PC-Compounds ::= { { id { id cid 184689 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 11, 11, 18, 36, 18, 6, 7, 8, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 12, 13, 14, 15, 18, 16, 32, 17, 33, 17, 34, 35 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 19, 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 }, conformers { { x { { 566, 10, -3 }, { -137, 10, -3 }, { -22893, 10, -4 }, { -10309, 10, -4 }, { 43375, 10, -4 }, { 2826, 10, -3 }, { 48264, 10, -4 }, { 47668, 10, -4 }, { 19193, 10, -4 }, { 45348, 10, -4 }, { -391, 10, -3 }, { -17373, 10, -4 }, { -24271, 10, -4 }, { -23178, 10, -4 }, { -37092, 10, -4 }, { -35997, 10, -4 }, { -42954, 10, -4 }, { -18422, 10, -4 }, { 48492, 10, -4 }, { 25904, 10, -4 }, { 25595, 10, -4 }, { 59122, 10, -4 }, { 43873, 10, -4 }, { 58592, 10, -4 }, { 43809, 10, -4 }, { 44151, 10, -4 }, { 21142, 10, -4 }, { 20762, 10, -4 }, { 50061, 10, -4 }, { 34609, 10, -4 }, { 49286, 10, -4 }, { -17848, 10, -4 }, { -42833, 10, -4 }, { -40566, 10, -4 }, { -52949, 10, -4 }, { -18905, 10, -4 } }, y { { 5894, 10, -4 }, { 5933, 10, -4 }, { -27869, 10, -4 }, { -20977, 10, -4 }, { 5299, 10, -4 }, { 5406, 10, -4 }, { -7123, 10, -4 }, { 17993, 10, -4 }, { 5549, 10, -4 }, { -20248, 10, -4 }, { 6063, 10, -4 }, { 6423, 10, -4 }, { -5315, 10, -4 }, { 18818, 10, -4 }, { -4654, 10, -4 }, { 19478, 10, -4 }, { 7743, 10, -4 }, { -18412, 10, -4 }, { 5398, 10, -4 }, { 14203, 10, -4 }, { -3136, 10, -4 }, { -6359, 10, -4 }, { -7419, 10, -4 }, { 18575, 10, -4 }, { 18226, 10, -4 }, { 26959, 10, -4 }, { 14401, 10, -4 }, { -3464, 10, -4 }, { -28549, 10, -4 }, { -22287, 10, -4 }, { -20143, 10, -4 }, { 28026, 10, -4 }, { -13605, 10, -4 }, { 29129, 10, -4 }, { 8262, 10, -4 }, { -36652, 10, -4 } }, z { { 1542, 10, -4 }, { -20288, 10, -4 }, { 6455, 10, -4 }, { -11175, 10, -4 }, { 6452, 10, -4 }, { 941, 10, -3 }, { -1227, 10, -4 }, { -98, 10, -3 }, { -2845, 10, -4 }, { 5902, 10, -4 }, { -8287, 10, -4 }, { -2554, 10, -4 }, { 321, 10, -4 }, { -25, 10, -4 }, { 5777, 10, -4 }, { 5432, 10, -4 }, { 8332, 10, -4 }, { -224, 10, -3 }, { 16174, 10, -4 }, { 15558, 10, -4 }, { 15756, 10, -4 }, { -2637, 10, -4 }, { -11267, 10, -4 }, { -1564, 10, -4 }, { -11221, 10, -4 }, { 4229, 10, -4 }, { -8986, 10, -4 }, { -8865, 10, -4 }, { 542, 10, -4 }, { 6328, 10, -4 }, { 16113, 10, -4 }, { -2248, 10, -4 }, { 8024, 10, -4 }, { 7415, 10, -4 }, { 1255, 10, -3 }, { 4665, 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 "0002D17100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 470452, 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 { 3558, 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 { "10366900 7 18059849627356479840", "10616163 171 18339361971933650990", "11370993 144 18411981338897966624", "11405975 8 18412539908396053504", "11552529 35 18128814325340065050", "12107183 9 17978792307655228608", "12119455 92 16773794775228906053", "12251169 10 18408887360169032413", "12633257 1 18201725037226707528", "128620 24 14634869734767039016", "13004483 165 17127585911699293591", "13167823 11 18335701633289238858", "13533116 47 18341885320584965023", "13551218 46 18336547127286997499", "13583140 156 17846209029470212112", "13760787 19 18341614845689315020", "14289901 80 18339077211359576736", "14341114 176 18411989065676306304", "14420673 8 18194125118873518178", "15042514 8 18337678632843456211", "15295992 7 17489581285764666424", "17804303 29 18411141341778371353", "17834074 16 18409728448415821698", "1813 80 16950287299614305900", "19050596 39 18336540608101323640", "200 152 13767924620011938968", "20281475 54 18334008428363791500", "21065198 57 18413106173795474624", "21403212 168 18193833739638315617", "23402539 116 18201712982002756333", "23503953 91 18411124836873206984", "23559900 14 18128841697488305892", "4214541 1 18411699876901187840", "5104073 3 18411695509167076072", "5706482 22 18413390921795389699", "58051976 100 18409451397181352086", "58807428 26 18264785276692297411", "5924683 9 18059562650511183287", "7097593 13 18337670922881281092", "77779 3 18410856568773316128", "90127 26 17489307538141301464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 1037, 10, -2 }, { 24, 10, -1 }, { 107, 10, -2 }, { 1047, 10, -2 }, { 124, 10, -2 }, { 32, 10, -2 }, { -103, 10, -2 }, { -297, 10, -2 }, { -58, 10, -2 }, { -14, 10, -2 }, { -1, 10, -1 }, { -1, 10, -2 }, { -39, 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 { 708497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2011, 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 { 1, 238, 88, 69, 125, 246, 175, 119, 105, 70, 136, 161, 117, 60, 221, 107, 143, 24, 239, 27, 244, 216, 150, 209, 187, 280, 118, 277, 195, 115, 202, 205, 227, 140, 181, 46, 106, 52, 147, 282, 64, 67, 180, 206, 203, 232, 139, 80, 50, 137, 86, 171, 225, 62, 6, 122, 71, 3, 262, 256, 99, 79, 59, 212, 273, 94, 83, 12, 158, 15, 32, 222, 243, 87, 30, 121, 51, 36, 23, 174, 234, 188, 10, 178, 191, 218, 134, 177, 114, 56, 8, 210, 208, 41, 151, 192, 213, 197, 20, 48, 172, 77, 226, 73, 21, 31, 55, 163, 84, 75, 249, 233, 255, 93, 268, 252, 14, 261, 13, 224, 166, 34, 92, 135, 266, 236, 112, 25, 231, 168, 240, 219, 97, 5, 169, 267, 109, 258, 17, 132, 54, 22, 74, 85, 131, 33, 167, 91, 170, 113, 61, 37, 110, 124, 29, 271, 164, 57, 108, 154, 229, 81, 194, 89, 38, 133, 96, 9, 155, 211, 130, 116, 156, 142, 35, 95, 253, 101, 145, 214, 100, 159, 53, 19, 274, 72, 146, 78, 228, 193, 182, 215, 160, 103, 230, 28, 42, 254, 223, 2, 127, 259, 76, 141, 26, 18, 11, 123, 98, 90, 173, 126, 39, 257, 144, 63, 129, 152, 189, 199, 248, 45, 276, 43, 250, 153, 272, 111, 44, 176, 49, 40, 207, 4, 278, 196, 16, 7, 128, 184, 247, 220, 235, 263, 68, 269, 245, 138, 165, 58, 241, 82, 198, 200, 47, 281, 149, 104, 279, 283, 264, 179, 148, 120, 237, 270, 204, 242, 66, 162, 183, 185, 102, 186, 157, 251, 265, 275, 65, 190, 217, 201, 260 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "11 0.63", "12 0.09", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "2 -0.57", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.57", "9 0.28" } }, { 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 { 7, 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 3 4 18 anion", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 1 } } }