PC-Compounds ::= { { id { id cid 11502243 }, 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 { cl, s, f, n, n, n, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 25 }, aid2 { 26, 20, 26, 24, 12, 13, 14, 9, 16, 39, 16, 25, 20, 25, 27, 10, 11, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 37, 38, 18, 19, 17, 20, 21, 22, 40, 23, 41, 26, 42, 24, 27, 24, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single } }, 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 { { 61941, 10, -4 }, { 62778, 10, -4 }, { -64628, 10, -4 }, { -14569, 10, -4 }, { 21039, 10, -4 }, { 31286, 10, -4 }, { 51472, 10, -4 }, { -65949, 10, -4 }, { 10301, 10, -4 }, { -366, 10, -4 }, { 4126, 10, -4 }, { -8587, 10, -4 }, { -4245, 10, -4 }, { -22826, 10, -4 }, { -34041, 10, -4 }, { 31092, 10, -4 }, { 4133, 10, -3 }, { -41532, 10, -4 }, { -36716, 10, -4 }, { 50974, 10, -4 }, { 4394, 10, -3 }, { -51909, 10, -4 }, { -47093, 10, -4 }, { -54689, 10, -4 }, { 41275, 10, -4 }, { 55249, 10, -4 }, { -59652, 10, -4 }, { 14378, 10, -4 }, { 4084, 10, -4 }, { -7163, 10, -4 }, { -2308, 10, -4 }, { 11951, 10, -4 }, { -16143, 10, -4 }, { -2214, 10, -4 }, { 2243, 10, -4 }, { -9004, 10, -4 }, { -27406, 10, -4 }, { -16641, 10, -4 }, { 2104, 10, -3 }, { -395, 10, -2 }, { -30879, 10, -4 }, { 37811, 10, -4 }, { -4926, 10, -3 }, { 41057, 10, -4 } }, y { { -34364, 10, -4 }, { -9164, 10, -4 }, { -9781, 10, -4 }, { 713, 10, -4 }, { 6708, 10, -4 }, { 20746, 10, -4 }, { 14384, 10, -4 }, { 22755, 10, -4 }, { 16063, 10, -4 }, { 15205, 10, -4 }, { 13138, 10, -4 }, { 2306, 10, -4 }, { 306, 10, -4 }, { -11353, 10, -4 }, { -10889, 10, -4 }, { 9098, 10, -4 }, { -339, 10, -4 }, { 715, 10, -4 }, { -22073, 10, -4 }, { 2979, 10, -4 }, { -13224, 10, -4 }, { 1144, 10, -4 }, { -21644, 10, -4 }, { -10036, 10, -4 }, { 22631, 10, -4 }, { -19088, 10, -4 }, { 13063, 10, -4 }, { 26247, 10, -4 }, { 15977, 10, -4 }, { 2377, 10, -3 }, { 21558, 10, -4 }, { 12373, 10, -4 }, { 298, 10, -3 }, { -6297, 10, -4 }, { -846, 10, -3 }, { -592, 10, -4 }, { -1237, 10, -3 }, { -2029, 10, -3 }, { -222, 10, -3 }, { 9418, 10, -4 }, { -31174, 10, -4 }, { -17975, 10, -4 }, { -30347, 10, -4 }, { 32026, 10, -4 } }, z { { 2671, 10, -4 }, { -12998, 10, -4 }, { -21231, 10, -4 }, { 15839, 10, -4 }, { 9842, 10, -4 }, { -6414, 10, -4 }, { -18242, 10, -4 }, { -7028, 10, -4 }, { 12586, 10, -4 }, { 1652, 10, -4 }, { 26276, 10, -4 }, { 2519, 10, -4 }, { 26278, 10, -4 }, { 16333, 10, -4 }, { 6298, 10, -4 }, { 652, 10, -4 }, { -1658, 10, -4 }, { 4945, 10, -4 }, { -147, 10, -3 }, { -11085, 10, -4 }, { 3979, 10, -4 }, { -4367, 10, -4 }, { -10781, 10, -4 }, { -1223, 10, -3 }, { -15258, 10, -4 }, { -1274, 10, -4 }, { -5834, 10, -4 }, { 12917, 10, -4 }, { -8334, 10, -4 }, { 2687, 10, -4 }, { 29156, 10, -4 }, { 33925, 10, -4 }, { -5375, 10, -4 }, { 64, 10, -4 }, { 25061, 10, -4 }, { 36122, 10, -4 }, { 26259, 10, -4 }, { 14745, 10, -4 }, { 14632, 10, -4 }, { 11146, 10, -4 }, { -435, 10, -4 }, { 11544, 10, -4 }, { -16905, 10, -4 }, { -20671, 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 "00AF82A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 511129, 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 { 50827, 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 13334746716802669987", "105312 117 15357699733590686002", "10613725 11 18335701628814994745", "10622 236 18266180526947081738", "10670039 82 14779537947053321998", "11069576 57 18340774745881570806", "11135609 201 9222360993813072534", "11796584 16 18131073752830934974", "12390115 104 15719677640815928673", "12596602 18 10592047942369037623", "12892183 10 12031523055205391522", "13627167 48 17095514063907725613", "13761468 95 18117836591544785917", "13782708 43 17273687853610623583", "13828863 39 8358249345996850786", "14251764 75 8934415438386420318", "14848178 5 16988850492046255951", "15003188 33 18334580152550666388", "15183329 4 18187362129828806079", "15188451 53 15698002933379067123", "15475509 8 17676774175655027141", "15530120 55 18191588764147947375", "15684389 69 9726761999782676185", "15880784 105 11887683866012381165", "16126227 98 8429724208005700346", "16760501 71 10159684794899125434", "17349148 13 15122959520531340961", "17857418 61 18201723946590091018", "18222031 100 16558758935541190504", "19377110 9 9007052448722648425", "19438510 23 8213556885058893046", "20028762 73 17703794683162663318", "21223535 225 17385434397815717228", "21315763 87 13326856651420927455", "21315764 119 18408323254837474231", "21458453 9 11311471620221656310", "21585480 29 12319153153542745620", "21968339 14 18194125333833074500", "22061861 79 18334857233712419702", "23559900 14 18040721406736617528", "3004659 81 18411418410714819762", "312425 54 13398371060961144031", "3459 83 18261396620077849221", "3663271 9 9871751295228454255", "38570 142 17458345204845845049", "392239 28 10447934979413249535", "397830 11 10375875173261455169", "4098825 35 18187091667575750971", "437795 70 17313105211736682348", "4394409 98 17774717580846947687", "439807 62 18341897454490607703", "44062 13 18130503141326050015", "46194498 28 16954243505512062410", "531348 171 18412262822976295351", "57307002 182 13973378268147364058", "59682541 52 18334289885675505462", "613672 6 16415484865127846793", "633830 44 17458621259167457913", "6443934 186 9799687116778846601", "960060 61 18336830887428486744", "9689198 14 16878232965884232189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52919, 10, -2 }, { 1867, 10, -2 }, { 279, 10, -2 }, { 202, 10, -2 }, { 431, 10, -2 }, { 103, 10, -2 }, { 82, 10, -2 }, { 672, 10, -2 }, { -1141, 10, -2 }, { -214, 10, -2 }, { -43, 10, -2 }, { 41, 10, -2 }, { -51, 10, -2 }, { -152, 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 { 1128696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 4, 255, 181, 100, 203, 161, 205, 123, 202, 113, 240, 73, 226, 63, 256, 115, 269, 165, 95, 239, 243, 22, 280, 250, 191, 59, 236, 206, 229, 213, 119, 224, 24, 150, 112, 249, 294, 145, 140, 125, 214, 111, 166, 96, 137, 210, 164, 241, 231, 209, 116, 6, 281, 144, 126, 291, 227, 32, 121, 276, 272, 170, 278, 92, 131, 40, 221, 68, 245, 61, 204, 199, 139, 163, 238, 53, 106, 107, 274, 246, 257, 72, 301, 262, 235, 258, 287, 56, 218, 279, 91, 102, 196, 289, 284, 190, 11, 120, 109, 104, 286, 146, 200, 252, 10, 260, 85, 189, 130, 288, 58, 299, 103, 117, 156, 105, 54, 30, 179, 254, 38, 177, 175, 39, 263, 134, 23, 193, 282, 265, 162, 37, 147, 97, 157, 51, 136, 50, 99, 186, 261, 197, 141, 158, 44, 18, 5, 42, 207, 285, 122, 79, 171, 167, 183, 266, 232, 98, 142, 296, 151, 87, 28, 110, 128, 295, 198, 46, 86, 178, 194, 14, 71, 36, 223, 78, 69, 43, 176, 82, 247, 273, 70, 159, 253, 192, 77, 208, 16, 174, 160, 270, 195, 64, 155, 152, 187, 237, 153, 19, 215, 292, 34, 62, 275, 48, 184, 25, 133, 148, 17, 293, 233, 185, 74, 201, 180, 132, 222, 83, 149, 27, 47, 300, 138, 216, 182, 114, 228, 219, 220, 234, 290, 242, 268, 67, 35, 12, 52, 188, 15, 60, 29, 75, 248, 7, 264, 271, 94, 33, 20, 108, 127, 244, 93, 143, 217, 80, 259, 76, 211, 41, 66, 225, 129, 84, 135, 3, 169, 154, 172, 267, 9, 124, 283, 45, 31, 277, 57, 230, 251, 65, 88, 168, 212, 173, 49, 297, 2, 118, 90, 8, 298, 81, 21, 55, 26, 13, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.12", "12 0.27", "13 0.27", "14 0.41", "15 -0.14", "16 0.41", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.3", "21 -0.15", "22 0.07", "23 -0.15", "24 0.19", "25 0.47", "26 0.16", "27 0.48", "3 -0.19", "39 0.4", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.87", "6 -0.62", "7 -0.57", "8 -0.56", "9 0.37" } }, { 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 { 52, 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 { "10", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "3 6 7 25 cation", "5 2 17 20 21 26 rings", "6 15 18 19 22 23 24 rings", "6 4 9 10 11 12 13 rings", "6 6 7 16 17 20 25 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }