PC-Compounds ::= { { id { id cid 60571217 }, 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 }, element { s, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 18, 11, 23, 26, 24, 27, 8, 11, 12, 13, 16, 19, 20, 9, 10, 28, 14, 15, 29, 30, 31, 13, 32, 33, 34, 18, 19, 35, 20, 36, 17, 21, 22, 37, 38, 39, 23, 40, 25, 41, 24, 25, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 28, 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 }, conformers { { x { { 1734, 10, -3 }, { -24772, 10, -4 }, { 36422, 10, -4 }, { 61498, 10, -4 }, { -26571, 10, -4 }, { 3408, 10, -4 }, { -49264, 10, -4 }, { -40917, 10, -4 }, { -43852, 10, -4 }, { -48528, 10, -4 }, { -19371, 10, -4 }, { -2016, 10, -3 }, { -5308, 10, -4 }, { -43446, 10, -4 }, { -46961, 10, -4 }, { 15614, 10, -4 }, { 27424, 10, -4 }, { 389, 10, -4 }, { -46205, 10, -4 }, { -49562, 10, -4 }, { 2626, 10, -3 }, { 40009, 10, -4 }, { 37683, 10, -4 }, { 50268, 10, -4 }, { 5143, 10, -3 }, { 23204, 10, -4 }, { 73967, 10, -4 }, { -44521, 10, -4 }, { -45911, 10, -4 }, { -59332, 10, -4 }, { -46717, 10, -4 }, { -26646, 10, -4 }, { -11247, 10, -4 }, { -17102, 10, -4 }, { -41036, 10, -4 }, { -47321, 10, -4 }, { -4388, 10, -4 }, { -46013, 10, -4 }, { -52002, 10, -4 }, { 16271, 10, -4 }, { 41584, 10, -4 }, { 60866, 10, -4 }, { 24083, 10, -4 }, { 18474, 10, -4 }, { 17089, 10, -4 }, { 81804, 10, -4 }, { 74626, 10, -4 }, { 75988, 10, -4 } }, y { { -3258, 10, -3 }, { -26399, 10, -4 }, { 27759, 10, -4 }, { 16237, 10, -4 }, { -11461, 10, -4 }, { -11451, 10, -4 }, { 32192, 10, -4 }, { -9152, 10, -4 }, { 5369, 10, -4 }, { -14163, 10, -4 }, { -20166, 10, -4 }, { -423, 10, -3 }, { -22147, 10, -4 }, { 9929, 10, -4 }, { 14205, 10, -4 }, { -15772, 10, -4 }, { -7486, 10, -4 }, { -34403, 10, -4 }, { 23311, 10, -4 }, { 27395, 10, -4 }, { 63, 10, -2 }, { -13267, 10, -4 }, { 14306, 10, -4 }, { 8526, 10, -4 }, { -526, 10, -3 }, { 32869, 10, -4 }, { 9541, 10, -4 }, { -15115, 10, -4 }, { -9451, 10, -4 }, { -12875, 10, -4 }, { -249, 10, -2 }, { -2974, 10, -4 }, { -946, 10, -3 }, { 5608, 10, -4 }, { 3316, 10, -4 }, { 11379, 10, -4 }, { -4405, 10, -3 }, { 27367, 10, -4 }, { 34696, 10, -4 }, { 10331, 10, -4 }, { -23876, 10, -4 }, { -10419, 10, -4 }, { 43713, 10, -4 }, { 2901, 10, -3 }, { 31196, 10, -4 }, { 17182, 10, -4 }, { 477, 10, -3 }, { 254, 10, -3 } }, z { { 2387, 10, -4 }, { -13672, 10, -4 }, { 3132, 10, -4 }, { -183, 10, -4 }, { 4218, 10, -4 }, { -2873, 10, -4 }, { -6136, 10, -4 }, { 2671, 10, -4 }, { -425, 10, -4 }, { 14929, 10, -4 }, { -4322, 10, -4 }, { 1511, 10, -3 }, { -2215, 10, -4 }, { -13555, 10, -4 }, { 9852, 10, -4 }, { -607, 10, -4 }, { -493, 10, -4 }, { 532, 10, -4 }, { -1586, 10, -3 }, { 6499, 10, -4 }, { 1283, 10, -4 }, { -2158, 10, -4 }, { 1394, 10, -4 }, { -273, 10, -4 }, { -2049, 10, -4 }, { 4766, 10, -4 }, { -1954, 10, -4 }, { -5809, 10, -4 }, { 24429, 10, -4 }, { 13549, 10, -4 }, { 16256, 10, -4 }, { 23775, 10, -4 }, { 18659, 10, -4 }, { 11414, 10, -4 }, { -21807, 10, -4 }, { 20294, 10, -4 }, { 1527, 10, -4 }, { -25922, 10, -4 }, { 14147, 10, -4 }, { 2586, 10, -4 }, { -3852, 10, -4 }, { -3461, 10, -4 }, { 6013, 10, -4 }, { 13861, 10, -4 }, { -4168, 10, -4 }, { -16, 10, -2 }, { -11792, 10, -4 }, { 6224, 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 "039C3E5100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984973, 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 { 40604, 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 { "10928967 22 10665816355447175753", "12107183 9 18335689508919153906", "12422481 6 17385722452697733894", "12596602 18 14057299583473166181", "12769317 202 18341325609026056314", "12788726 201 17058370263609549673", "12925494 130 18337953390491601801", "13103583 49 12468929637438674071", "13402501 40 18334856091182930316", "13583140 156 18334019359124892011", "13785724 45 17904477399472757018", "14223995 32 18341319033943647856", "14251764 38 18334299802982234765", "14347329 18 18411974741590979528", "14466204 15 18408601457381512200", "14790565 3 18335707186713932364", "14848178 96 18339635642754006481", "14950920 106 14201695147246194357", "15081414 286 18271255954018850494", "15475509 84 17539118459726452554", "17780758 139 11818990764934426703", "21033648 144 18262233310161849469", "21033648 29 18410847793801774264", "21279426 13 18341057315863354270", "21315764 268 18409449228091024617", "21388113 180 18410011022397823157", "23559900 14 18122061992606639331", "2748736 6 18411689972701347944", "2838139 119 18265890268339620831", "338550 245 18335145331872033836", "3459 39 18270102600559674746", "3552219 110 17773324646377029963", "4144715 1 18261121767972871234", "437795 96 18115018611550757709", "5081480 168 17128770931645732255", "508706 21 18266728259055302232", "5104073 3 18041282062929765507", "550186 83 17749655338663382880", "57724786 102 17983302530338446859", "59124914 9 18410292510713018842", "6328613 192 18262805211133668276", "636775 72 18196649821341708192", "7970288 3 9404218605806778024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 1551, 10, -2 }, { 43, 10, -1 }, { 11, 10, -1 }, { 882, 10, -2 }, { 22, 10, -2 }, { -4, 10, -2 }, { 1232, 10, -2 }, { -33, 10, -2 }, { -125, 10, -2 }, { -19, 10, -2 }, { -176, 10, -2 }, { 11, 10, -2 }, { 106, 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 { 1120439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2979, 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 { 2, 156, 100, 202, 197, 75, 183, 45, 329, 88, 293, 220, 95, 210, 114, 163, 221, 232, 283, 303, 294, 60, 62, 261, 193, 136, 204, 17, 234, 265, 308, 149, 296, 153, 304, 24, 277, 244, 191, 142, 288, 65, 316, 306, 292, 128, 175, 160, 290, 140, 231, 89, 334, 275, 213, 215, 266, 248, 143, 273, 122, 72, 59, 116, 111, 254, 225, 139, 27, 268, 331, 314, 203, 300, 40, 317, 223, 30, 318, 178, 11, 278, 104, 271, 245, 48, 6, 135, 166, 98, 130, 236, 209, 137, 154, 269, 146, 129, 324, 103, 179, 79, 239, 208, 87, 47, 115, 228, 285, 118, 307, 181, 263, 190, 333, 82, 97, 138, 222, 101, 309, 105, 39, 257, 176, 57, 147, 70, 326, 84, 25, 229, 217, 250, 335, 196, 238, 14, 237, 186, 279, 262, 64, 92, 165, 322, 55, 107, 68, 51, 214, 302, 133, 247, 325, 330, 162, 174, 332, 173, 185, 240, 31, 78, 120, 320, 256, 336, 145, 289, 286, 36, 26, 34, 264, 132, 54, 205, 134, 131, 13, 258, 161, 295, 170, 171, 227, 299, 198, 199, 312, 73, 270, 211, 253, 287, 321, 246, 249, 152, 313, 108, 125, 259, 127, 106, 260, 207, 90, 157, 291, 201, 91, 319, 85, 189, 18, 311, 8, 126, 41, 284, 117, 119, 206, 282, 46, 71, 52, 61, 102, 12, 177, 77, 218, 168, 38, 113, 10, 3, 86, 182, 32, 81, 195, 50, 37, 69, 280, 251, 327, 63, 281, 323, 5, 42, 33, 66, 155, 328, 255, 243, 94, 109, 188, 267, 241, 121, 112, 169, 7, 194, 29, 216, 93, 76, 58, 200, 74, 184, 4, 235, 53, 159, 274, 15, 242, 180, 28, 301, 276, 1, 110, 233, 224, 226, 315, 123, 219, 56, 148, 272, 192, 99, 80, 252, 19, 187, 23, 297, 212, 141, 22, 16, 298, 230, 164, 167, 96, 20, 305, 124, 83, 150, 172, 67, 35, 310, 49, 144, 43, 158, 21, 151, 44, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "11 0.72", "12 0.3", "13 0.14", "14 -0.15", "15 -0.15", "16 0.33", "17 0.05", "18 -0.11", "19 0.16", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "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 -0.66", "6 -0.57", "7 -0.62", "8 0.44", "9 -0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 6 13 16 18 rings", "6 17 21 22 23 24 25 rings", "6 7 9 14 15 19 20 rings" } } }, count { heavy-atom 27, 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 } } }