PC-Compounds ::= { { id { id cid 53058359 }, 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 }, element { s, o, o, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 25, 15, 19, 7, 15, 37, 11, 14, 19, 12, 22, 8, 10, 32, 9, 33, 34, 20, 35, 36, 21, 12, 17, 16, 15, 16, 18, 23, 38, 39, 40, 18, 41, 42, 22, 43, 44, 45, 24, 46, 26, 27, 28, 25, 47, 48, 49, 50, 51, 29, 52, 30, 53, 31, 54, 31, 55, 56 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 32, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 6045, 10, -3 }, { 23999, 10, -4 }, { -57071, 10, -4 }, { 28523, 10, -4 }, { -35618, 10, -4 }, { -26479, 10, -4 }, { 42811, 10, -4 }, { 46566, 10, -4 }, { 61533, 10, -4 }, { 50009, 10, -4 }, { -21648, 10, -4 }, { -17451, 10, -4 }, { 5751, 10, -4 }, { -40288, 10, -4 }, { 19926, 10, -4 }, { -3745, 10, -4 }, { -12001, 10, -4 }, { 1616, 10, -4 }, { -44867, 10, -4 }, { 64937, 10, -4 }, { 49419, 10, -4 }, { -39166, 10, -4 }, { -39284, 10, -4 }, { 57648, 10, -4 }, { 64213, 10, -4 }, { -4894, 10, -3 }, { -31458, 10, -4 }, { -46181, 10, -4 }, { -30528, 10, -4 }, { -45251, 10, -4 }, { -37425, 10, -4 }, { 45826, 10, -4 }, { 43588, 10, -4 }, { 40872, 10, -4 }, { 64508, 10, -4 }, { 67495, 10, -4 }, { 24615, 10, -4 }, { -34977, 10, -4 }, { -50833, 10, -4 }, { -61, 10, -3 }, { -14529, 10, -4 }, { 8645, 10, -4 }, { 59502, 10, -4 }, { 75652, 10, -4 }, { 62383, 10, -4 }, { 43386, 10, -4 }, { 58696, 10, -4 }, { 71039, 10, -4 }, { -55334, 10, -4 }, { -55116, 10, -4 }, { -43641, 10, -4 }, { -26183, 10, -4 }, { -52395, 10, -4 }, { -24475, 10, -4 }, { -50637, 10, -4 }, { -36714, 10, -4 } }, y { { 4458, 10, -4 }, { -26898, 10, -4 }, { -12904, 10, -4 }, { -4311, 10, -4 }, { -4078, 10, -4 }, { -29106, 10, -4 }, { -5652, 10, -4 }, { -8093, 10, -4 }, { -1081, 10, -3 }, { 6418, 10, -4 }, { -655, 10, -3 }, { -19054, 10, -4 }, { -12191, 10, -4 }, { 8836, 10, -4 }, { -15158, 10, -4 }, { -21775, 10, -4 }, { 3047, 10, -4 }, { 22, 10, -3 }, { -13842, 10, -4 }, { -13486, 10, -4 }, { 19518, 10, -4 }, { -2688, 10, -3 }, { 19522, 10, -4 }, { 28059, 10, -4 }, { 21162, 10, -4 }, { -37618, 10, -4 }, { 30838, 10, -4 }, { 18131, 10, -4 }, { 40766, 10, -4 }, { 28056, 10, -4 }, { 39375, 10, -4 }, { -14597, 10, -4 }, { 496, 10, -4 }, { -16678, 10, -4 }, { -19467, 10, -4 }, { -2269, 10, -4 }, { 4959, 10, -4 }, { 11429, 10, -4 }, { 8048, 10, -4 }, { -31508, 10, -4 }, { 12697, 10, -4 }, { 7862, 10, -4 }, { -22212, 10, -4 }, { -15429, 10, -4 }, { -488, 10, -3 }, { 22881, 10, -4 }, { 38719, 10, -4 }, { 25134, 10, -4 }, { -33996, 10, -4 }, { -40262, 10, -4 }, { -46554, 10, -4 }, { 32215, 10, -4 }, { 9441, 10, -4 }, { 49602, 10, -4 }, { 26985, 10, -4 }, { 47111, 10, -4 } }, z { { 18177, 10, -4 }, { 3436, 10, -4 }, { 4694, 10, -4 }, { 786, 10, -4 }, { 7739, 10, -4 }, { -1748, 10, -4 }, { -925, 10, -4 }, { -15654, 10, -4 }, { -17493, 10, -4 }, { 4746, 10, -4 }, { 6636, 10, -4 }, { 1903, 10, -4 }, { 4177, 10, -4 }, { 12633, 10, -4 }, { 2884, 10, -4 }, { 712, 10, -4 }, { 10105, 10, -4 }, { 8874, 10, -4 }, { 4201, 10, -4 }, { -32073, 10, -4 }, { 525, 10, -4 }, { -756, 10, -4 }, { 2134, 10, -4 }, { 8421, 10, -4 }, { 18375, 10, -4 }, { -4651, 10, -4 }, { 4422, 10, -4 }, { -991, 10, -3 }, { -5332, 10, -4 }, { -19665, 10, -4 }, { -17376, 10, -4 }, { 4692, 10, -4 }, { -2181, 10, -3 }, { -19451, 10, -4 }, { -11462, 10, -4 }, { -14115, 10, -4 }, { -557, 10, -4 }, { 2187, 10, -3 }, { 1558, 10, -3 }, { -3021, 10, -4 }, { 14272, 10, -4 }, { 12069, 10, -4 }, { -35832, 10, -4 }, { -3317, 10, -3 }, { -38338, 10, -4 }, { -7811, 10, -4 }, { 6879, 10, -4 }, { 25755, 10, -4 }, { -12748, 10, -4 }, { 3976, 10, -4 }, { -8068, 10, -4 }, { 13819, 10, -4 }, { -11857, 10, -4 }, { -3531, 10, -4 }, { -29035, 10, -4 }, { -24966, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03299B3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741817, 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 { 45701, 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 { "10670039 82 18261406524361819302", "10864689 126 18048030775344423340", "11621639 148 18333734633580754561", "12422481 6 17313378968768256276", "13690498 29 18341061782329220551", "14790565 3 17838625461714374609", "15419008 145 18262498387323397592", "15463212 79 18114460055559207603", "16087824 20 18409164387120665151", "20691028 202 18199472060898958657", "21033648 144 18343582915051352140", "21033650 10 18261127248482340266", "21049683 271 17980479285078497835", "21859007 373 18338228264187474196", "22393880 68 18341056237747558270", "22956985 138 16817435792623181491", "23559900 14 17988651731807055246", "23569914 2 17767637855683530464", "249057 25 17240757411269898794", "255183 451 17909266129241524639", "27425 322 17768813062057225181", "2747138 104 18116167721265201947", "2838139 119 18191575372260536676", "32027 91 18057611954371330542", "34797466 226 17917437557333780426", "4015057 19 17060331908063884738", "44249763 50 18340193159357734884", "497634 4 17845948398043434323", "550186 72 18337949103644644385", "6086070 43 18269839723255747882", "6371009 1 18115863164901997116", "6697151 62 17345192187284028094", "7237137 82 18412543228268648907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61513, 10, -2 }, { 1785, 10, -2 }, { 485, 10, -2 }, { 187, 10, -2 }, { 2146, 10, -2 }, { 227, 10, -2 }, { -132, 10, -2 }, { 453, 10, -2 }, { -29, 10, -1 }, { -727, 10, -2 }, { -138, 10, -2 }, { 323, 10, -2 }, { 48, 10, -2 }, { 476, 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 { 1314252, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 130, 66, 141, 109, 21, 162, 78, 31, 70, 185, 142, 92, 125, 103, 119, 6, 96, 71, 182, 126, 120, 183, 99, 169, 153, 106, 148, 134, 163, 68, 161, 54, 159, 173, 47, 179, 28, 50, 147, 65, 110, 76, 187, 112, 116, 22, 13, 146, 40, 60, 90, 12, 133, 52, 82, 61, 42, 158, 35, 27, 177, 113, 79, 91, 45, 144, 166, 128, 51, 178, 175, 105, 43, 145, 157, 160, 108, 104, 95, 49, 59, 55, 39, 84, 151, 186, 75, 150, 87, 29, 89, 86, 72, 152, 131, 107, 14, 180, 176, 34, 48, 73, 98, 74, 56, 143, 139, 58, 167, 121, 122, 88, 171, 41, 19, 67, 111, 132, 156, 7, 30, 154, 165, 11, 101, 38, 181, 37, 23, 83, 69, 16, 10, 17, 149, 168, 85, 80, 102, 32, 129, 81, 100, 115, 172, 184, 127, 94, 36, 155, 25, 24, 118, 64, 26, 124, 123, 138, 97, 18, 170, 3, 57, 164, 2, 44, 53, 8, 33, 4, 63, 93, 20, 140, 62, 5, 174, 137, 77, 9, 136, 117, 15, 135, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 -0.14", "11 0.12", "12 0.18", "13 0.09", "14 0.44", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "21 -0.15", "22 0.39", "23 -0.14", "24 -0.15", "25 -0.11", "26 0.06", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "37 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.63", "7 0.48" } }, { 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 { 8, 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 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "5 1 10 21 24 25 rings", "6 11 12 13 16 17 18 rings", "6 23 27 28 29 30 31 rings", "6 5 6 11 12 19 22 rings" } } }, count { heavy-atom 31, 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 } } }