PC-Compounds ::= { { id { id cid 68975608 }, 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, 57 }, element { cl, s, o, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 11, 17, 17, 9, 30, 26, 13, 14, 15, 16, 19, 22, 25, 26, 54, 55, 12, 13, 35, 14, 36, 37, 38, 39, 40, 41, 18, 42, 43, 17, 20, 44, 45, 46, 21, 23, 21, 26, 24, 25, 47, 48, 27, 49, 28, 50, 29, 28, 51, 52, 30, 53, 31, 32, 33, 56, 34, 57 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 35, 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, 57 }, conformers { { x { { -8002, 10, -3 }, { -52488, 10, -4 }, { 12687, 10, -4 }, { 4949, 10, -4 }, { -24218, 10, -4 }, { 34259, 10, -4 }, { 2961, 10, -4 }, { 14802, 10, -4 }, { -11398, 10, -4 }, { 47218, 10, -4 }, { 6113, 10, -4 }, { -7907, 10, -4 }, { 13534, 10, -4 }, { -6672, 10, -4 }, { 8057, 10, -4 }, { 18593, 10, -4 }, { 11282, 10, -4 }, { 18027, 10, -4 }, { 23581, 10, -4 }, { 29989, 10, -4 }, { 33264, 10, -4 }, { 3212, 10, -4 }, { 23689, 10, -4 }, { 43568, 10, -4 }, { -9768, 10, -4 }, { 37046, 10, -4 }, { 34007, 10, -4 }, { 43803, 10, -4 }, { -21112, 10, -4 }, { -29901, 10, -4 }, { -43028, 10, -4 }, { -49729, 10, -4 }, { -62803, 10, -4 }, { -65595, 10, -4 }, { 5629, 10, -4 }, { -14968, 10, -4 }, { -11528, 10, -4 }, { 18708, 10, -4 }, { 21002, 10, -4 }, { -2873, 10, -4 }, { -16296, 10, -4 }, { 12769, 10, -4 }, { -294, 10, -4 }, { 20721, 10, -4 }, { 27298, 10, -4 }, { 13797, 10, -4 }, { 3067, 10, -4 }, { 4413, 10, -4 }, { 16118, 10, -4 }, { 51276, 10, -4 }, { 34376, 10, -4 }, { 51725, 10, -4 }, { -22539, 10, -4 }, { 49731, 10, -4 }, { 52403, 10, -4 }, { -45629, 10, -4 }, { -69761, 10, -4 } }, y { { -2641, 10, -4 }, { -13367, 10, -4 }, { 17254, 10, -4 }, { 5524, 10, -4 }, { -23092, 10, -4 }, { 13064, 10, -4 }, { 49757, 10, -4 }, { -18411, 10, -4 }, { -267, 10, -2 }, { 11496, 10, -4 }, { 28994, 10, -4 }, { 2988, 10, -3 }, { 41301, 10, -4 }, { 40534, 10, -4 }, { 5948, 10, -3 }, { -5347, 10, -4 }, { 6185, 10, -4 }, { 68895, 10, -4 }, { -26715, 10, -4 }, { -5129, 10, -4 }, { -18585, 10, -4 }, { -2286, 10, -3 }, { -4066, 10, -3 }, { -24647, 10, -4 }, { -21045, 10, -4 }, { 6778, 10, -4 }, { -46449, 10, -4 }, { -38586, 10, -4 }, { -13817, 10, -4 }, { -15422, 10, -4 }, { -10193, 10, -4 }, { -2348, 10, -4 }, { 1105, 10, -4 }, { -4233, 10, -4 }, { 2932, 10, -3 }, { 33257, 10, -4 }, { 20393, 10, -4 }, { 46354, 10, -4 }, { 38439, 10, -4 }, { 36094, 10, -4 }, { 45331, 10, -4 }, { 54613, 10, -4 }, { 65467, 10, -4 }, { 76879, 10, -4 }, { 63804, 10, -4 }, { 73619, 10, -4 }, { -17733, 10, -4 }, { -33465, 10, -4 }, { -46928, 10, -4 }, { -18653, 10, -4 }, { -57257, 10, -4 }, { -43316, 10, -4 }, { -8294, 10, -4 }, { 6736, 10, -4 }, { 19903, 10, -4 }, { 873, 10, -4 }, { 7203, 10, -4 } }, z { { -16175, 10, -4 }, { -13224, 10, -4 }, { 4649, 10, -4 }, { 22883, 10, -4 }, { -7784, 10, -4 }, { -15414, 10, -4 }, { -1559, 10, -4 }, { 8179, 10, -4 }, { -382, 10, -3 }, { 3439, 10, -4 }, { 921, 10, -3 }, { 3233, 10, -4 }, { 403, 10, -3 }, { -7543, 10, -4 }, { -11109, 10, -4 }, { 6629, 10, -4 }, { 12462, 10, -4 }, { -4569, 10, -4 }, { 1583, 10, -4 }, { -1077, 10, -4 }, { -4346, 10, -4 }, { 15644, 10, -4 }, { 423, 10, -4 }, { -11804, 10, -4 }, { 8175, 10, -4 }, { -4944, 10, -4 }, { -702, 10, -3 }, { -1305, 10, -3 }, { 12253, 10, -4 }, { 1869, 10, -4 }, { 691, 10, -4 }, { 9818, 10, -4 }, { 5329, 10, -4 }, { -7059, 10, -4 }, { 20169, 10, -4 }, { 10922, 10, -4 }, { -851, 10, -4 }, { 12256, 10, -4 }, { -349, 10, -3 }, { -16833, 10, -4 }, { -9576, 10, -4 }, { -19742, 10, -4 }, { -14943, 10, -4 }, { -11567, 10, -4 }, { -175, 10, -3 }, { 4363, 10, -4 }, { 25304, 10, -4 }, { 18101, 10, -4 }, { 5003, 10, -4 }, { -16564, 10, -4 }, { -8127, 10, -4 }, { -18792, 10, -4 }, { 2143, 10, -3 }, { 12044, 10, -4 }, { 1122, 10, -4 }, { 1931, 10, -3 }, { 10953, 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 "041C7BF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605852, 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 { 55915, 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 { "10483366 6 18337683030747678996", "10556698 54 17321494443219513285", "10675989 125 18336558170227871750", "11093857 51 18125430067294452633", "11297750 10 18056466271760324122", "11386260 185 18339624687051921469", "11578080 2 17559099992223633818", "12166972 35 18130784539309854003", "12788726 201 18117282445519655026", "13944108 23 18334008415416418069", "14117953 113 18339926039000828892", "14415360 78 17974837668882484261", "14681490 219 18338798914199871959", "15081414 286 18410301323774686323", "15082195 135 18268137846670556695", "15198563 99 18122915230566303532", "15210252 30 18335424616204101904", "15320295 198 18042954395617420805", "15400415 2 17762340619367536077", "15439362 3 17834112322537455440", "15483637 11 17834397817491895485", "15664445 248 18340498866903978732", "16988056 13 18409160022189434477", "18365409 1 17545043697444224909", "19311894 1 17401770722727784366", "21133410 127 17754449385907599333", "21133410 230 18198320920006712424", "21365058 113 18339931428925984863", "21641784 216 18123212133244954078", "21857420 4 18408323263527928604", "21987440 362 17828764280626056781", "221357 26 18337952273399165055", "23576562 1 18341327877587135791", "24771750 20 17901960960399461413", "3103668 31 17905045855283354197", "3388396 114 18193588647598439572", "376196 1 17901101146485086546", "4066623 53 18339072679635972324", "4353968 344 18196107564814993926", "4394409 98 17829915448648161940", "53794403 172 18191579973030236917", "7164475 11 18195252113917536226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66202, 10, -2 }, { 1249, 10, -2 }, { 859, 10, -2 }, { 145, 10, -2 }, { 2733, 10, -2 }, { 1731, 10, -2 }, { -11, 10, -2 }, { -104, 10, -1 }, { 599, 10, -2 }, { -1013, 10, -2 }, { 27, 10, -1 }, { 42, 10, -2 }, { -25, 10, -2 }, { 62, 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 { 1431021, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 160, 188, 29, 32, 154, 263, 262, 297, 222, 251, 298, 236, 274, 49, 240, 250, 264, 80, 19, 242, 198, 322, 277, 148, 217, 228, 119, 192, 130, 268, 182, 224, 303, 163, 245, 232, 218, 20, 284, 323, 64, 28, 10, 180, 220, 204, 3, 139, 72, 231, 102, 279, 234, 196, 194, 282, 290, 91, 24, 55, 287, 172, 132, 202, 200, 95, 190, 76, 316, 114, 292, 295, 223, 305, 207, 227, 201, 256, 315, 285, 213, 84, 82, 43, 237, 50, 30, 15, 249, 116, 174, 266, 89, 275, 13, 319, 136, 110, 310, 208, 164, 73, 254, 98, 195, 320, 118, 178, 265, 314, 105, 185, 123, 278, 272, 115, 129, 205, 53, 304, 203, 300, 103, 199, 81, 317, 62, 214, 246, 162, 68, 44, 186, 238, 122, 25, 324, 318, 169, 94, 239, 321, 85, 247, 283, 243, 145, 291, 11, 83, 106, 312, 156, 269, 313, 170, 191, 58, 306, 257, 57, 248, 143, 166, 128, 286, 241, 210, 226, 235, 38, 146, 209, 173, 281, 47, 9, 137, 14, 293, 71, 142, 78, 216, 27, 90, 181, 133, 33, 36, 193, 152, 161, 167, 37, 260, 18, 4, 184, 177, 212, 79, 311, 261, 233, 109, 86, 270, 189, 99, 120, 131, 252, 60, 276, 100, 138, 225, 308, 56, 124, 150, 63, 77, 141, 54, 147, 35, 273, 26, 271, 165, 17, 179, 127, 151, 125, 42, 258, 65, 229, 126, 244, 168, 135, 259, 215, 39, 255, 280, 34, 301, 107, 117, 88, 23, 5, 92, 253, 144, 289, 7, 12, 157, 75, 51, 112, 134, 158, 6, 307, 46, 140, 183, 87, 16, 96, 153, 121, 296, 197, 48, 267, 111, 93, 22, 176, 149, 206, 211, 155, 52, 219, 21, 230, 187, 294, 309, 31, 61, 97, 69, 2, 59, 113, 221, 175, 41, 108, 45, 104, 101, 40, 299, 66, 8, 302, 171, 70, 74, 288, 67, 159 } } } } }, 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 -0.12", "10 -0.8", "11 0.28", "13 0.27", "14 0.27", "15 0.27", "16 -0.24", "17 0.81", "19 -0.15", "2 -0.08", "20 -0.09", "22 0.44", "23 -0.15", "24 -0.15", "25 0.11", "26 0.72", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 0.14", "31 0.04", "32 -0.15", "33 -0.15", "34 0.16", "4 -0.57", "49 0.15", "5 -0.02", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.37", "56 0.15", "57 0.15", "6 -0.57", "7 -0.81", "8 0.05", "9 -0.41" } }, { 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 { 9, 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 { "11", "1 10 donor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 9 acceptor", "5 2 31 32 33 34 rings", "5 5 9 25 29 30 rings", "5 7 11 12 13 14 rings", "5 8 16 19 20 21 rings", "6 19 21 23 24 27 28 rings" } } }, count { heavy-atom 34, 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 2 } } }