PC-Compound ::= { id { id cid 4844064 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 26, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 20, 12, 13, 16, 27, 10, 12, 13, 23, 27, 31, 23, 28, 37, 11, 16, 38, 17, 39, 40, 14, 15, 15, 18, 19, 21, 22, 24, 41, 25, 42, 23, 43, 44, 29, 45, 30, 46, 25, 47, 48, 27, 28, 33, 34, 32, 49, 32, 50, 37, 51, 52, 53, 35, 54, 36, 55, 36, 56, 57 }, order { single, single, double, double, double, double, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 16, below 38, 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 }, conformers { { x { { 2882, 10, -4 }, { -16014, 10, -4 }, { -20759, 10, -4 }, { -9577, 10, -4 }, { 44773, 10, -4 }, { -18992, 10, -4 }, { 30124, 10, -4 }, { 31439, 10, -4 }, { 35376, 10, -4 }, { -21147, 10, -4 }, { -33685, 10, -4 }, { -16662, 10, -4 }, { -19009, 10, -4 }, { -14943, 10, -4 }, { -16361, 10, -4 }, { -8868, 10, -4 }, { -46383, 10, -4 }, { -12374, 10, -4 }, { -15285, 10, -4 }, { 14724, 10, -4 }, { -49899, 10, -4 }, { -5424, 10, -3 }, { 26077, 10, -4 }, { -11238, 10, -4 }, { -12678, 10, -4 }, { 46842, 10, -4 }, { 40599, 10, -4 }, { 41986, 10, -4 }, { -61614, 10, -4 }, { -65957, 10, -4 }, { 23547, 10, -4 }, { -69644, 10, -4 }, { 57401, 10, -4 }, { 4786, 10, -3 }, { 63154, 10, -4 }, { 58391, 10, -4 }, { 30156, 10, -4 }, { -22699, 10, -4 }, { -32176, 10, -4 }, { -35227, 10, -4 }, { -11267, 10, -4 }, { -16397, 10, -4 }, { 15955, 10, -4 }, { 14464, 10, -4 }, { -43893, 10, -4 }, { -51434, 10, -4 }, { -9215, 10, -4 }, { -11747, 10, -4 }, { -64509, 10, -4 }, { -72205, 10, -4 }, { 24087, 10, -4 }, { 12891, 10, -4 }, { -78771, 10, -4 }, { 61255, 10, -4 }, { 44251, 10, -4 }, { 7135, 10, -3 }, { 62873, 10, -4 } }, y { { 15333, 10, -4 }, { 5984, 10, -4 }, { -131, 10, -2 }, { 34647, 10, -4 }, { -5078, 10, -4 }, { 408, 10, -4 }, { 8544, 10, -4 }, { 9042, 10, -4 }, { 34995, 10, -4 }, { 13466, 10, -4 }, { 20124, 10, -4 }, { -1866, 10, -4 }, { -11334, 10, -4 }, { -16324, 10, -4 }, { -22049, 10, -4 }, { 224, 10, -2 }, { 1204, 10, -3 }, { -23911, 10, -4 }, { -3566, 10, -3 }, { 22861, 10, -4 }, { 3137, 10, -4 }, { 13708, 10, -4 }, { 12931, 10, -4 }, { -37729, 10, -4 }, { -43547, 10, -4 }, { -5217, 10, -4 }, { -674, 10, -4 }, { -161, 10, -4 }, { -432, 10, -3 }, { 6254, 10, -4 }, { 13418, 10, -4 }, { -2759, 10, -4 }, { -14401, 10, -4 }, { -4439, 10, -4 }, { -18569, 10, -4 }, { -13599, 10, -4 }, { 25444, 10, -4 }, { 12151, 10, -4 }, { 22582, 10, -4 }, { 29885, 10, -4 }, { -19442, 10, -4 }, { -40134, 10, -4 }, { 28743, 10, -4 }, { 29821, 10, -4 }, { 195, 10, -3 }, { 20683, 10, -4 }, { -44102, 10, -4 }, { -54322, 10, -4 }, { -11305, 10, -4 }, { 7464, 10, -4 }, { 5609, 10, -4 }, { 15147, 10, -4 }, { -8558, 10, -4 }, { -18394, 10, -4 }, { -647, 10, -4 }, { -25694, 10, -4 }, { -16849, 10, -4 } }, z { { -6145, 10, -4 }, { 20308, 10, -4 }, { -21643, 10, -4 }, { -6938, 10, -4 }, { 20296, 10, -4 }, { -2413, 10, -4 }, { 8127, 10, -4 }, { -1561, 10, -3 }, { 29301, 10, -4 }, { -8124, 10, -4 }, { -2263, 10, -4 }, { 11032, 10, -4 }, { -973, 10, -3 }, { 12418, 10, -4 }, { -136, 10, -4 }, { -6961, 10, -4 }, { -3688, 10, -4 }, { 23653, 10, -4 }, { -2119, 10, -4 }, { -5234, 10, -4 }, { 6316, 10, -4 }, { -14969, 10, -4 }, { -4465, 10, -4 }, { 21884, 10, -4 }, { 9122, 10, -4 }, { -2988, 10, -4 }, { 9621, 10, -4 }, { -15074, 10, -4 }, { 5003, 10, -4 }, { -16282, 10, -4 }, { 20242, 10, -4 }, { -6297, 10, -4 }, { -2793, 10, -4 }, { -27036, 10, -4 }, { -14788, 10, -4 }, { -269, 10, -2 }, { 25278, 10, -4 }, { -18918, 10, -4 }, { 8334, 10, -4 }, { -7074, 10, -4 }, { 33462, 10, -4 }, { -11926, 10, -4 }, { -14415, 10, -4 }, { 317, 10, -3 }, { 15272, 10, -4 }, { -22808, 10, -4 }, { 30454, 10, -4 }, { 8036, 10, -4 }, { 12799, 10, -4 }, { -25083, 10, -4 }, { 27923, 10, -4 }, { 1854, 10, -3 }, { -7315, 10, -4 }, { 6546, 10, -4 }, { -36567, 10, -4 }, { -1469, 10, -3 }, { -36244, 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 "0049EA2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985074, 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 { 50872, 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 { "11445158 3 13985756543596929233", "11578080 2 17771907400587388377", "11991303 11 17676211307934166771", "12106331 60 17386575794951085267", "12166972 35 16272208565996131808", "13533116 47 17704070715698098584", "13636023 51 18340492274498711164", "13782708 43 18060135431950512037", "15001296 14 17823140180139267900", "15131766 46 13913187780079518406", "15361156 5 18272086153943737964", "15840311 113 11386634158905136503", "17809404 112 17985267623462032888", "19311894 1 18269548498867039967", "19319366 153 16805319981558263160", "20197701 30 18337094749213711209", "21781051 124 18041007267207182163", "21792965 302 17096945770065840900", "21814621 53 16988841666648092339", "23559900 14 18341055215155263804", "3298306 158 18114170909686171927", "3383291 50 18410016524325158763", "3729539 64 18268714909169009643", "4015057 19 17775567558847890376", "404807 14 15909140888356217199", "4058900 60 17241893086532824297", "4173938 77 16805618013391313719", "437815 12 17988369182761050804", "563151 74 16844712274894245608", "6138700 20 18335143046954012125", "6679774 75 17603854598976921011", "77296 10 15481565087485094525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71217, 10, -2 }, { 1494, 10, -2 }, { 408, 10, -2 }, { 267, 10, -2 }, { 133, 10, -2 }, { 258, 10, -2 }, { 77, 10, -2 }, { 6, 10, -2 }, { -797, 10, -2 }, { 64, 10, -2 }, { 214, 10, -2 }, { -337, 10, -2 }, { -28, 10, -2 }, { 358, 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 { 1579647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3755, 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 { 1, 119, 182, 113, 484, 167, 323, 60, 149, 335, 401, 185, 403, 39, 325, 15, 189, 17, 102, 158, 391, 428, 160, 425, 120, 150, 34, 8, 410, 510, 361, 258, 48, 352, 266, 246, 320, 294, 471, 177, 6, 126, 62, 369, 50, 186, 78, 491, 181, 204, 529, 218, 398, 55, 122, 163, 327, 390, 162, 225, 497, 318, 84, 137, 411, 314, 46, 298, 36, 2, 18, 383, 346, 16, 209, 30, 238, 523, 7, 505, 12, 22, 457, 443, 257, 153, 262, 59, 376, 508, 65, 67, 213, 152, 329, 459, 532, 43, 45, 69, 96, 128, 190, 20, 324, 481, 264, 93, 29, 503, 49, 3, 74, 259, 107, 37, 91, 135, 226, 9, 109, 245, 13, 231, 434, 224, 165, 279, 420, 23, 373, 184, 97, 140, 24, 98, 309, 242, 53, 92, 5, 145, 212, 156, 25, 106, 136, 382, 42, 429, 539, 4, 358, 357, 292, 19, 416, 10, 87, 164, 297, 301, 540, 345, 172, 462, 478, 338, 253, 40, 129, 310, 179, 468, 68, 250, 502, 57, 509, 272, 114, 404, 73, 364, 263, 188, 214, 467, 54, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.43", "10 0.36", "11 0.14", "12 0.54", "13 0.54", "14 0.09", "15 0.09", "16 0.66", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.34", "21 -0.15", "22 -0.15", "23 0.45", "24 -0.15", "25 -0.15", "26 0.09", "27 0.54", "28 0.18", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.5", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.36", "4 -0.57", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.42", "7 -0.42", "8 -0.63", "9 -0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 acceptor", "5 6 12 13 14 15 rings", "6 14 15 18 19 24 25 rings", "6 17 21 22 29 30 32 rings", "6 26 28 33 34 35 36 rings", "6 7 8 23 26 27 28 rings" } } }, count { heavy-atom 37, 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 } }