PC-Compounds ::= { { id { id cid 11957262 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 15, 19, 28, 21, 29, 30, 33, 9, 14, 17, 15, 24, 43, 22, 25, 10, 13, 34, 11, 15, 35, 12, 16, 14, 18, 20, 22, 19, 36, 37, 38, 39, 21, 40, 21, 23, 41, 42, 25, 44, 26, 27, 45, 30, 46, 31, 47, 48, 49, 50, 51, 52, 53, 32, 32, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 35, 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 }, conformers { { x { { -25152, 10, -4 }, { 9152, 10, -4 }, { -29931, 10, -4 }, { -46604, 10, -4 }, { 69293, 10, -4 }, { -9992, 10, -4 }, { 22175, 10, -4 }, { -32007, 10, -4 }, { -3768, 10, -4 }, { -1474, 10, -4 }, { -13591, 10, -4 }, { -22008, 10, -4 }, { -11135, 10, -4 }, { -19256, 10, -4 }, { 1046, 10, -3 }, { -16368, 10, -4 }, { -6786, 10, -4 }, { -33082, 10, -4 }, { -27429, 10, -4 }, { -4143, 10, -4 }, { -35774, 10, -4 }, { -24876, 10, -4 }, { -11129, 10, -4 }, { 35334, 10, -4 }, { -24929, 10, -4 }, { 45864, 10, -4 }, { 3741, 10, -3 }, { -23952, 10, -4 }, { -58901, 10, -4 }, { 58836, 10, -4 }, { 50381, 10, -4 }, { 61095, 10, -4 }, { 82287, 10, -4 }, { 6074, 10, -4 }, { 477, 10, -4 }, { -9854, 10, -4 }, { -9849, 10, -4 }, { 4012, 10, -4 }, { -119, 10, -2 }, { -39712, 10, -4 }, { 668, 10, -3 }, { -31043, 10, -4 }, { 21442, 10, -4 }, { -5937, 10, -4 }, { -30841, 10, -4 }, { 44152, 10, -4 }, { 29654, 10, -4 }, { -2693, 10, -3 }, { -13038, 10, -4 }, { -27423, 10, -4 }, { -66539, 10, -4 }, { -62037, 10, -4 }, { -57927, 10, -4 }, { 52143, 10, -4 }, { 70904, 10, -4 }, { 83109, 10, -4 }, { 89387, 10, -4 }, { 85152, 10, -4 } }, y { { 2455, 10, -4 }, { -11954, 10, -4 }, { -3131, 10, -3 }, { -30626, 10, -4 }, { 1883, 10, -4 }, { 14437, 10, -4 }, { 443, 10, -4 }, { 36916, 10, -4 }, { 1675, 10, -3 }, { 3569, 10, -4 }, { -5316, 10, -4 }, { -5051, 10, -4 }, { 27019, 10, -4 }, { 4218, 10, -4 }, { -3661, 10, -4 }, { -14263, 10, -4 }, { 23923, 10, -4 }, { -13603, 10, -4 }, { -22731, 10, -4 }, { 35456, 10, -4 }, { -22394, 10, -4 }, { 28053, 10, -4 }, { 44709, 10, -4 }, { -4084, 10, -4 }, { 45034, 10, -4 }, { 1222, 10, -4 }, { -1372, 10, -3 }, { -44238, 10, -4 }, { -25669, 10, -4 }, { -3234, 10, -4 }, { -18178, 10, -4 }, { -12933, 10, -4 }, { -3121, 10, -4 }, { 21124, 10, -4 }, { 5829, 10, -4 }, { -1464, 10, -3 }, { 33944, 10, -4 }, { 23749, 10, -4 }, { 21406, 10, -4 }, { -13481, 10, -4 }, { 34944, 10, -4 }, { 21827, 10, -4 }, { 7572, 10, -4 }, { 51447, 10, -4 }, { 52065, 10, -4 }, { 8782, 10, -4 }, { -1825, 10, -3 }, { -49905, 10, -4 }, { -43413, 10, -4 }, { -49582, 10, -4 }, { -33383, 10, -4 }, { -16686, 10, -4 }, { -23475, 10, -4 }, { -25732, 10, -4 }, { -16841, 10, -4 }, { -13821, 10, -4 }, { 2036, 10, -4 }, { -762, 10, -4 } }, z { { 31795, 10, -4 }, { 12548, 10, -4 }, { -21358, 10, -4 }, { 843, 10, -4 }, { -11859, 10, -4 }, { 18816, 10, -4 }, { -2631, 10, -4 }, { -9663, 10, -4 }, { 5638, 10, -4 }, { -1994, 10, -4 }, { -1324, 10, -4 }, { 9873, 10, -4 }, { -2907, 10, -4 }, { 21153, 10, -4 }, { 3604, 10, -4 }, { -11759, 10, -4 }, { 29421, 10, -4 }, { 10553, 10, -4 }, { -11077, 10, -4 }, { -1136, 10, -3 }, { 66, 10, -4 }, { -2357, 10, -4 }, { -19037, 10, -4 }, { -67, 10, -4 }, { -17835, 10, -4 }, { -7335, 10, -4 }, { 9664, 10, -4 }, { -20613, 10, -4 }, { -4407, 10, -4 }, { -4801, 10, -4 }, { 12198, 10, -4 }, { 4966, 10, -4 }, { -8754, 10, -4 }, { 7872, 10, -4 }, { -12576, 10, -4 }, { -20463, 10, -4 }, { 26293, 10, -4 }, { 31154, 10, -4 }, { 38746, 10, -4 }, { 19171, 10, -4 }, { -12107, 10, -4 }, { 4002, 10, -4 }, { -9857, 10, -4 }, { -25756, 10, -4 }, { -23607, 10, -4 }, { -14954, 10, -4 }, { 1566, 10, -3 }, { -29477, 10, -4 }, { -20486, 10, -4 }, { -11713, 10, -4 }, { -3106, 10, -4 }, { 1005, 10, -4 }, { -15087, 10, -4 }, { 19804, 10, -4 }, { 7445, 10, -4 }, { -10945, 10, -4 }, { -15303, 10, -4 }, { 1551, 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 "00B6740E0000002A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1314651, 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 { 55854, 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 { "10483366 6 18337373969385547453", "11045515 52 18337101384141721853", "11101153 10 18115598170569714172", "11115154 58 18114173186383004967", "11297010 23 16239530801178080756", "11315621 246 18272657883179798486", "11578080 2 18200858669304353993", "11763715 3 18261406593250107788", "11991303 11 17972022657291138709", "12633046 712 17702943601080181634", "12788726 201 18115572773921203267", "13004483 165 18338226159020470335", "13009979 54 17843693398173703579", "13150687 139 17684079193428787149", "13690498 29 18411981369273870270", "13911987 19 18055065458869945320", "14068700 675 17916868049255409531", "14556957 393 18041292040444333900", "14674994 50 17703211993269699317", "14713325 29 18263073336945360343", "15131766 46 14276886353739376814", "15198563 99 18335416863935963117", "15276724 80 18334575720160260917", "15878777 1 11353862217747866785", "16087824 20 18262796265065112797", "17686467 74 18198340857450231664", "1813 80 18268439094985198927", "20101258 96 18261120693988109248", "21703447 108 18264197166841964200", "21716022 299 17762903568765985423", "23419403 2 17630863054299330233", "23559900 14 17977938314013182003", "255183 451 18122620819823726455", "3380486 77 18195824061874948199", "3552219 110 18127989678776510328", "376196 1 16814323641391673884", "394222 165 10811546751894753879", "4409770 3 18340195294425583509", "44249763 50 18339911638027972940", "469060 322 18337402598751416274", "497634 4 17917439735135082456", "5080951 261 18058149679591139890", "5171179 24 18339636849761980640", "531348 171 18264209102592911870", "5969126 39 18408601487335468260", "6677587 24 16017715389978558069" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63483, 10, -2 }, { 1316, 10, -2 }, { 551, 10, -2 }, { 226, 10, -2 }, { 3302, 10, -2 }, { 392, 10, -2 }, { 122, 10, -2 }, { -935, 10, -2 }, { -346, 10, -2 }, { -988, 10, -2 }, { -427, 10, -2 }, { -172, 10, -2 }, { 63, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 138418, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3437, 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 { 42, 80, 27, 62, 10, 145, 119, 93, 106, 116, 110, 52, 99, 121, 88, 69, 4, 112, 137, 63, 111, 50, 98, 24, 20, 115, 109, 113, 140, 144, 18, 126, 22, 82, 53, 85, 143, 129, 139, 127, 122, 107, 7, 2, 117, 96, 16, 132, 74, 67, 124, 89, 12, 39, 83, 72, 133, 19, 94, 59, 142, 91, 146, 128, 34, 21, 40, 100, 131, 90, 92, 138, 76, 5, 64, 136, 97, 17, 70, 141, 73, 120, 51, 37, 147, 23, 118, 11, 114, 8, 103, 134, 3, 28, 125, 123, 38, 135, 104, 130, 47, 26, 9, 77, 75, 32, 87, 108, 81, 95, 56, 29, 1, 25, 66, 36, 84, 44, 71, 49, 41, 15, 78, 30, 58, 101, 65, 43, 60, 13, 46, 31, 68, 57, 102, 61, 45, 86, 6, 79, 54, 105, 35, 14, 55, 48, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.2", "11 -0.14", "12 0.09", "13 -0.14", "14 0.54", "15 0.57", "16 -0.15", "17 0.3", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 0.16", "23 -0.15", "24 0.12", "25 0.16", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "54 0.15", "55 0.15", "6 -0.66", "7 -0.55", "8 -0.62", "9 0.44" } }, { 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 { 76, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "6 11 12 16 18 19 21 rings", "6 24 26 27 30 31 32 rings", "6 6 9 10 11 12 14 rings", "6 8 13 20 22 23 25 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }