PC-Compounds ::= { { id { id cid 2997975 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 7, 13, 9, 13, 24, 27, 23, 14, 23, 40, 8, 9, 28, 11, 12, 10, 17, 18, 15, 29, 16, 30, 14, 31, 32, 19, 33, 19, 34, 20, 35, 21, 36, 37, 22, 38, 22, 39, 41, 24, 25, 26, 42, 27, 43, 44 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, 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 }, conformers { { x { { -7733, 10, -4 }, { -17415, 10, -4 }, { -21335, 10, -4 }, { 30337, 10, -4 }, { 22905, 10, -4 }, { 10529, 10, -4 }, { -17176, 10, -4 }, { -30428, 10, -4 }, { -11323, 10, -4 }, { 2138, 10, -4 }, { -42162, 10, -4 }, { -30565, 10, -4 }, { -11081, 10, -4 }, { -621, 10, -4 }, { -54389, 10, -4 }, { -42792, 10, -4 }, { 63, 10, -2 }, { 9922, 10, -4 }, { -54704, 10, -4 }, { 18899, 10, -4 }, { 22522, 10, -4 }, { 2701, 10, -3 }, { 21896, 10, -4 }, { 32617, 10, -4 }, { 44569, 10, -4 }, { 50567, 10, -4 }, { 41512, 10, -4 }, { -18645, 10, -4 }, { -42017, 10, -4 }, { -21448, 10, -4 }, { -5247, 10, -4 }, { 2888, 10, -4 }, { -63663, 10, -4 }, { -4304, 10, -3 }, { 205, 10, -4 }, { 6585, 10, -4 }, { -64223, 10, -4 }, { 22391, 10, -4 }, { 28848, 10, -4 }, { 1005, 10, -3 }, { 36823, 10, -4 }, { 48712, 10, -4 }, { 60272, 10, -4 }, { 41512, 10, -4 } }, y { { -5174, 10, -4 }, { 22361, 10, -4 }, { -17199, 10, -4 }, { -18865, 10, -4 }, { -13783, 10, -4 }, { -23563, 10, -4 }, { 5585, 10, -4 }, { 643, 10, -4 }, { 17213, 10, -4 }, { 22529, 10, -4 }, { 6254, 10, -4 }, { -9391, 10, -4 }, { -16028, 10, -4 }, { -2691, 10, -3 }, { 1697, 10, -4 }, { -13945, 10, -4 }, { 2175, 10, -3 }, { 28019, 10, -4 }, { -8402, 10, -4 }, { 26723, 10, -4 }, { 3299, 10, -3 }, { 32342, 10, -4 }, { -17025, 10, -4 }, { -14577, 10, -4 }, { -8616, 10, -4 }, { -9151, 10, -4 }, { -15477, 10, -4 }, { 8954, 10, -4 }, { 14137, 10, -4 }, { -13704, 10, -4 }, { -35883, 10, -4 }, { -28938, 10, -4 }, { 6019, 10, -4 }, { -21766, 10, -4 }, { 17564, 10, -4 }, { 28534, 10, -4 }, { -11939, 10, -4 }, { 26235, 10, -4 }, { 37348, 10, -4 }, { -25997, 10, -4 }, { 36205, 10, -4 }, { -4343, 10, -4 }, { -5391, 10, -4 }, { -18182, 10, -4 } }, z { { 4453, 10, -4 }, { -12809, 10, -4 }, { 18588, 10, -4 }, { -14391, 10, -4 }, { 19669, 10, -4 }, { 2956, 10, -4 }, { 4522, 10, -4 }, { -821, 10, -4 }, { -3446, 10, -4 }, { 113, 10, -4 }, { 3935, 10, -4 }, { -10366, 10, -4 }, { 11959, 10, -4 }, { 11341, 10, -4 }, { -995, 10, -4 }, { -15296, 10, -4 }, { 13217, 10, -4 }, { -9833, 10, -4 }, { -10611, 10, -4 }, { 16549, 10, -4 }, { -65, 10, -2 }, { 6691, 10, -4 }, { 7822, 10, -4 }, { -1928, 10, -4 }, { -336, 10, -4 }, { -13143, 10, -4 }, { -21341, 10, -4 }, { 14865, 10, -4 }, { 11405, 10, -4 }, { -14394, 10, -4 }, { 7132, 10, -4 }, { 21502, 10, -4 }, { 2646, 10, -4 }, { -22829, 10, -4 }, { 21145, 10, -4 }, { -20152, 10, -4 }, { -14461, 10, -4 }, { 26823, 10, -4 }, { -14178, 10, -4 }, { -6897, 10, -4 }, { 9285, 10, -4 }, { 8681, 10, -4 }, { -16041, 10, -4 }, { -31799, 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 "002DBED700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608919, 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 { 40598, 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 { "10369192 42 16770942724240586082", "10498660 4 18120377558124696942", "11524674 6 17626935723815221240", "12156800 1 14422863990084979646", "12553582 1 18336259042571532099", "12788726 201 18192718830220428448", "13149001 5 18262528098973266202", "13402501 40 18409728495729053248", "13533116 47 18058728134666506973", "1361 2 18202281424533917502", "14347332 77 17979640031279155166", "14787075 74 18335144146049200582", "14931854 50 18261969461762564014", "14955137 171 18055942934200407923", "15475509 8 17985280581737002349", "16090146 7 17489317361148452891", "17093844 170 18190738824770287820", "17357779 13 18412270523398963378", "17492 54 18187379735422063412", "17818456 19 17845942819013428769", "1813 80 18270955756936889687", "20028762 73 17116628295166077311", "20642791 35 18339356366959112321", "20691752 17 17895462709387719517", "20715895 44 16522986062591028108", "20775438 99 17982147209421162031", "22182313 1 18043818803964237547", "23419403 2 17825700921303310531", "23559900 14 18263084473220942028", "3298306 158 18050291667460981340", "463206 1 18199461254422617956", "484989 97 18042982045509076459", "532947 4 18337390568658848017", "6287921 2 17845357985584130614", "6443956 14 18343016701007552368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52132, 10, -2 }, { 976, 10, -2 }, { 399, 10, -2 }, { 174, 10, -2 }, { 578, 10, -2 }, { 261, 10, -2 }, { -3, 10, -2 }, { -429, 10, -2 }, { 453, 10, -2 }, { -387, 10, -2 }, { -33, 10, -2 }, { -74, 10, -2 }, { -57, 10, -2 }, { 82, 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 { 1134728, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 61, 23, 187, 370, 102, 116, 147, 91, 260, 135, 262, 229, 108, 268, 386, 317, 387, 294, 24, 86, 338, 127, 285, 361, 259, 362, 185, 46, 228, 104, 174, 182, 69, 126, 68, 287, 172, 123, 211, 192, 258, 297, 51, 311, 53, 175, 143, 383, 66, 154, 142, 158, 376, 381, 257, 71, 254, 35, 341, 29, 284, 302, 328, 380, 212, 261, 54, 58, 47, 117, 14, 277, 67, 161, 224, 369, 124, 365, 9, 31, 7, 107, 364, 343, 132, 20, 324, 354, 337, 214, 280, 295, 236, 342, 379, 226, 269, 96, 276, 115, 85, 163, 363, 56, 335, 190, 164, 144, 49, 205, 275, 299, 366, 293, 170, 41, 99, 131, 389, 209, 352, 180, 125, 221, 283, 388, 339, 65, 8, 316, 109, 82, 21, 375, 106, 372, 118, 25, 45, 282, 94, 62, 156, 215, 141, 95, 191, 13, 353, 181, 36, 312, 89, 112, 17, 213, 288, 64, 97, 270, 313, 367, 227, 50, 303, 208, 204, 145, 332, 98, 101, 392, 138, 266, 241, 243, 15, 391, 291, 296, 323, 155, 203, 18, 12, 11, 329, 153, 136, 100, 210, 360, 252, 256, 385, 340, 92, 78, 80, 393, 44, 326, 278, 188, 248, 307, 81, 70, 314, 358, 289, 149, 37, 246, 42, 286, 139, 334, 128, 105, 152, 111, 344, 165, 350, 28, 184, 298, 40, 26, 157, 122, 355, 22, 225, 249, 349, 166, 356, 325, 173, 121, 110, 169, 76, 273, 384, 377, 206, 217, 200, 130, 90, 247, 30, 333, 140, 359, 232, 198, 129, 38, 194, 382, 57, 16, 72, 219, 202, 55, 374, 34, 74, 235, 195, 150, 162, 330, 33, 233, 5, 88, 134, 2, 264, 251, 133, 27, 73, 305, 6, 373, 48, 59, 119, 347, 83, 114, 245, 186, 346, 75, 151, 281, 178, 292, 77, 159, 301, 196, 87, 4, 265, 197, 390, 250, 322, 272, 304, 19, 306, 310, 43, 238, 255, 274, 234, 93, 84, 290, 103, 222, 371, 263, 39, 79, 183, 351, 168, 146, 167, 63, 199, 318, 309, 171, 218, 321, 176, 120, 230, 193, 271, 113, 319, 177, 368, 207, 253, 240, 237, 331, 239, 148, 179, 231, 244, 394, 220, 357, 267, 336, 242, 327, 223, 320, 348, 300, 3, 137, 378, 201, 216, 315, 52, 60, 160, 279, 32, 345, 189, 308 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.43", "10 0.09", "11 -0.15", "12 -0.15", "13 0.66", "14 0.36", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.01", "29 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.73", "7 0.48", "8 -0.14", "9 0.42" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 4 24 25 26 27 rings", "6 10 17 18 20 21 22 rings", "6 8 11 12 15 16 19 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 4 } } }