864, 10, -4 }, { -48886, 10, -4 }, { 34813, 10, -4 }, { 19735, 10, -4 }, { 42647, 10, -4 }, { 11898, 10, -4 }, { 57628, 10, -4 }, { -3153, 10, -4 }, { -27583, 10, -4 }, { -23596, 10, -4 }, { -40213, 10, -4 }, { -19275, 10, -4 }, { -22647, 10, -4 }, { -36227, 10, -4 }, { -2188, 10, -4 }, { -44534, 10, -4 }, { 24451, 10, -4 }, { 8035, 10, -4 }, { 908, 10, -4 }, { 21355, 10, -4 }, { 14228, 10, -4 }, { 3869, 10, -3 }, { 38065, 10, -4 }, { 37224, 10, -4 }, { 16377, 10, -4 }, { 17245, 10, -4 }, { 40435, 10, -4 }, { 3951, 10, -3 }, { 60197, 10, -4 }, { 6304, 10, -3 }, { 61131, 10, -4 }, { -5336, 10, -4 }, { -6942, 10, -4 }, { -9573, 10, -4 }, { -39645, 10, -4 }, { -54352, 10, -4 }, { -6926, 10, -4 }, { 29372, 10, -4 }, { 16427, 10, -4 } }, y { { 28697, 10, -4 }, { 27058, 10, -4 }, { 37839, 10, -4 }, { 16166, 10, -4 }, { -19077, 10, -4 }, { 29234, 10, -4 }, { -20147, 10, -4 }, { -28089, 10, -4 }, { -16256, 10, -4 }, { -17254, 10, -4 }, { -12304, 10, -4 }, { -41731, 10, -4 }, { -43864, 10, -4 }, { -54861, 10, -4 }, { -30907, 10, -4 }, { -52439, 10, -4 }, { -31862, 10, -4 }, { -4609, 10, -4 }, { 19043, 10, -4 }, { -1837, 10, -4 }, { 5832, 10, -4 }, { -1854, 10, -3 }, { 21815, 10, -4 }, { 28737, 10, -4 }, { 11374, 10, -4 }, { 27762, 10, -4 }, { 28454, 10, -4 }, { 28531, 10, -4 }, { 27967, 10, -4 }, { 28047, 10, -4 }, { 27219, 10, -4 }, { -35154, 10, -4 }, { -36515, 10, -4 }, { -503, 10, -2 }, { -48745, 10, -4 }, { -60063, 10, -4 }, { -61444, 10, -4 }, { -47524, 10, -4 }, { -6194, 10, -3 }, { -46127, 10, -4 }, { -36073, 10, -4 }, { -38436, 10, -4 }, { 3693, 10, -4 }, { 32087, 10, -4 }, { 13693, 10, -4 }, { 28854, 10, -4 }, { 27738, 10, -4 }, { 27914, 10, -4 } }, z { { 30957, 10, -4 }, { -21627, 10, -4 }, { -3778, 10, -4 }, { -3596, 10, -4 }, { 1769, 10, -4 }, { 8385, 10, -4 }, { -279, 10, -4 }, { 4865, 10, -4 }, { -1981, 10, -3 }, { 371, 10, -4 }, { -7931, 10, -4 }, { 1336, 10, -4 }, { 2228, 10, -4 }, { 1954, 10, -4 }, { 1456, 10, -4 }, { 97, 10, -3 }, { 2943, 10, -4 }, { 1507, 10, -4 }, { 4408, 10, -4 }, { -3726, 10, -4 }, { 5572, 10, -4 }, { 2924, 10, -4 }, { -823, 10, -4 }, { 459, 10, -3 }, { -4892, 10, -4 }, { -3637, 10, -4 }, { 14076, 10, -4 }, { -901, 10, -3 }, { 9963, 10, -4 }, { -13123, 10, -4 }, { -804, 10, -3 }, { 9498, 10, -4 }, { -8015, 10, -4 }, { -5978, 10, -4 }, { 11715, 10, -4 }, { 11345, 10, -4 }, { -623, 10, -3 }, { -8468, 10, -4 }, { 1435, 10, -4 }, { 9199, 10, -4 }, { 12815, 10, -4 }, { -4955, 10, -4 }, { 9983, 10, -4 }, { -1754, 10, -4 }, { -895, 10, -3 }, { -16536, 10, -4 }, { 17311, 10, -4 }, { -23762, 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 "0434F80800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779831, 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 { 45756, 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 { "10087517 78 17834110845464390090", "1100329 8 18123473770194888129", "13402501 40 17910685580728380581", "14114211 68 18116453598461779151", "14117953 113 17401488147975656636", "14251757 5 17615140209799719436", "14725015 67 17765153165119476966", "15320294 125 17754424041041282624", "15876981 60 18049163271967494591", "15961568 22 17835240039378929950", "16719943 64 18121217851407150712", "17627616 140 18408612461261979758", "21344244 246 18337660963210577807", "21781051 124 17610056042806469947", "21796203 349 17473307234058190264", "23559900 14 18268694044644562659", "3298306 158 18268143352469762367", "340366 18 17465093135170325573", "373842 8 18338231558301179546", "4280585 95 17976251340604850290", "45266715 3 17696449047022633724", "469060 322 17402347974721367761", "5085150 59 18266164218702635360", "5265222 85 17975144441137960037", "59755656 215 18339357595762740933", "6608658 132 17688308984559679150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57782, 10, -2 }, { 1063, 10, -2 }, { 852, 10, -2 }, { 148, 10, -2 }, { 1279, 10, -2 }, { 344, 10, -2 }, { 57, 10, -2 }, { -1534, 10, -2 }, { -177, 10, -2 }, { 801, 10, -2 }, { -87, 10, -2 }, { -36, 10, -2 }, { 188, 10, -2 }, { -277, 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 { 1214484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 109, 66, 73, 71, 149, 115, 150, 139, 104, 132, 19, 105, 111, 106, 65, 126, 50, 151, 86, 125, 89, 146, 148, 14, 141, 21, 140, 112, 90, 61, 133, 87, 103, 77, 49, 35, 5, 18, 4, 62, 154, 78, 127, 144, 12, 26, 85, 45, 64, 81, 20, 51, 92, 147, 98, 68, 80, 100, 2, 117, 70, 30, 10, 46, 7, 121, 124, 25, 145, 32, 128, 110, 6, 63, 13, 93, 123, 143, 41, 59, 91, 57, 52, 84, 101, 31, 36, 82, 37, 33, 118, 29, 60, 88, 102, 99, 74, 34, 22, 113, 94, 134, 76, 114, 16, 9, 24, 48, 152, 119, 107, 27, 15, 130, 44, 40, 8, 17, 116, 72, 3, 53, 120, 28, 122, 69, 47, 58, 83, 75, 39, 137, 108, 138, 131, 38, 153, 142, 56, 54, 23, 11, 43, 135, 55, 96, 67, 129, 79, 136, 97, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.52", "11 0.91", "13 0.06", "15 0.45", "17 0.34", "18 0.09", "19 0.08", "2 -0.34", "20 0.13", "21 -0.15", "22 0.63", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.14", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "4 -0.34", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.43", "6 -0.17", "7 -0.57", "8 -0.57", "9 -0.52" } }, { 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 { 11, 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 { "9", "1 10 acceptor", "1 16 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 18 19 20 21 23 25 rings", "6 24 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 3 } } }