PC-Compounds ::= { { id { id cid 21950 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 20, 12, 8, 9, 11, 16, 22, 49, 6, 7, 10, 12, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 14, 15, 13, 36, 37, 16, 38, 39, 17, 40, 18, 41, 42, 43, 19, 44, 19, 45, 46, 21, 47, 48, 50, 51, 52, 23, 24, 25, 53, 26, 54, 27, 55, 27, 56, 57 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 54, 55, 56, 57 }, conformers { { x { { 49631, 10, -4 }, { 39248, 10, -4 }, { -61, 10, -3 }, { -48983, 10, -4 }, { 28457, 10, -4 }, { 17063, 10, -4 }, { 22775, 10, -4 }, { 4067, 10, -4 }, { 9394, 10, -4 }, { 34424, 10, -4 }, { -13356, 10, -4 }, { 39548, 10, -4 }, { -24812, 10, -4 }, { 40027, 10, -4 }, { 34247, 10, -4 }, { -38417, 10, -4 }, { 45449, 10, -4 }, { 3967, 10, -3 }, { 45271, 10, -4 }, { 60834, 10, -4 }, { 71085, 10, -4 }, { -62365, 10, -4 }, { -66259, 10, -4 }, { -71943, 10, -4 }, { -79728, 10, -4 }, { -85412, 10, -4 }, { -89304, 10, -4 }, { 19976, 10, -4 }, { 14876, 10, -4 }, { 2117, 10, -3 }, { 29942, 10, -4 }, { 5556, 10, -4 }, { -3258, 10, -4 }, { 1045, 10, -3 }, { 5891, 10, -4 }, { -1322, 10, -3 }, { -15373, 10, -4 }, { -24944, 10, -4 }, { -23393, 10, -4 }, { 4035, 10, -3 }, { 30474, 10, -4 }, { -38227, 10, -4 }, { -40111, 10, -4 }, { 49832, 10, -4 }, { 39632, 10, -4 }, { 4952, 10, -3 }, { 57505, 10, -4 }, { 65255, 10, -4 }, { -46561, 10, -4 }, { 6675, 10, -3 }, { 74369, 10, -4 }, { 79809, 10, -4 }, { -59146, 10, -4 }, { -69051, 10, -4 }, { -82766, 10, -4 }, { -92871, 10, -4 }, { -99792, 10, -4 } }, y { { 13731, 10, -4 }, { 22542, 10, -4 }, { 5355, 10, -4 }, { 6126, 10, -4 }, { 5196, 10, -4 }, { 7119, 10, -4 }, { 9802, 10, -4 }, { 197, 10, -4 }, { 3197, 10, -4 }, { -895, 10, -3 }, { -796, 10, -4 }, { 14911, 10, -4 }, { 5696, 10, -4 }, { -13818, 10, -4 }, { -16928, 10, -4 }, { -234, 10, -4 }, { -26665, 10, -4 }, { -29774, 10, -4 }, { -34642, 10, -4 }, { 2239, 10, -3 }, { 19882, 10, -4 }, { 2714, 10, -4 }, { -7387, 10, -4 }, { 9379, 10, -4 }, { -10824, 10, -4 }, { 5941, 10, -4 }, { -4161, 10, -4 }, { 3498, 10, -4 }, { 17822, 10, -4 }, { 20689, 10, -4 }, { 8241, 10, -4 }, { -10672, 10, -4 }, { 2147, 10, -4 }, { -7496, 10, -4 }, { 7801, 10, -4 }, { -11667, 10, -4 }, { 867, 10, -4 }, { 16501, 10, -4 }, { 4547, 10, -4 }, { -7759, 10, -4 }, { -13584, 10, -4 }, { -1099, 10, -3 }, { 1109, 10, -4 }, { -30448, 10, -4 }, { -35955, 10, -4 }, { -44633, 10, -4 }, { 32822, 10, -4 }, { 20343, 10, -4 }, { 1354, 10, -3 }, { 2171, 10, -3 }, { 9436, 10, -4 }, { 26349, 10, -4 }, { -12831, 10, -4 }, { 1727, 10, -3 }, { -18688, 10, -4 }, { 11129, 10, -4 }, { -6837, 10, -4 } }, z { { 387, 10, -3 }, { -1479, 10, -3 }, { 4971, 10, -4 }, { -3031, 10, -4 }, { -1786, 10, -4 }, { -1215, 10, -3 }, { 11906, 10, -4 }, { -794, 10, -3 }, { 15483, 10, -4 }, { -2193, 10, -4 }, { 8659, 10, -4 }, { -5231, 10, -4 }, { 87, 10, -3 }, { -14003, 10, -4 }, { 9249, 10, -4 }, { 4473, 10, -4 }, { -14373, 10, -4 }, { 8877, 10, -4 }, { -2933, 10, -4 }, { 1793, 10, -4 }, { 12645, 10, -4 }, { -1881, 10, -4 }, { 6916, 10, -4 }, { -9525, 10, -4 }, { 8069, 10, -4 }, { -8371, 10, -4 }, { 426, 10, -4 }, { -22085, 10, -4 }, { -1344, 10, -3 }, { 11639, 10, -4 }, { 20068, 10, -4 }, { -7575, 10, -4 }, { -15837, 10, -4 }, { 1752, 10, -3 }, { 2481, 10, -3 }, { 7154, 10, -4 }, { 19324, 10, -4 }, { 2837, 10, -4 }, { -9935, 10, -4 }, { -23015, 10, -4 }, { 18824, 10, -4 }, { 2333, 10, -4 }, { 15226, 10, -4 }, { -23562, 10, -4 }, { 17809, 10, -4 }, { -3213, 10, -4 }, { 2181, 10, -4 }, { -8022, 10, -4 }, { -9516, 10, -4 }, { 22533, 10, -4 }, { 12499, 10, -4 }, { 11359, 10, -4 }, { 13057, 10, -4 }, { -16421, 10, -4 }, { 14917, 10, -4 }, { -14321, 10, -4 }, { 1323, 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 "000055BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727921, 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 { 35522, 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 { "10299344 5 14333135191463790773", "11135609 127 18265892643304438060", "11475781 23 17385725807357244523", "12166972 35 18261398828202930941", "13073987 5 18342742884221216249", "13533116 47 18273213080031142491", "1361 4 18341332279833830415", "13782708 43 18272930489095988911", "13835254 42 18339924814012529040", "14118638 360 18201725033016785977", "14251764 18 16845574223448791097", "14461889 52 18188211017040185107", "14512766 119 18043522829970045293", "14675020 138 17603859010150679954", "15183329 4 17458350698166889143", "15352257 5 18343302587812559271", "15510794 2 18333450950679058771", "1577012 14 17703502264671721895", "18335252 98 18336830887871644235", "20157964 124 18408605868028049452", "20554085 129 17988350586280666784", "20771845 140 16702015341529226446", "20771845 171 17748837311392659590", "21344244 78 17988068990654260784", "22061861 79 18335140861106087863", "23081809 10 17917718972623781561", "23522609 53 17773062859150590121", "3004659 81 18341897350725161639", "335507 130 18115874160862241435", "34797466 226 17967816067932781253", "3633792 109 18410857616291519537", "4073 2 18261678189644190899", "4149490 64 18408039628388701610", "4340502 62 18411136970182100562", "465052 167 18201159849564215702", "4874694 18 18261385685513250003", "513532 50 17676205749876610306", "59682541 52 17895480228454201763", "6441014 3 17257369639801533587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 2516, 10, -2 }, { 274, 10, -2 }, { 135, 10, -2 }, { 6181, 10, -2 }, { 195, 10, -2 }, { -7, 10, -2 }, { -162, 10, -2 }, { -61, 10, -2 }, { -82, 10, -1 }, { -16, 10, -2 }, { -103, 10, -2 }, { 3, 10, -2 }, { 169, 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 { 1118247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3005, 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 { 1, 93, 115, 87, 111, 108, 33, 47, 52, 137, 135, 113, 102, 59, 81, 84, 127, 94, 133, 138, 82, 103, 64, 101, 29, 124, 90, 44, 73, 48, 60, 131, 83, 98, 19, 49, 65, 66, 95, 139, 80, 129, 12, 117, 67, 122, 112, 74, 16, 119, 110, 89, 149, 57, 140, 123, 69, 35, 3, 28, 118, 50, 120, 148, 32, 45, 134, 15, 97, 75, 46, 79, 61, 62, 105, 71, 91, 107, 146, 36, 100, 136, 70, 20, 128, 143, 142, 132, 86, 104, 18, 21, 72, 40, 121, 39, 96, 145, 8, 85, 116, 78, 10, 30, 53, 54, 38, 114, 31, 17, 4, 26, 14, 22, 55, 13, 106, 27, 42, 41, 99, 144, 9, 58, 147, 125, 77, 11, 24, 68, 130, 76, 43, 92, 109, 6, 63, 23, 56, 34, 51, 25, 141, 7, 37, 2, 88, 126, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.43", "10 -0.14", "11 0.27", "12 0.66", "14 -0.15", "15 -0.15", "16 0.37", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.87", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.4", "5 0.2", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "8 0.27", "9 0.27" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 10 14 15 17 18 19 rings", "6 22 23 24 25 26 27 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 27, 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 1 } } }