PC-Compounds ::= { { id { id cid 4836130 }, 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 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 18, 15, 12, 13, 19, 29, 12, 13, 14, 8, 10, 15, 18, 18, 22, 36, 11, 12, 30, 13, 31, 32, 16, 17, 19, 33, 20, 34, 21, 21, 35, 37, 23, 24, 25, 38, 26, 39, 27, 28, 27, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 30, 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 }, conformers { { x { { 42111, 10, -4 }, { 3906, 10, -3 }, { -3984, 10, -4 }, { -4526, 10, -4 }, { -39852, 10, -4 }, { -8203, 10, -4 }, { 22401, 10, -4 }, { 20541, 10, -4 }, { 31161, 10, -4 }, { 12514, 10, -4 }, { 1072, 10, -3 }, { -871, 10, -4 }, { -1621, 10, -4 }, { -21015, 10, -4 }, { 33718, 10, -4 }, { -24253, 10, -4 }, { -30294, 10, -4 }, { 2986, 10, -3 }, { -36716, 10, -4 }, { -42756, 10, -4 }, { -45968, 10, -4 }, { 22654, 10, -4 }, { 9006, 10, -4 }, { 27689, 10, -4 }, { 531, 10, -4 }, { 19214, 10, -4 }, { 5636, 10, -4 }, { -13988, 10, -4 }, { -52766, 10, -4 }, { 14861, 10, -4 }, { 19275, 10, -4 }, { 8694, 10, -4 }, { -17147, 10, -4 }, { -28283, 10, -4 }, { -49983, 10, -4 }, { 39773, 10, -4 }, { -55825, 10, -4 }, { 4591, 10, -4 }, { 38254, 10, -4 }, { 2319, 10, -3 }, { -841, 10, -4 }, { -15375, 10, -4 }, { -19542, 10, -4 }, { -18401, 10, -4 }, { -5395, 10, -3 }, { -60737, 10, -4 }, { -53556, 10, -4 } }, y { { -8537, 10, -4 }, { -38274, 10, -4 }, { -2812, 10, -3 }, { -7777, 10, -4 }, { 2012, 10, -4 }, { -16273, 10, -4 }, { -18626, 10, -4 }, { -4927, 10, -4 }, { 14969, 10, -4 }, { -26906, 10, -4 }, { -23262, 10, -4 }, { -23974, 10, -4 }, { -14699, 10, -4 }, { -10567, 10, -4 }, { -22713, 10, -4 }, { -7016, 10, -4 }, { -8523, 10, -4 }, { 1478, 10, -4 }, { -1446, 10, -4 }, { -2953, 10, -4 }, { 585, 10, -4 }, { 24853, 10, -4 }, { 22245, 10, -4 }, { 37476, 10, -4 }, { 32102, 10, -4 }, { 47332, 10, -4 }, { 44646, 10, -4 }, { 29237, 10, -4 }, { 7658, 10, -4 }, { -37524, 10, -4 }, { -17926, 10, -4 }, { -32182, 10, -4 }, { -8143, 10, -4 }, { -11445, 10, -4 }, { -1439, 10, -4 }, { 18454, 10, -4 }, { 4847, 10, -4 }, { 12761, 10, -4 }, { 39713, 10, -4 }, { 57097, 10, -4 }, { 52423, 10, -4 }, { 21543, 10, -4 }, { 38134, 10, -4 }, { 25783, 10, -4 }, { 17187, 10, -4 }, { 55, 10, -3 }, { 9808, 10, -4 } }, z { { -14536, 10, -4 }, { -11211, 10, -4 }, { -11883, 10, -4 }, { 29984, 10, -4 }, { -23524, 10, -4 }, { 8182, 10, -4 }, { -1342, 10, -4 }, { -722, 10, -4 }, { -8455, 10, -4 }, { 5446, 10, -4 }, { 20056, 10, -4 }, { -79, 10, -3 }, { 20319, 10, -4 }, { 5238, 10, -4 }, { -8476, 10, -4 }, { -7874, 10, -4 }, { 1547, 10, -3 }, { -7035, 10, -4 }, { -10739, 10, -4 }, { 12606, 10, -4 }, { -498, 10, -4 }, { -3382, 10, -4 }, { -1628, 10, -4 }, { 3, 10, -4 }, { 3432, 10, -4 }, { 5064, 10, -4 }, { 6778, 10, -4 }, { 526, 10, -3 }, { -25743, 10, -4 }, { 4384, 10, -4 }, { 24294, 10, -4 }, { 26087, 10, -4 }, { -1601, 10, -3 }, { 2573, 10, -3 }, { 20573, 10, -4 }, { -12562, 10, -4 }, { -2019, 10, -4 }, { -4536, 10, -4 }, { -1269, 10, -4 }, { 7672, 10, -4 }, { 10737, 10, -4 }, { 12921, 10, -4 }, { 841, 10, -3 }, { -4146, 10, -4 }, { -20474, 10, -4 }, { -23314, 10, -4 }, { -3645, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0049CB2200000036" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9507, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50748, 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 { "10256941 240 16975027676797104161", "10653451 467 16893986012568125027", "10675989 125 18338505439533682781", "12156800 1 17831556714375290696", "12769317 202 18186514397715996359", "12788726 201 17616806635582944081", "13140716 1 18050576436983309744", "138480 1 18339936960490245624", "14150022 121 17107861425185858970", "14251757 17 18333452066668987433", "14537116 161 17832672731942869397", "17974551 9 17170933028453729832", "19930381 70 18195820775950224819", "20764821 26 17979082909237294420", "20775438 99 17767081601662875023", "21857420 4 17111512915959575469", "22122407 14 18196960824271125817", "23536364 44 17973727978261214502", "238 59 18266164197074629541", "3298306 158 18189605219612709029", "3493558 16 15155225823004204415", "3524813 1 17967535683350269359", "354706 35 17615664659661382565", "3610482 184 17109639314134604422", "463206 1 17977106755908451892", "5171179 24 18057322791708673234", "5969126 39 18053388700329011862", "7399639 24 17544493301954516162", "9981440 41 17621315067069290952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56697, 10, -2 }, { 818, 10, -2 }, { 589, 10, -2 }, { 205, 10, -2 }, { 617, 10, -2 }, { 745, 10, -2 }, { -19, 10, -2 }, { -332, 10, -2 }, { 546, 10, -2 }, { -634, 10, -2 }, { -88, 10, -2 }, { 199, 10, -2 }, { -107, 10, -2 }, { 102, 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 { 1211213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3173, 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 { 54, 358, 425, 414, 209, 298, 409, 218, 412, 121, 486, 651, 133, 197, 607, 630, 60, 534, 614, 569, 526, 344, 271, 718, 677, 120, 213, 713, 422, 610, 764, 137, 657, 740, 9, 231, 751, 100, 757, 376, 31, 124, 211, 131, 219, 459, 561, 525, 642, 350, 2, 70, 673, 617, 129, 715, 208, 580, 326, 659, 508, 240, 431, 22, 529, 77, 711, 434, 606, 566, 36, 307, 202, 5, 207, 337, 482, 744, 668, 523, 447, 546, 170, 203, 635, 574, 485, 212, 268, 405, 588, 530, 426, 96, 125, 737, 637, 605, 112, 362, 11, 198, 280, 492, 341, 509, 246, 528, 55, 449, 130, 701, 349, 695, 66, 748, 339, 762, 221, 698, 21, 346, 490, 92, 50, 334, 453, 432, 705, 430, 282, 332, 560, 210, 308, 427, 527, 191, 287, 65, 251, 113, 402, 685, 311, 52, 662, 8, 158, 632, 750, 39, 407, 47, 151, 364, 1, 476, 627, 669, 613, 330, 442, 629, 536, 3, 360, 10, 372, 267, 117, 214, 265, 707, 91, 553, 540, 458, 57, 392, 127, 450, 103, 354, 220, 469, 328, 473, 183, 190, 44, 378, 82, 236, 20, 742, 375, 148, 542, 7, 329, 159, 511, 43, 53, 370, 692, 171, 228, 489, 456, 494, 439, 327, 59, 179, 48, 16, 342, 64, 147, 269, 279, 696, 443, 49, 61, 98, 173, 23, 227, 217, 674, 27, 115, 62, 488, 709, 72, 689, 335, 216, 105, 68, 186, 25, 421, 262, 81, 80, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 0.36", "11 0.06", "12 0.57", "13 0.57", "14 0.12", "15 0.58", "16 -0.15", "17 -0.15", "18 0.64", "19 0.08", "2 -0.38", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.28", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 -0.24", "7 -0.3", "8 -0.51", "9 -0.55" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 donor", "3 8 9 18 cation", "5 1 7 8 15 18 rings", "5 6 10 11 12 13 rings", "6 14 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 8 } } }