PC-Compound ::= { id { id cid 221372 }, 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 }, element { cl, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 9, 47, 4, 5, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 14, 32, 12, 33, 34, 13, 35, 36, 15, 37, 38, 16, 39, 40, 17, 18, 41, 42, 43, 44, 45, 46, 19, 48, 20, 49, 21, 50, 21, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 6, bottom 14, below 32, 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 }, conformers { { x { { -68338, 10, -4 }, { -9326, 10, -4 }, { 1235, 10, -3 }, { 13946, 10, -4 }, { 2187, 10, -3 }, { -1354, 10, -4 }, { 25785, 10, -4 }, { 23726, 10, -4 }, { -10681, 10, -4 }, { 2751, 10, -3 }, { 33811, 10, -4 }, { 39561, 10, -4 }, { 35432, 10, -4 }, { -25165, 10, -4 }, { 4111, 10, -3 }, { 45691, 10, -4 }, { -34236, 10, -4 }, { -29445, 10, -4 }, { -47585, 10, -4 }, { -42795, 10, -4 }, { -51865, 10, -4 }, { 15178, 10, -4 }, { 5079, 10, -4 }, { 18634, 10, -4 }, { 31746, 10, -4 }, { -1797, 10, -4 }, { -4662, 10, -4 }, { 24215, 10, -4 }, { 35121, 10, -4 }, { 27274, 10, -4 }, { 14316, 10, -4 }, { -8212, 10, -4 }, { 28798, 10, -4 }, { 18431, 10, -4 }, { 3049, 10, -3 }, { 43517, 10, -4 }, { 38431, 10, -4 }, { 487, 10, -2 }, { 38571, 10, -4 }, { 2581, 10, -3 }, { 42567, 10, -4 }, { 32263, 10, -4 }, { 4979, 10, -3 }, { 42703, 10, -4 }, { 5552, 10, -3 }, { 46683, 10, -4 }, { -12565, 10, -4 }, { -31031, 10, -4 }, { -22799, 10, -4 }, { -54544, 10, -4 }, { -46005, 10, -4 } }, y { { -1052, 10, -4 }, { -6535, 10, -4 }, { 343, 10, -4 }, { 13847, 10, -4 }, { -881, 10, -3 }, { -4392, 10, -4 }, { 20792, 10, -4 }, { -213, 10, -2 }, { 1089, 10, -4 }, { 35069, 10, -4 }, { -30918, 10, -4 }, { 4193, 10, -3 }, { -43587, 10, -4 }, { 545, 10, -4 }, { 56231, 10, -4 }, { -53022, 10, -4 }, { 10007, 10, -4 }, { -9409, 10, -4 }, { 9515, 10, -4 }, { -9902, 10, -4 }, { -441, 10, -4 }, { 1376, 10, -3 }, { 19994, 10, -4 }, { -11524, 10, -4 }, { -42, 10, -2 }, { -15324, 10, -4 }, { -1466, 10, -4 }, { 21084, 10, -4 }, { 15332, 10, -4 }, { -18394, 10, -4 }, { -26699, 10, -4 }, { 11465, 10, -4 }, { 34876, 10, -4 }, { 40862, 10, -4 }, { -3363, 10, -3 }, { -25911, 10, -4 }, { 41997, 10, -4 }, { 36324, 10, -4 }, { -40942, 10, -4 }, { -48774, 10, -4 }, { 56509, 10, -4 }, { 622, 10, -2 }, { 60944, 10, -4 }, { -5611, 10, -3 }, { -48245, 10, -4 }, { -62015, 10, -4 }, { -15542, 10, -4 }, { 178, 10, -2 }, { -17109, 10, -4 }, { 16949, 10, -4 }, { -17744, 10, -4 } }, z { { -8908, 10, -4 }, { 20378, 10, -4 }, { -453, 10, -4 }, { -5718, 10, -4 }, { -677, 10, -3 }, { -2477, 10, -4 }, { 992, 10, -4 }, { 1832, 10, -4 }, { 8392, 10, -4 }, { -4237, 10, -4 }, { -4487, 10, -4 }, { 2192, 10, -4 }, { 391, 10, -3 }, { 4055, 10, -4 }, { -2732, 10, -4 }, { -2164, 10, -4 }, { 8827, 10, -4 }, { -473, 10, -3 }, { 4814, 10, -4 }, { -8744, 10, -4 }, { -3971, 10, -4 }, { -16633, 10, -4 }, { -3754, 10, -4 }, { -16909, 10, -4 }, { -7872, 10, -4 }, { -2103, 10, -4 }, { -12544, 10, -4 }, { 11852, 10, -4 }, { -723, 10, -4 }, { 11805, 10, -4 }, { 3282, 10, -4 }, { 1088, 10, -3 }, { -15128, 10, -4 }, { -2156, 10, -4 }, { -14583, 10, -4 }, { -551, 10, -3 }, { 13095, 10, -4 }, { -91, 10, -4 }, { 14075, 10, -4 }, { 473, 10, -3 }, { -13578, 10, -4 }, { -296, 10, -4 }, { 1983, 10, -4 }, { -12232, 10, -4 }, { -2806, 10, -4 }, { 3995, 10, -4 }, { 18653, 10, -4 }, { 15688, 10, -4 }, { -8508, 10, -4 }, { 8617, 10, -4 }, { -15552, 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 "000360BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 306161, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 18122343476420846902", "10759866 29 18200872997636298343", "11056379 131 17402905423508368070", "12107183 9 17910400494132476281", "12166972 35 18200308806363689715", "12516196 113 18193557770789183154", "12549972 3 17823159889649263745", "12788726 201 17324083629271577762", "13134695 92 18264779770180246334", "13533116 47 18409168797102967223", "13590594 115 18049452443456910601", "13955234 65 18410018753486467098", "15842332 3 17845394192469484345", "17492 89 18411138039613847571", "17539 30 17544757829316797918", "1813 80 18192421979255835394", "18335252 98 18264771151062123859", "20238998 120 18193833739833500588", "20832881 197 18044665195815317523", "21304303 282 17621871415905865678", "23559900 14 18410008806495528107", "283562 15 17612038071213398978", "3004659 81 17846783975320019183", "3627633 1 17834114139829938892", "4409770 3 17181656174132568420", "474 4 18191023598171066453", "53777708 50 18343869922452115051", "559249 180 18054785079969478391", "6058803 2 18202284706400062373", "67856867 119 18342452668658692105", "77188 2 18194401096375583190", "9971528 1 18338513024081125178", "9981440 41 18048597319868304280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42319, 10, -2 }, { 1289, 10, -2 }, { 713, 10, -2 }, { 102, 10, -2 }, { 1745, 10, -2 }, { 158, 10, -2 }, { -27, 10, -2 }, { -79, 10, -2 }, { 256, 10, -2 }, { -2317, 10, -2 }, { 53, 10, -2 }, { 67, 10, -2 }, { -1, 10, -1 }, { -72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 817427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2591, 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, 7, 16, 39, 28, 50, 43, 44, 42, 34, 27, 11, 30, 21, 14, 52, 47, 23, 36, 4, 35, 25, 37, 6, 51, 33, 3, 46, 20, 18, 38, 48, 24, 40, 15, 29, 41, 2, 13, 9, 31, 49, 12, 45, 17, 19, 26, 10, 32, 8, 5, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.18", "14 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.18", "3 -0.81", "4 0.27", "47 0.4", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "6 0.27", "9 0.42" } }, { 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 { 11, 10, 0 } }, { 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 { "6", "1 15 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 cation", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } }