PC-Compounds ::= { { id { id cid 2973195 }, 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 }, element { f, f, f, 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, 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, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 16, 17, 19, 20, 26, 11, 12, 19, 14, 18, 21, 26, 27, 49, 16, 34, 35, 17, 36, 37, 15, 18, 20, 15, 22, 23, 38, 39, 40, 41, 42, 20, 26, 43, 44, 24, 45, 25, 46, 25, 47, 48, 28, 29, 30, 50, 31, 51, 32, 33, 32, 53, 52 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -82487, 10, -4 }, { -76968, 10, -4 }, { -72641, 10, -4 }, { 31518, 10, -4 }, { 48979, 10, -4 }, { 55523, 10, -4 }, { -7107, 10, -4 }, { 43568, 10, -4 }, { 11368, 10, -4 }, { -24464, 10, -4 }, { 41202, 10, -4 }, { 44382, 10, -4 }, { 32482, 10, -4 }, { 16785, 10, -4 }, { 30243, 10, -4 }, { 29442, 10, -4 }, { 32471, 10, -4 }, { 20909, 10, -4 }, { 46027, 10, -4 }, { 45014, 10, -4 }, { -2391, 10, -4 }, { 10863, 10, -4 }, { 38199, 10, -4 }, { 1895, 10, -3 }, { 32411, 10, -4 }, { -11366, 10, -4 }, { -35745, 10, -4 }, { -48075, 10, -4 }, { -34212, 10, -4 }, { -5919, 10, -3 }, { -45326, 10, -4 }, { -57816, 10, -4 }, { -72547, 10, -4 }, { 50371, 10, -4 }, { 3946, 10, -3 }, { 44936, 10, -4 }, { 53705, 10, -4 }, { 28445, 10, -4 }, { 20027, 10, -4 }, { 33686, 10, -4 }, { 23101, 10, -4 }, { 18493, 10, -4 }, { -6108, 10, -4 }, { -2537, 10, -4 }, { 388, 10, -4 }, { 48708, 10, -4 }, { 14658, 10, -4 }, { 38497, 10, -4 }, { -26309, 10, -4 }, { -49158, 10, -4 }, { -24911, 10, -4 }, { -66353, 10, -4 }, { -44268, 10, -4 } }, y { { 974, 10, -3 }, { -7872, 10, -4 }, { 11932, 10, -4 }, { 43612, 10, -4 }, { 12455, 10, -4 }, { -58, 10, -2 }, { -2994, 10, -4 }, { 22613, 10, -4 }, { -13893, 10, -4 }, { -5716, 10, -4 }, { 21364, 10, -4 }, { 36353, 10, -4 }, { -9032, 10, -4 }, { -24791, 10, -4 }, { -21899, 10, -4 }, { 30111, 10, -4 }, { 44434, 10, -4 }, { -4239, 10, -4 }, { 12033, 10, -4 }, { -1523, 10, -4 }, { -12655, 10, -4 }, { -36863, 10, -4 }, { -31512, 10, -4 }, { -46246, 10, -4 }, { -43632, 10, -4 }, { -6542, 10, -4 }, { -63, 10, -3 }, { -601, 10, -4 }, { 4226, 10, -4 }, { 4424, 10, -4 }, { 9251, 10, -4 }, { 935, 10, -3 }, { 454, 10, -3 }, { 24822, 10, -4 }, { 11031, 10, -4 }, { 36587, 10, -4 }, { 40525, 10, -4 }, { 30132, 10, -4 }, { 26403, 10, -4 }, { 54971, 10, -4 }, { 40882, 10, -4 }, { 5114, 10, -4 }, { -22548, 10, -4 }, { -6305, 10, -4 }, { -38985, 10, -4 }, { -29697, 10, -4 }, { -55723, 10, -4 }, { -51084, 10, -4 }, { -9118, 10, -4 }, { -4435, 10, -4 }, { 4491, 10, -4 }, { 13306, 10, -4 }, { 1309, 10, -3 } }, z { { -1994, 10, -4 }, { 9397, 10, -4 }, { 1727, 10, -3 }, { -1247, 10, -3 }, { 22326, 10, -4 }, { -158, 10, -4 }, { -9103, 10, -4 }, { 1851, 10, -4 }, { 8132, 10, -4 }, { 6483, 10, -4 }, { -12557, 10, -4 }, { 673, 10, -3 }, { 4579, 10, -4 }, { 1695, 10, -4 }, { -664, 10, -4 }, { -1672, 10, -3 }, { 1781, 10, -4 }, { 9917, 10, -4 }, { 10456, 10, -4 }, { 4569, 10, -4 }, { 1244, 10, -3 }, { -2179, 10, -4 }, { -7208, 10, -4 }, { -8655, 10, -4 }, { -11141, 10, -4 }, { 184, 10, -3 }, { -383, 10, -4 }, { 5924, 10, -4 }, { -13264, 10, -4 }, { -842, 10, -4 }, { -2003, 10, -3 }, { -13819, 10, -4 }, { 5797, 10, -4 }, { -17475, 10, -4 }, { -15611, 10, -4 }, { 17658, 10, -4 }, { 2748, 10, -4 }, { -27618, 10, -4 }, { -12494, 10, -4 }, { 4476, 10, -4 }, { 6234, 10, -4 }, { 14798, 10, -4 }, { 15296, 10, -4 }, { 21376, 10, -4 }, { -331, 10, -4 }, { -9255, 10, -4 }, { -11806, 10, -4 }, { -16195, 10, -4 }, { 15897, 10, -4 }, { 1604, 10, -3 }, { -18742, 10, -4 }, { -19253, 10, -4 }, { -30136, 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 "002D5E0B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664926, 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 { 50841, 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 { "10411042 1 17837776626085353246", "10673678 19 18341054128485859321", "10675989 125 18271805782737342480", "12730499 353 18411417276395600018", "14294032 229 17979642556460975114", "14790565 3 18052257585603630626", "15081414 286 18337107860978836492", "15183329 4 13254805654932794169", "15392192 104 17824280387241705481", "15419008 47 17823135623347668374", "15448158 71 17610624490107500840", "16988056 13 18338232640468849420", "17844677 252 18268150851672532591", "17899979 129 18338806714472664612", "19319366 153 18130496505110941046", "19427546 62 18411419544069812538", "1979834 28 18334572456159299884", "20715895 44 18339637953842194008", "21033648 29 18127954499490523960", "21049683 271 18267591196339576318", "21716022 299 15193904254330967654", "22149856 69 18341906182227598643", "23081809 10 17346306061160888047", "23522609 53 17417826024056389633", "23559900 14 18410856525317663266", "255183 451 17842848720088746398", "3178227 256 18334852806350100298", "335507 130 18341049705408470575", "34797466 226 18335138662125088635", "376196 1 18189894395650268346", "394071 54 18408041788872769201", "397830 11 18041571342568408539", "4066623 53 18195541294751314182", "4144715 1 18261401001693629441", "44317340 157 18412543193772078983", "46194498 28 18261956254179134511", "5109719 28 18259992582731785289", "5951187 136 18057895821460442636", "6609424 69 17604137152000686676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61888, 10, -2 }, { 1812, 10, -2 }, { 56, 10, -1 }, { 153, 10, -2 }, { 4389, 10, -2 }, { 39, 10, -2 }, { -14, 10, -2 }, { -938, 10, -2 }, { 281, 10, -2 }, { -1276, 10, -2 }, { -212, 10, -2 }, { 3, 10, -1 }, { -64, 10, -2 }, { 103, 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 { 1352884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3372, 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, 189, 40, 64, 135, 49, 86, 138, 171, 127, 133, 13, 46, 207, 69, 58, 124, 84, 80, 129, 214, 29, 17, 103, 156, 110, 188, 149, 167, 153, 56, 104, 38, 125, 112, 9, 83, 61, 179, 185, 41, 186, 137, 68, 209, 212, 45, 66, 170, 160, 120, 36, 105, 3, 161, 191, 12, 32, 205, 113, 204, 200, 63, 178, 98, 119, 21, 99, 67, 148, 159, 52, 162, 44, 210, 155, 55, 195, 111, 130, 102, 208, 158, 202, 95, 199, 30, 163, 154, 73, 39, 78, 18, 19, 181, 182, 174, 91, 51, 33, 176, 72, 54, 114, 165, 22, 144, 81, 211, 166, 164, 180, 173, 136, 25, 150, 93, 201, 145, 187, 169, 37, 57, 196, 122, 107, 27, 96, 15, 82, 116, 184, 85, 60, 168, 24, 53, 35, 106, 31, 48, 177, 213, 192, 190, 139, 157, 141, 183, 140, 11, 77, 79, 172, 146, 134, 206, 142, 7, 75, 70, 128, 108, 143, 194, 147, 20, 26, 4, 193, 152, 175, 62, 117, 59, 6, 47, 90, 198, 109, 118, 8, 97, 121, 42, 215, 23, 89, 132, 76, 65, 71, 126, 87, 88, 2, 74, 115, 203, 100, 28, 101, 94, 16, 34, 10, 131, 151, 123, 14, 5, 197, 92, 50, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.34", "10 -0.55", "11 0.3", "12 0.3", "13 -0.09", "14 -0.15", "16 0.28", "17 0.28", "18 -0.3", "19 0.63", "2 -0.34", "20 0.66", "21 0.32", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.57", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 1.16", "4 -0.56", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.57", "8 -0.66", "9 0.05" } }, { 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 { 92, 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 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "5 9 13 14 15 18 rings", "6 14 15 22 23 24 25 rings", "6 27 28 29 30 31 32 rings", "6 4 8 11 12 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }