PC-Compounds ::= { { id { id cid 67245078 }, 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, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 5, 12, 6, 8, 12, 7, 9, 27, 12, 13, 13, 9, 10, 21, 8, 11, 22, 23, 24, 25, 26, 28, 29, 30, 31, 32, 33, 14, 15, 34, 35, 16, 17, 18, 36, 19, 37, 20, 38, 20, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 9, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 8, bottom 11, below 22, 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 { { -5871, 10, -4 }, { -21846, 10, -4 }, { -47361, 10, -4 }, { 1088, 10, -4 }, { 9919, 10, -4 }, { -30533, 10, -4 }, { -39356, 10, -4 }, { -24381, 10, -4 }, { -45225, 10, -4 }, { -26349, 10, -4 }, { -42095, 10, -4 }, { -9239, 10, -4 }, { 11507, 10, -4 }, { 24494, 10, -4 }, { 33043, 10, -4 }, { 30431, 10, -4 }, { 43485, 10, -4 }, { 38264, 10, -4 }, { 51318, 10, -4 }, { 48707, 10, -4 }, { -30064, 10, -4 }, { -42447, 10, -4 }, { -18936, 10, -4 }, { -20588, 10, -4 }, { -48496, 10, -4 }, { -51572, 10, -4 }, { -57243, 10, -4 }, { -271, 10, -2 }, { -15994, 10, -4 }, { -32717, 10, -4 }, { -39354, 10, -4 }, { -52699, 10, -4 }, { -36342, 10, -4 }, { 22818, 10, -4 }, { 30256, 10, -4 }, { 22332, 10, -4 }, { 45611, 10, -4 }, { 36232, 10, -4 }, { 59446, 10, -4 }, { 54805, 10, -4 } }, y { { 25525, 10, -4 }, { 3653, 10, -4 }, { -8157, 10, -4 }, { 3259, 10, -4 }, { 2473, 10, -3 }, { 9358, 10, -4 }, { -12656, 10, -4 }, { -10282, 10, -4 }, { 6123, 10, -4 }, { 4137, 10, -4 }, { -27474, 10, -4 }, { 9289, 10, -4 }, { 12372, 10, -4 }, { 8318, 10, -4 }, { -217, 10, -4 }, { -13856, 10, -4 }, { 5606, 10, -4 }, { -21672, 10, -4 }, { -2208, 10, -4 }, { -15847, 10, -4 }, { 20298, 10, -4 }, { -7078, 10, -4 }, { -12695, 10, -4 }, { -16978, 10, -4 }, { 11789, 10, -4 }, { 9357, 10, -4 }, { -982, 10, -3 }, { -6765, 10, -4 }, { 6845, 10, -4 }, { 8426, 10, -4 }, { -33598, 10, -4 }, { -29207, 10, -4 }, { -31056, 10, -4 }, { 2687, 10, -4 }, { 17142, 10, -4 }, { -18515, 10, -4 }, { 16224, 10, -4 }, { -32292, 10, -4 }, { 2328, 10, -4 }, { -2193, 10, -3 } }, z { { -1194, 10, -4 }, { 981, 10, -4 }, { -4082, 10, -4 }, { 8701, 10, -4 }, { 4294, 10, -4 }, { -9506, 10, -4 }, { 735, 10, -3 }, { 489, 10, -3 }, { -639, 10, -3 }, { -23304, 10, -4 }, { 9861, 10, -4 }, { 3231, 10, -4 }, { 9034, 10, -4 }, { 14679, 10, -4 }, { 5403, 10, -4 }, { 4091, 10, -4 }, { -1778, 10, -4 }, { -4404, 10, -4 }, { -10272, 10, -4 }, { -11585, 10, -4 }, { -9713, 10, -4 }, { 16293, 10, -4 }, { 14109, 10, -4 }, { -2934, 10, -4 }, { 2426, 10, -4 }, { -14721, 10, -4 }, { -2194, 10, -4 }, { -23997, 10, -4 }, { -25608, 10, -4 }, { -31115, 10, -4 }, { 1196, 10, -4 }, { 12008, 10, -4 }, { 18466, 10, -4 }, { 23959, 10, -4 }, { 17773, 10, -4 }, { 9641, 10, -4 }, { -861, 10, -4 }, { -5426, 10, -4 }, { -15869, 10, -4 }, { -182, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0402141600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405284, 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 { 35748, 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 { "10498660 4 17968094196865951276", "10928967 22 17632576003305618318", "11128504 68 16153428354590534078", "11543360 7 17312823770998357348", "12553582 1 18060129934476586870", "12596602 18 14907886202310394319", "12623949 98 17833008396078873323", "12670546 177 17749391485609595492", "12892183 10 12319441200209295388", "13103583 49 16988017071202391835", "13402501 40 18410863186801565195", "13533116 47 17845088648812505819", "13544653 18 18060699485557514920", "13583140 156 16771533239135505993", "14178342 30 13326578496823500229", "14251732 14 16588595322064790627", "14251732 17 10591774155531446998", "14251757 17 18409162208011147307", "14251757 5 18262799549733879653", "14251764 30 17632030671360701566", "14252887 29 18059565919413591632", "14386348 63 18411134748982512138", "14617045 38 18260833691879008475", "14790565 3 17689154505091619449", "15188451 53 14117216365938379469", "15537594 2 17703791440224133294", "17349148 13 15051725421990129821", "17870717 6 18333733507496826503", "1813 80 17632306674332876516", "193927 3 17988935444134107854", "20281475 54 18341335496357581752", "20374829 77 18410289181812560674", "20645477 70 18201990062663511376", "20693207 138 18260542368267623877", "20871999 31 18040718064856032705", "21033650 10 17096369436783470748", "212916 134 13110973024044010335", "21713013 43 18186238428808101518", "221490 88 18264491856820549867", "2215653 11 18341322336835963765", "22950370 63 18341060656767583744", "231179 274 8142089762443940328", "23227448 37 10809639120278797473", "235170 7 17821726100869891966", "23557571 272 17967809466193728348", "23559900 14 18409161125695381432", "2838139 119 14996286925015737950", "2871803 45 18411139100417366146", "3004659 81 18114460051211674362", "312425 83 16661206910859696398", "314173 41 18408602582393911952", "314194 84 17775282768493738110", "329604 57 18408610258049128374", "351380 3 17418094304397668270", "3737641 26 16485868895701149958", "4259306 186 18201717315181477334", "46194498 28 17968380177031578756", "465052 167 17703792534997740470", "474 4 11963394020550834404", "6669772 16 17765725998399769516", "90316 7 15051735287461015523", "94968 8 18202281386469476938", "960060 61 18342733005727577940", "9709674 26 18118399777240658899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39552, 10, -2 }, { 1151, 10, -2 }, { 254, 10, -2 }, { 141, 10, -2 }, { 282, 10, -2 }, { 28, 10, -2 }, { 52, 10, -2 }, { 662, 10, -2 }, { 299, 10, -2 }, { -72, 10, -2 }, { -41, 10, -2 }, { -26, 10, -2 }, { -5, 10, -2 }, { 196, 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 { 819101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2273, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 360, 270, 336, 136, 230, 207, 166, 185, 306, 324, 328, 151, 345, 46, 286, 250, 91, 262, 323, 370, 341, 154, 195, 295, 297, 147, 273, 131, 339, 56, 84, 216, 232, 258, 371, 281, 158, 332, 246, 274, 115, 284, 260, 234, 319, 186, 237, 74, 137, 325, 116, 73, 296, 9, 124, 193, 109, 208, 304, 294, 303, 162, 335, 310, 182, 184, 112, 261, 249, 226, 231, 68, 291, 225, 58, 282, 148, 149, 317, 279, 361, 227, 177, 82, 289, 244, 12, 176, 251, 277, 340, 224, 205, 272, 67, 98, 367, 243, 290, 344, 189, 103, 354, 353, 134, 181, 269, 347, 88, 318, 369, 60, 81, 210, 44, 78, 135, 358, 257, 293, 102, 87, 305, 333, 320, 172, 292, 362, 173, 52, 334, 287, 248, 190, 253, 264, 349, 167, 327, 165, 32, 157, 133, 187, 204, 49, 71, 337, 202, 143, 168, 35, 110, 106, 240, 150, 54, 331, 61, 37, 245, 85, 346, 95, 326, 311, 17, 321, 357, 142, 316, 206, 111, 201, 100, 28, 329, 351, 322, 132, 213, 161, 180, 364, 276, 263, 352, 34, 338, 66, 275, 8, 170, 146, 252, 359, 313, 343, 302, 31, 90, 83, 55, 307, 350, 114, 169, 197, 221, 372, 26, 99, 101, 41, 280, 330, 342, 70, 363, 119, 164, 156, 211, 7, 300, 145, 36, 122, 24, 50, 266, 59, 160, 43, 314, 65, 123, 222, 121, 267, 23, 235, 152, 299, 129, 198, 29, 33, 348, 108, 155, 212, 183, 20, 144, 366, 139, 233, 117, 120, 315, 45, 288, 97, 21, 94, 309, 254, 196, 27, 22, 200, 63, 47, 174, 92, 271, 255, 215, 368, 217, 25, 356, 355, 48, 153, 138, 242, 259, 247, 229, 86, 239, 219, 199, 125, 285, 76, 6, 93, 365, 15, 140, 159, 80, 18, 214, 2, 118, 75, 96, 113, 308, 42, 128, 238, 278, 89, 241, 51, 175, 236, 57, 38, 223, 268, 283, 39, 69, 178, 312, 191, 4, 127, 218, 105, 53, 265, 192, 130, 107, 203, 72, 13, 5, 256, 19, 301, 141, 220, 188, 40, 179, 126, 1, 171, 209, 16, 14, 298, 77, 194, 10, 11, 228, 163, 104, 79, 64, 62, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "12 0.46", "13 0.34", "14 0.32", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "27 0.36", "3 -0.9", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.51", "6 0.37", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { 42, 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 { "7", "1 3 cation", "1 3 donor", "3 2 4 12 cation", "3 4 5 13 cation", "5 1 4 5 12 13 rings", "6 15 16 17 18 19 20 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }