PC-Compounds ::= { { id { id cid 53454590 }, 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 }, element { o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 12, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 11, 13, 15, 22, 29, 28, 28, 11, 14, 15, 13, 15, 31, 12, 16, 32, 11, 12, 13, 30, 19, 17, 18, 23, 24, 20, 33, 21, 34, 35, 36, 22, 37, 22, 38, 25, 39, 26, 40, 27, 41, 27, 42, 28, 43, 44, 45 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 30, 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 }, conformers { { x { { -15768, 10, -4 }, { -5111, 10, -4 }, { -24979, 10, -4 }, { -42581, 10, -4 }, { 56482, 10, -4 }, { 60029, 10, -4 }, { -20353, 10, -4 }, { -16497, 10, -4 }, { 11922, 10, -4 }, { -6729, 10, -4 }, { -14666, 10, -4 }, { 7731, 10, -4 }, { -9414, 10, -4 }, { -26107, 10, -4 }, { -21103, 10, -4 }, { 22243, 10, -4 }, { -18136, 10, -4 }, { -39614, 10, -4 }, { 15848, 10, -4 }, { -23672, 10, -4 }, { -4515, 10, -3 }, { -3718, 10, -3 }, { 29289, 10, -4 }, { 2549, 10, -3 }, { 39584, 10, -4 }, { 35785, 10, -4 }, { 42831, 10, -4 }, { 53685, 10, -4 }, { -33858, 10, -4 }, { -9336, 10, -4 }, { -17787, 10, -4 }, { 6669, 10, -4 }, { -758, 10, -3 }, { -45974, 10, -4 }, { 26469, 10, -4 }, { 12075, 10, -4 }, { -16911, 10, -4 }, { -55682, 10, -4 }, { 26848, 10, -4 }, { 1999, 10, -3 }, { 44892, 10, -4 }, { 38035, 10, -4 }, { -29997, 10, -4 }, { -25847, 10, -4 }, { -39811, 10, -4 } }, y { { 9981, 10, -4 }, { 48014, 10, -4 }, { 12706, 10, -4 }, { -41342, 10, -4 }, { -28133, 10, -4 }, { -23488, 10, -4 }, { 10027, 10, -4 }, { 30403, 10, -4 }, { 16546, 10, -4 }, { 27839, 10, -4 }, { 15098, 10, -4 }, { 24142, 10, -4 }, { 36512, 10, -4 }, { -3261, 10, -4 }, { 17271, 10, -4 }, { 712, 10, -3 }, { -1421, 10, -3 }, { -5111, 10, -4 }, { 28197, 10, -4 }, { -27006, 10, -4 }, { -17907, 10, -4 }, { -28855, 10, -4 }, { 4907, 10, -4 }, { -73, 10, -4 }, { -4498, 10, -4 }, { -9478, 10, -4 }, { -11692, 10, -4 }, { -21627, 10, -4 }, { -52082, 10, -4 }, { 33974, 10, -4 }, { 3591, 10, -3 }, { 17515, 10, -4 }, { -1292, 10, -3 }, { 3329, 10, -4 }, { 26008, 10, -4 }, { 34195, 10, -4 }, { -3506, 10, -3 }, { -19284, 10, -4 }, { 10457, 10, -4 }, { 1123, 10, -4 }, { -6003, 10, -4 }, { -14985, 10, -4 }, { -50979, 10, -4 }, { -53316, 10, -4 }, { -6127, 10, -3 } }, z { { -22107, 10, -4 }, { 3206, 10, -4 }, { 23876, 10, -4 }, { -641, 10, -4 }, { -8303, 10, -4 }, { 13506, 10, -4 }, { 935, 10, -4 }, { 12516, 10, -4 }, { 1097, 10, -4 }, { -9526, 10, -4 }, { -10922, 10, -4 }, { -9469, 10, -4 }, { 2381, 10, -4 }, { 528, 10, -4 }, { 13077, 10, -4 }, { 1437, 10, -4 }, { -2817, 10, -4 }, { 3479, 10, -4 }, { -19362, 10, -4 }, { -3211, 10, -4 }, { 3085, 10, -4 }, { -26, 10, -3 }, { 13271, 10, -4 }, { -10065, 10, -4 }, { 13601, 10, -4 }, { -9732, 10, -4 }, { 2101, 10, -4 }, { 2453, 10, -4 }, { -4133, 10, -4 }, { -18268, 10, -4 }, { 20961, 10, -4 }, { 9718, 10, -4 }, { -5071, 10, -4 }, { 6024, 10, -4 }, { -19516, 10, -4 }, { -27588, 10, -4 }, { -5867, 10, -4 }, { 5376, 10, -4 }, { 22294, 10, -4 }, { -19358, 10, -4 }, { 22962, 10, -4 }, { -18825, 10, -4 }, { -14323, 10, -4 }, { 3233, 10, -4 }, { -3949, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FA6FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1157705, 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 { 7111, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10483366 6 18117257183260128277", "10928967 22 18260835856431983394", "11014199 57 18410859888588220778", "11069576 57 17904478858911506311", "11315621 246 18191315867070362902", "11552529 35 18337950074528448616", "12107183 9 18340783628026270379", "12633257 1 17987811695774201288", "12969540 37 17905603655180220445", "13944108 23 9940208027583636858", "14114206 34 16515966956795543988", "14117953 113 18338238150927961391", "14844126 61 18263081011550901496", "14856354 85 18127974101742510908", "14863182 85 17688869057180112360", "14866123 147 18268432343823785891", "15230672 131 17473271973010712166", "15927050 60 17405424400083272405", "17492 89 18121501525312996423", "19319366 153 16972238250451898559", "20775530 9 18267303312232228238", "21421861 104 17765165247342067577", "3027735 51 18051957139993523573", "345986 75 17770520912683624995", "397830 11 18268126701789392058", "4017518 198 17833551189169766047", "463206 1 18261110811352998091", "484985 159 18191015712309943719", "508706 21 18127415544897367078", "56633871 153 18412553123821285651", "602551 16 18195526996435562378", "613672 6 18195221486078461094", "6433294 58 17474110281332011651", "7970288 3 18409165540996049954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54665, 10, -2 }, { 1032, 10, -2 }, { 608, 10, -2 }, { 154, 10, -2 }, { 906, 10, -2 }, { 91, 10, -2 }, { -7, 10, -2 }, { 1589, 10, -2 }, { -182, 10, -2 }, { -388, 10, -2 }, { 52, 10, -2 }, { 43, 10, -2 }, { -95, 10, -2 }, { -145, 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 { 1189994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 30, 101, 25, 33, 109, 126, 67, 87, 21, 152, 40, 122, 27, 85, 69, 113, 144, 138, 124, 110, 114, 134, 15, 42, 37, 117, 43, 155, 121, 129, 157, 75, 149, 98, 127, 48, 148, 106, 26, 20, 76, 74, 13, 131, 111, 153, 108, 29, 104, 92, 158, 61, 88, 52, 89, 130, 62, 93, 150, 107, 23, 137, 154, 5, 59, 90, 145, 135, 60, 103, 100, 141, 58, 123, 22, 4, 46, 160, 41, 96, 54, 80, 35, 72, 65, 18, 143, 10, 68, 66, 44, 159, 86, 82, 156, 47, 139, 132, 55, 119, 133, 116, 73, 45, 142, 118, 28, 38, 49, 125, 64, 140, 12, 39, 120, 81, 32, 146, 56, 128, 57, 2, 151, 102, 94, 136, 24, 147, 112, 11, 71, 95, 78, 63, 19, 36, 51, 105, 83, 50, 53, 17, 14, 79, 97, 91, 84, 16, 34, 9, 99, 3, 70, 115, 77, 31, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 0.26", "11 0.57", "12 -0.04", "13 0.57", "14 0.12", "15 0.69", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.18", "28 0.98", "29 0.28", "3 -0.57", "31 0.37", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.9", "6 -0.9", "7 -0.24", "8 -0.49", "9 -0.6" } }, { 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 { 66, 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 { "14", "1 1 acceptor", "1 10 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 5 6 28 anion", "6 14 17 18 20 21 22 rings", "6 16 23 24 25 26 27 rings", "6 7 8 10 11 13 15 rings" } } }, count { heavy-atom 29, 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 41 } } }