PC-Compounds ::= { { id { id cid 65289495 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 14, 38, 14, 9, 12, 33, 13, 16, 7, 8, 10, 21, 9, 22, 23, 11, 24, 25, 26, 27, 28, 29, 30, 14, 31, 32, 13, 34, 35, 16, 17, 18, 19, 36, 20, 37, 20, 39, 40 }, order { single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 21, 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 }, conformers { { x { { -30159, 10, -4 }, { 57579, 10, -4 }, { 68243, 10, -4 }, { 2359, 10, -4 }, { -265, 10, -2 }, { 30779, 10, -4 }, { 26981, 10, -4 }, { 44516, 10, -4 }, { 13459, 10, -4 }, { 31075, 10, -4 }, { 44246, 10, -4 }, { -10406, 10, -4 }, { -22027, 10, -4 }, { 57954, 10, -4 }, { -40769, 10, -4 }, { -37251, 10, -4 }, { -51436, 10, -4 }, { -44689, 10, -4 }, { -58634, 10, -4 }, { -55321, 10, -4 }, { 23232, 10, -4 }, { 27025, 10, -4 }, { 34747, 10, -4 }, { 48124, 10, -4 }, { 51895, 10, -4 }, { 13383, 10, -4 }, { 12365, 10, -4 }, { 37989, 10, -4 }, { 34271, 10, -4 }, { 21162, 10, -4 }, { 37488, 10, -4 }, { 40792, 10, -4 }, { 2729, 10, -4 }, { -11586, 10, -4 }, { -10733, 10, -4 }, { -54079, 10, -4 }, { -42187, 10, -4 }, { 66448, 10, -4 }, { -66928, 10, -4 }, { -61033, 10, -4 } }, y { { 14022, 10, -4 }, { -30193, 10, -4 }, { -12101, 10, -4 }, { 13109, 10, -4 }, { 1038, 10, -4 }, { 10214, 10, -4 }, { 14711, 10, -4 }, { 315, 10, -3 }, { 21793, 10, -4 }, { 22025, 10, -4 }, { -11098, 10, -4 }, { 19792, 10, -4 }, { 11035, 10, -4 }, { -17484, 10, -4 }, { 835, 10, -4 }, { -4913, 10, -4 }, { -4071, 10, -4 }, { -1596, 10, -3 }, { -15012, 10, -4 }, { -20895, 10, -4 }, { 3129, 10, -4 }, { 6028, 10, -4 }, { 21492, 10, -4 }, { 2602, 10, -4 }, { 9183, 10, -4 }, { 30953, 10, -4 }, { 24869, 10, -4 }, { 29807, 10, -4 }, { 18781, 10, -4 }, { 26504, 10, -4 }, { -17288, 10, -4 }, { -11063, 10, -4 }, { 4571, 10, -4 }, { 22388, 10, -4 }, { 292, 10, -2 }, { 472, 10, -4 }, { -20633, 10, -4 }, { -34383, 10, -4 }, { -18964, 10, -4 }, { -29398, 10, -4 } }, z { { 10106, 10, -4 }, { -4349, 10, -4 }, { 4287, 10, -4 }, { -6396, 10, -4 }, { -11877, 10, -4 }, { 5532, 10, -4 }, { -8756, 10, -4 }, { 5818, 10, -4 }, { -10116, 10, -4 }, { 15306, 10, -4 }, { 238, 10, -4 }, { -851, 10, -3 }, { -464, 10, -3 }, { 445, 10, -4 }, { 6813, 10, -4 }, { -5438, 10, -4 }, { 14514, 10, -4 }, { -10121, 10, -4 }, { 9649, 10, -4 }, { -2506, 10, -4 }, { 9176, 10, -4 }, { -15455, 10, -4 }, { -12532, 10, -4 }, { 16177, 10, -4 }, { 37, 10, -3 }, { -411, 10, -3 }, { -20595, 10, -4 }, { 11902, 10, -4 }, { 2527, 10, -3 }, { 16474, 10, -4 }, { 6238, 10, -4 }, { -10145, 10, -4 }, { -11965, 10, -4 }, { -1911, 10, -3 }, { -2872, 10, -4 }, { 24014, 10, -4 }, { -19604, 10, -4 }, { -4289, 10, -4 }, { 15455, 10, -4 }, { -6131, 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 "03E43D1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 25505, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50911, 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 { "10319926 262 17203064996901749821", "11069576 57 15069721038808048608", "11089746 13 10015597094408255044", "11545043 162 18410567358154687200", "11809386 21 17749941147023977552", "12107183 9 18270128894350253337", "12403259 118 14333119827743293785", "12596602 18 18060700619254639264", "12633257 1 16271926072917298341", "13103583 49 17988650636189299704", "13533116 47 18339643459315131409", "13551218 46 18411419540059194607", "13955234 65 18268427013944367296", "14123256 34 18113343011141614906", "1420 369 18334293197190333341", "14251732 14 14273743979640443865", "14251740 57 18335700585132770992", "14251751 18 18341895160692364424", "14251764 30 18339361843306210706", "14420673 8 18268997470698073566", "14950920 106 17489583497873179753", "15188451 53 18201996655638615101", "15880784 105 18341612641674948825", "17780758 139 18202282463963345681", "17870717 6 16081365285228816113", "193927 3 17894912948962664957", "19752476 56 9367352543916207340", "19784866 240 18186523224200889301", "19784866 34 11095887059617370613", "20398071 356 18408327674338151394", "20621476 21 18041003955133353627", "20645477 70 17313666078220092413", "21095086 4 18269284461194365390", "21315763 76 10015860977077621618", "21401589 2 12247676097617971045", "21682296 61 18334860528422009163", "22765269 38 10807934847127539776", "25122255 55 18041285451737875147", "270888 7 10231757781698519310", "2748736 6 10087628278987776386", "2916195 48 10447923983880350669", "3014063 24 18340199791188205863", "3089732 80 18334013887046308842", "312425 54 18130792286702550675", "312425 83 11891593698990189025", "3472631 163 10087634892957525752", "34797466 226 15502947448887263717", "351380 3 18333169474726219938", "3610482 184 14707759594624695023", "3737641 26 18126004854620911598", "393628 194 10015280456703734330", "474113 269 18131060585590535711", "5104073 3 17775009024342337073", "543368 44 9223232936535099819", "559249 180 18408604739237712101", "56633871 153 18339643446899961831", "636775 8 18055641608766758926", "7062679 13 18261107427350628938", "7970288 3 18334294288022615594", "960060 61 14562519695994781552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 39374, 10, -2 }, { 1742, 10, -2 }, { 285, 10, -2 }, { 131, 10, -2 }, { 1014, 10, -2 }, { 79, 10, -2 }, { -17, 10, -2 }, { 1562, 10, -2 }, { -372, 10, -2 }, { 287, 10, -2 }, { 29, 10, -2 }, { -78, 10, -2 }, { -43, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 794538, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 2314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 226, 140, 133, 242, 157, 201, 153, 251, 211, 22, 6, 260, 21, 156, 86, 107, 154, 59, 11, 141, 148, 249, 33, 259, 44, 109, 136, 83, 182, 71, 19, 238, 146, 220, 51, 29, 130, 94, 111, 151, 184, 258, 244, 225, 199, 17, 231, 78, 193, 161, 144, 50, 219, 243, 121, 67, 110, 24, 54, 170, 120, 176, 213, 277, 198, 49, 229, 255, 74, 106, 31, 254, 283, 204, 88, 56, 291, 77, 290, 42, 253, 117, 298, 142, 240, 124, 68, 227, 149, 147, 92, 270, 190, 189, 75, 37, 192, 293, 132, 113, 85, 80, 96, 36, 207, 35, 129, 285, 15, 150, 145, 194, 73, 4, 191, 3, 69, 114, 278, 287, 159, 218, 65, 112, 125, 214, 66, 43, 266, 8, 181, 256, 165, 195, 98, 241, 265, 171, 9, 155, 206, 162, 228, 58, 64, 281, 276, 233, 115, 82, 137, 105, 180, 292, 212, 57, 250, 7, 84, 237, 101, 122, 160, 104, 152, 217, 248, 90, 89, 235, 163, 55, 216, 175, 262, 158, 116, 25, 264, 295, 169, 299, 40, 178, 268, 267, 103, 271, 186, 63, 261, 188, 53, 179, 52, 108, 263, 72, 61, 236, 95, 200, 197, 246, 38, 32, 23, 222, 27, 272, 221, 134, 275, 284, 274, 138, 185, 91, 93, 173, 273, 14, 10, 100, 247, 168, 126, 39, 99, 282, 143, 28, 232, 46, 257, 208, 118, 128, 205, 288, 245, 183, 79, 48, 81, 167, 223, 289, 187, 230, 294, 26, 209, 131, 70, 102, 279, 76, 45, 123, 280, 30, 20, 269, 286, 215, 202, 62, 172, 164, 2, 97, 166, 224, 13, 87, 296, 135, 210, 239, 252, 174, 5, 41, 60, 47, 139, 18, 12, 16, 196, 119, 177, 127, 203, 234, 297 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "11 0.06", "12 0.45", "13 0.2", "14 0.66", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "33 0.36", "36 0.15", "37 0.15", "38 0.5", "39 0.15", "4 -0.9", "40 0.15", "5 -0.57", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, 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 { "10", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 2 3 14 anion", "4 6 7 8 11 hydrophobe", "5 1 5 13 15 16 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }