PC-Compounds ::= { { id { id cid 9550998 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 15, 13, 21, 30, 23, 29, 10, 11, 13, 10, 15, 16, 20, 9, 12, 14, 37, 13, 38, 39, 40, 41, 12, 20, 17, 18, 42, 43, 19, 44, 45, 21, 46, 22, 47, 24, 25, 23, 23, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53, 31, 54, 55, 56, 57, 58, 32, 33, 34, 59, 35, 60, 36, 61, 36, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 14, below 37, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -30887, 10, -4 }, { -1658, 10, -3 }, { 25497, 10, -4 }, { 48959, 10, -4 }, { -23108, 10, -4 }, { -43969, 10, -4 }, { -5091, 10, -4 }, { -1199, 10, -4 }, { -8432, 10, -4 }, { -31936, 10, -4 }, { -20603, 10, -4 }, { -10259, 10, -4 }, { -16133, 10, -4 }, { 12267, 10, -4 }, { -40113, 10, -4 }, { -53079, 10, -4 }, { 12753, 10, -4 }, { 2397, 10, -3 }, { -65621, 10, -4 }, { -7401, 10, -4 }, { 25083, 10, -4 }, { 36299, 10, -4 }, { 36857, 10, -4 }, { -76627, 10, -4 }, { -66004, 10, -4 }, { -88247, 10, -4 }, { -77626, 10, -4 }, { -88747, 10, -4 }, { 59378, 10, -4 }, { 24985, 10, -4 }, { 68845, 10, -4 }, { 66643, 10, -4 }, { 7974, 10, -3 }, { 75447, 10, -4 }, { 88543, 10, -4 }, { 86396, 10, -4 }, { 793, 10, -4 }, { -142, 10, -3 }, { -15768, 10, -4 }, { -25889, 10, -4 }, { -34996, 10, -4 }, { -48629, 10, -4 }, { -34323, 10, -4 }, { -55927, 10, -4 }, { -48195, 10, -4 }, { 3761, 10, -4 }, { 23697, 10, -4 }, { 45214, 10, -4 }, { -7634, 10, -3 }, { -57494, 10, -4 }, { -96905, 10, -4 }, { -7803, 10, -3 }, { -97797, 10, -4 }, { 647, 10, -2 }, { 55532, 10, -4 }, { 25514, 10, -4 }, { 33476, 10, -4 }, { 15582, 10, -4 }, { 58129, 10, -4 }, { 81496, 10, -4 }, { 73772, 10, -4 }, { 97065, 10, -4 }, { 93247, 10, -4 } }, y { { 1805, 10, -4 }, { 18201, 10, -4 }, { -10402, 10, -4 }, { 1979, 10, -4 }, { 10713, 10, -4 }, { -2198, 10, -4 }, { 18668, 10, -4 }, { 26321, 10, -4 }, { 30415, 10, -4 }, { 726, 10, -4 }, { 10887, 10, -4 }, { 18032, 10, -4 }, { 19084, 10, -4 }, { 19749, 10, -4 }, { -8993, 10, -4 }, { -10643, 10, -4 }, { 7555, 10, -4 }, { 25995, 10, -4 }, { -13894, 10, -4 }, { 18386, 10, -4 }, { 1539, 10, -4 }, { 19978, 10, -4 }, { 7751, 10, -4 }, { -5498, 10, -4 }, { -25242, 10, -4 }, { -8509, 10, -4 }, { -28253, 10, -4 }, { -19887, 10, -4 }, { 4619, 10, -4 }, { -22197, 10, -4 }, { -702, 10, -3 }, { -17533, 10, -4 }, { -7188, 10, -4 }, { -28351, 10, -4 }, { -18007, 10, -4 }, { -28589, 10, -4 }, { 35756, 10, -4 }, { 34525, 10, -4 }, { 38281, 10, -4 }, { -8247, 10, -4 }, { 459, 10, -3 }, { -11622, 10, -4 }, { -1812, 10, -3 }, { -5506, 10, -4 }, { -19973, 10, -4 }, { 2445, 10, -4 }, { 3555, 10, -3 }, { 25311, 10, -4 }, { 3399, 10, -4 }, { -31959, 10, -4 }, { -1993, 10, -4 }, { -37134, 10, -4 }, { -22236, 10, -4 }, { 13752, 10, -4 }, { 6047, 10, -4 }, { -30868, 10, -4 }, { -22549, 10, -4 }, { -22629, 10, -4 }, { -1747, 10, -3 }, { 99, 10, -3 }, { -36594, 10, -4 }, { -18196, 10, -4 }, { -37015, 10, -4 } }, z { { 17754, 10, -4 }, { -28309, 10, -4 }, { -15422, 10, -4 }, { -7118, 10, -4 }, { -7054, 10, -4 }, { -5533, 10, -4 }, { 37348, 10, -4 }, { 3072, 10, -4 }, { -9684, 10, -4 }, { -13315, 10, -4 }, { 6799, 10, -4 }, { 11923, 10, -4 }, { -16017, 10, -4 }, { 318, 10, -4 }, { 6753, 10, -4 }, { -13298, 10, -4 }, { -6356, 10, -4 }, { 45, 10, -2 }, { -5629, 10, -4 }, { 25983, 10, -4 }, { -8879, 10, -4 }, { 1979, 10, -4 }, { -4712, 10, -4 }, { -665, 10, -3 }, { 2353, 10, -4 }, { 454, 10, -4 }, { 9455, 10, -4 }, { 8508, 10, -4 }, { 2259, 10, -4 }, { -7421, 10, -4 }, { 2465, 10, -4 }, { 11296, 10, -4 }, { -6175, 10, -4 }, { 11488, 10, -4 }, { -5983, 10, -4 }, { 2848, 10, -4 }, { 838, 10, -3 }, { -1705, 10, -3 }, { -7461, 10, -4 }, { -15234, 10, -4 }, { -23113, 10, -4 }, { 13015, 10, -4 }, { 4882, 10, -4 }, { -2258, 10, -3 }, { -16454, 10, -4 }, { -9619, 10, -4 }, { 9665, 10, -4 }, { 514, 10, -3 }, { -12876, 10, -4 }, { 3059, 10, -4 }, { -282, 10, -4 }, { 15694, 10, -4 }, { 14033, 10, -4 }, { -68, 10, -3 }, { 12452, 10, -4 }, { -1406, 10, -3 }, { -521, 10, -4 }, { -1834, 10, -4 }, { 18046, 10, -4 }, { -13108, 10, -4 }, { 18357, 10, -4 }, { -12714, 10, -4 }, { 2995, 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 "0091BC9600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1254276, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10625338 86 13326863206174634603", "10674148 151 17894624864632867281", "10904742 90 10303813180939743166", "11297750 10 18411690002382010625", "11456790 92 17988935500522772819", "11621639 179 10881669247964788527", "12013929 94 18411138001686771886", "12539745 222 18343023260050438793", "13150687 139 14056723464917679087", "13248334 5 18047473614806989556", "13560911 43 18334854996272120798", "13782708 43 18334570265456713068", "14068700 675 18201722855573874952", "14340393 91 17894344471386652788", "14359421 15 17821442443881555610", "14664723 55 8069745243601606570", "14705955 166 14548753780893892995", "15064981 194 12252202757061844653", "15064986 266 17821736013538632629", "15131766 46 9150881755512207056", "15198563 99 16660631939503473525", "15320294 125 17775001314675301845", "15510800 12 18336273400320609723", "18393751 57 12391516377464187429", "19841028 212 18411981399143566618", "20105231 36 17676775366584853811", "2026 5 18188484675862907490", "20691028 202 9943225049162192978", "21307412 95 17531254997461845243", "21344244 181 17822007665977294315", "21927370 108 17989489589325860600", "22223350 30 17628336470967909946", "22899556 105 17603856780561564899", "23576562 1 12180428866719875990", "392239 28 16558453254608776184", "406291 66 18411697669573172130", "439807 62 18334575754678027431", "4403749 210 10519980492072814053", "4461854 278 17704353281918750742", "54039377 194 18410293610129844246", "5470011 282 17749110023834174942", "5718773 13 18408601457434201146", "57527295 17 17459180781827206560", "5776283 40 8070022259753678102", "58260988 647 18334577988151114689", "6081469 158 18260266356431162023", "9896288 288 16987449603022541992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71216, 10, -2 }, { 2744, 10, -2 }, { 355, 10, -2 }, { 196, 10, -2 }, { 382, 10, -2 }, { 12, 10, -2 }, { -105, 10, -2 }, { 3492, 10, -2 }, { -11, 10, -1 }, { 14, 10, -1 }, { -62, 10, -2 }, { -111, 10, -2 }, { -115, 10, -2 }, { 18, 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 { 1537112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 431, 241, 192, 505, 756, 635, 417, 78, 613, 34, 718, 687, 711, 244, 207, 291, 632, 534, 496, 21, 432, 123, 286, 487, 334, 407, 190, 621, 737, 624, 679, 143, 340, 586, 669, 23, 411, 50, 37, 738, 607, 175, 320, 87, 126, 653, 694, 664, 423, 307, 657, 297, 634, 361, 205, 510, 569, 404, 636, 280, 468, 593, 32, 387, 690, 462, 189, 584, 56, 145, 17, 48, 68, 66, 465, 479, 261, 328, 304, 332, 215, 180, 7, 746, 484, 285, 308, 592, 124, 389, 284, 530, 115, 204, 464, 362, 237, 656, 108, 570, 202, 28, 251, 421, 255, 16, 209, 44, 562, 39, 276, 519, 148, 106, 51, 88, 403, 529, 8, 191, 474, 695, 160, 761, 72, 234, 278, 159, 317, 451, 576, 71, 395, 110, 75, 168, 20, 426, 57, 418, 114, 666, 355, 343, 327, 5, 566, 676, 616, 100, 652, 736, 147, 283, 517, 52, 248, 567, 139, 314, 524, 659, 107, 435, 128, 511, 6, 102, 516, 344, 196, 59, 654, 86, 239, 183, 721, 82, 461, 162, 281, 92, 195, 381, 112, 231, 63, 167, 187, 111, 341, 38, 93, 81, 40, 405, 360, 164, 109, 222, 118, 478, 3, 230, 595, 385, 131, 425, 604, 1, 266, 4, 172, 358, 129, 9, 74, 144, 539, 30, 500, 260, 80, 134, 27, 26, 408, 271, 233, 10, 122, 502, 31, 45, 138, 264, 228, 62, 176, 220, 219, 149, 77, 47, 14, 135, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.33", "10 0.57", "11 0.21", "12 -0.07", "13 0.57", "14 -0.14", "15 0.5", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.49", "21 0.08", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.42", "3 -0.36", "30 0.28", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.47", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.56", "8 0.28", "9 0.06" } }, { 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 { 82, 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 6 cation", "1 7 acceptor", "6 1 5 6 10 11 15 rings", "6 14 17 18 21 22 23 rings", "6 19 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings", "6 5 8 9 11 12 13 rings" } } }, count { heavy-atom 36, 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 } } }