PC-Compounds ::= { { id { id cid 60245650 }, 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 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 25, 19, 21, 22, 26, 29, 8, 10, 12, 22, 23, 44, 23, 24, 9, 13, 30, 11, 31, 32, 11, 14, 15, 16, 33, 34, 35, 36, 37, 17, 38, 18, 39, 19, 20, 18, 40, 41, 22, 21, 42, 43, 25, 26, 45, 27, 28, 46, 29, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, 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, 48 }, conformers { { x { { 32536, 10, -4 }, { -15928, 10, -4 }, { -3262, 10, -4 }, { 61365, 10, -4 }, { -29879, 10, -4 }, { 7829, 10, -4 }, { 261, 10, -2 }, { -32955, 10, -4 }, { -27214, 10, -4 }, { -26638, 10, -4 }, { -25154, 10, -4 }, { -3324, 10, -3 }, { -48053, 10, -4 }, { -24766, 10, -4 }, { -21799, 10, -4 }, { -28835, 10, -4 }, { -21459, 10, -4 }, { -1999, 10, -3 }, { -16061, 10, -4 }, { -3708, 10, -3 }, { -28756, 10, -4 }, { -3666, 10, -4 }, { 21274, 10, -4 }, { 39707, 10, -4 }, { 45007, 10, -4 }, { 47957, 10, -4 }, { 4324, 10, -3 }, { 5447, 10, -3 }, { 6525, 10, -3 }, { -28127, 10, -4 }, { -17536, 10, -4 }, { -33996, 10, -4 }, { -44032, 10, -4 }, { -28294, 10, -4 }, { -53412, 10, -4 }, { -52064, 10, -4 }, { -50373, 10, -4 }, { -25833, 10, -4 }, { -20572, 10, -4 }, { -19988, 10, -4 }, { -17376, 10, -4 }, { -47755, 10, -4 }, { -30325, 10, -4 }, { 6522, 10, -4 }, { 55243, 10, -4 }, { 3302, 10, -3 }, { 54682, 10, -4 }, { 75782, 10, -4 } }, y { { -31296, 10, -4 }, { -36271, 10, -4 }, { -381, 10, -3 }, { 5237, 10, -4 }, { 4407, 10, -4 }, { -23481, 10, -4 }, { -7147, 10, -4 }, { 2775, 10, -4 }, { 15352, 10, -4 }, { 17663, 10, -4 }, { 24676, 10, -4 }, { -5193, 10, -4 }, { 1604, 10, -4 }, { 24233, 10, -4 }, { 38108, 10, -4 }, { -18976, 10, -4 }, { 37822, 10, -4 }, { 44713, 10, -4 }, { -23076, 10, -4 }, { -30385, 10, -4 }, { -40643, 10, -4 }, { -16072, 10, -4 }, { -19221, 10, -4 }, { -7346, 10, -4 }, { -19535, 10, -4 }, { 4795, 10, -4 }, { 17196, 10, -4 }, { 2581, 10, -3 }, { 18059, 10, -4 }, { -6135, 10, -4 }, { 13073, 10, -4 }, { 19469, 10, -4 }, { -5017, 10, -4 }, { -2913, 10, -4 }, { 10208, 10, -4 }, { -7397, 10, -4 }, { 1004, 10, -4 }, { 1914, 10, -3 }, { 43373, 10, -4 }, { 43103, 10, -4 }, { 55258, 10, -4 }, { -31083, 10, -4 }, { -51077, 10, -4 }, { -33357, 10, -4 }, { -22123, 10, -4 }, { 19842, 10, -4 }, { 36348, 10, -4 }, { 20056, 10, -4 } }, z { { -5933, 10, -4 }, { 704, 10, -4 }, { 6443, 10, -4 }, { -2491, 10, -4 }, { 892, 10, -4 }, { 63, 10, -4 }, { 674, 10, -4 }, { -1335, 10, -3 }, { -20423, 10, -4 }, { 3128, 10, -4 }, { -8897, 10, -4 }, { 1108, 10, -3 }, { -15514, 10, -4 }, { 15191, 10, -4 }, { -922, 10, -3 }, { 6995, 10, -4 }, { 15047, 10, -4 }, { 2922, 10, -4 }, { 3956, 10, -4 }, { 5517, 10, -4 }, { 1677, 10, -4 }, { 3713, 10, -4 }, { -1259, 10, -4 }, { -169, 10, -3 }, { -5374, 10, -4 }, { -318, 10, -4 }, { 3315, 10, -4 }, { 3374, 10, -4 }, { -224, 10, -4 }, { -17529, 10, -4 }, { -25026, 10, -4 }, { -27954, 10, -4 }, { 13005, 10, -4 }, { 20597, 10, -4 }, { -11352, 10, -4 }, { -10751, 10, -4 }, { -262, 10, -2 }, { 24708, 10, -4 }, { -18621, 10, -4 }, { 24431, 10, -4 }, { 3009, 10, -4 }, { 7042, 10, -4 }, { -631, 10, -4 }, { -201, 10, -3 }, { -7707, 10, -4 }, { 5653, 10, -4 }, { 5744, 10, -4 }, { -1555, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397469200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591013, 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 { 50837, 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 { "100830 39 18409165537560386528", "10670039 82 18191322661682082460", "10816530 145 18264781041554279427", "11135609 149 16915684497058974636", "11488393 25 16530056463798301011", "11595378 159 17821719568240387434", "12107183 9 18045490916827968946", "13560911 43 18044370771992452560", "13561361 72 18196081373492453808", "14251764 38 18340765919438174086", "14790565 3 18052263895295730265", "15419008 145 18337378458027642648", "15961568 22 18194407912309483318", "16992787 43 18410005521626171149", "16994733 274 16155101683520945965", "19611394 137 17394460533813985610", "20764821 26 18123189271266263156", "21033648 144 18342181059596530318", "21049683 271 17614288088198716739", "21095088 737 18338508660357299253", "22907989 373 18341601604036408531", "22956985 138 16457433724693476490", "25019877 29 16842500112954414647", "3380486 145 18264783219376835667", "4144715 1 18336553725232808370", "469060 322 18193011523519594666", "4756261 7 18126877957353609361", "497634 4 17845389871353043963", "50150288 127 16700921322078101792", "508706 21 18412545388563690080", "57527585 103 17097518589321169931", "6371009 1 18121197814989277538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1243, 10, -2 }, { 607, 10, -2 }, { 127, 10, -2 }, { 226, 10, -1 }, { 105, 10, -2 }, { -26, 10, -2 }, { 428, 10, -2 }, { -142, 10, -2 }, { -419, 10, -2 }, { 88, 10, -2 }, { -17, 10, -1 }, { 76, 10, -2 }, { 119, 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 { 1248004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 20, 96, 54, 44, 281, 162, 399, 118, 186, 425, 239, 410, 478, 321, 362, 351, 26, 313, 327, 187, 188, 103, 48, 165, 308, 219, 121, 303, 7, 497, 112, 138, 496, 383, 99, 474, 175, 358, 248, 369, 401, 174, 440, 247, 33, 302, 123, 267, 211, 455, 64, 179, 197, 57, 385, 443, 49, 468, 31, 198, 348, 268, 214, 273, 366, 486, 32, 45, 423, 372, 215, 9, 168, 320, 245, 183, 89, 271, 83, 459, 354, 384, 449, 503, 40, 47, 58, 159, 55, 182, 326, 114, 305, 279, 148, 41, 5, 329, 69, 505, 210, 309, 60, 479, 312, 324, 173, 59, 152, 61, 492, 108, 2, 79, 285, 339, 132, 209, 470, 346, 233, 22, 296, 192, 125, 38, 420, 77, 333, 136, 39, 27, 262, 256, 276, 85, 367, 127, 171, 345, 124, 389, 201, 130, 282, 52, 142, 91, 68, 34, 43, 6, 290, 191, 184, 71, 212, 228, 56, 392, 207, 80, 421, 163, 144, 222, 16, 180, 24, 111, 141, 137, 196, 292, 46, 397, 10, 388, 78, 322, 30, 176, 288, 4, 113, 81, 73, 490, 13, 84, 251, 23, 110, 298, 391, 25, 21, 37, 135, 316, 304, 14, 8, 169 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.1", "11 -0.14", "12 0.55", "14 -0.15", "15 -0.15", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.05", "2 -0.28", "20 -0.15", "21 -0.01", "22 0.71", "23 0.44", "24 0.23", "25 -0.11", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.84", "6 -0.49", "7 -0.57", "8 0.37", "9 0.14" } }, { 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 { 66, 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 cation", "1 6 donor", "5 1 7 23 24 25 rings", "5 2 16 19 20 21 rings", "5 4 26 27 28 29 rings", "5 5 8 9 10 11 rings", "6 10 11 14 15 17 18 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 3 } } }