PC-Compounds ::= { { id { id cid 46424 }, 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 }, element { s, s, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 11, 17, 12, 18, 4, 6, 9, 5, 7, 19, 8, 20, 10, 21, 22, 23, 24, 25, 11, 12, 26, 27, 28, 29, 30, 31, 13, 14, 15, 32, 16, 33, 17, 34, 18, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 7, below 19, 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 }, conformers { { x { { -29692, 10, -4 }, { -5948, 10, -4 }, { 27434, 10, -4 }, { 18293, 10, -4 }, { 4015, 10, -4 }, { 23755, 10, -4 }, { 22141, 10, -4 }, { -638, 10, -3 }, { 41224, 10, -4 }, { 32754, 10, -4 }, { -19339, 10, -4 }, { -3899, 10, -4 }, { -24685, 10, -4 }, { 11, 10, -4 }, { -3782, 10, -3 }, { 1426, 10, -4 }, { -41781, 10, -4 }, { -1508, 10, -4 }, { 19453, 10, -4 }, { 2373, 10, -4 }, { 13589, 10, -4 }, { 24217, 10, -4 }, { 2372, 10, -3 }, { 31123, 10, -4 }, { 14167, 10, -4 }, { 44566, 10, -4 }, { 42712, 10, -4 }, { 48339, 10, -4 }, { 42714, 10, -4 }, { 33772, 10, -4 }, { 28402, 10, -4 }, { -198, 10, -2 }, { 1803, 10, -4 }, { -44057, 10, -4 }, { 4437, 10, -4 }, { -512, 10, -2 }, { -1258, 10, -4 } }, y { { 518, 10, -4 }, { -23769, 10, -4 }, { 11622, 10, -4 }, { 4432, 10, -4 }, { 8736, 10, -4 }, { 9298, 10, -4 }, { 7054, 10, -4 }, { 1161, 10, -4 }, { 7468, 10, -4 }, { 17109, 10, -4 }, { 7089, 10, -4 }, { -12829, 10, -4 }, { 17692, 10, -4 }, { -18653, 10, -4 }, { 20629, 10, -4 }, { -32746, 10, -4 }, { 12053, 10, -4 }, { -36864, 10, -4 }, { -6343, 10, -4 }, { 19376, 10, -4 }, { 12796, 10, -4 }, { -1344, 10, -4 }, { 17724, 10, -4 }, { 156, 10, -3 }, { 3687, 10, -4 }, { 9921, 10, -4 }, { -3268, 10, -4 }, { 12896, 10, -4 }, { 12677, 10, -4 }, { 27569, 10, -4 }, { 17095, 10, -4 }, { 23225, 10, -4 }, { -1335, 10, -3 }, { 2861, 10, -3 }, { -39518, 10, -4 }, { 12005, 10, -4 }, { -46937, 10, -4 } }, z { { 10842, 10, -4 }, { -1318, 10, -3 }, { -59, 10, -3 }, { -953, 10, -3 }, { -6994, 10, -4 }, { 13356, 10, -4 }, { -2409, 10, -3 }, { -279, 10, -3 }, { -3037, 10, -4 }, { 22782, 10, -4 }, { -933, 10, -4 }, { -358, 10, -4 }, { -7598, 10, -4 }, { 11282, 10, -4 }, { -2923, 10, -4 }, { 9734, 10, -4 }, { 7103, 10, -4 }, { -3079, 10, -4 }, { -7889, 10, -4 }, { -8763, 10, -4 }, { 15443, 10, -4 }, { 15973, 10, -4 }, { -26071, 10, -4 }, { -27094, 10, -4 }, { -30832, 10, -4 }, { -13165, 10, -4 }, { -1382, 10, -4 }, { 3263, 10, -4 }, { 2372, 10, -3 }, { 19695, 10, -4 }, { 32842, 10, -4 }, { -15522, 10, -4 }, { 20551, 10, -4 }, { -6737, 10, -4 }, { 1762, 10, -3 }, { 12406, 10, -4 }, { -6992, 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 "0000B55800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 405491, 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 { 15223, 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 { "11578080 2 17269229389114298648", "11582403 64 16912797255889846976", "121448 382 18126540505518957135", "12500047 106 18341048614270083720", "12507560 18 18059016082121684800", "12532896 13 18342170106960212543", "12633257 1 18050530124583189880", "12716301 132 18264785417824772730", "12788726 201 17903352958972930034", "12839892 36 18259705623034520739", "13004483 165 17549813834415742110", "13134695 92 17549244948843352399", "13294875 104 18199181798286244878", "13538477 17 17534354610612981604", "13681431 1 17620479008540499551", "14181834 199 17977367362028701671", "14251764 3 18273221893135196297", "14468879 13 16483562343211631336", "14817 1 14531671759248004782", "14955137 171 17983855575512260202", "15309172 13 18335712645369484461", "15502708 68 18335984151647667963", "15906896 17 18117570732187720595", "16752209 62 18190182471596177447", "16945 1 18119824744009517471", "1813 80 8358254899410611137", "18186145 218 17988374697235451165", "20600515 1 17258475168693211419", "20645476 183 17824004379008958580", "20711985 344 17903652017677626030", "20832881 197 17842853126803520470", "21524375 3 18412831278471102615", "21731228 192 18409164424198200715", "22956985 138 17823980026693077587", "23558518 356 18126552659822899300", "23559900 14 17825955823602313621", "23598291 2 17096942462666482196", "23598294 1 17827099577081492262", "23728640 28 18263082274588005170", "2748010 2 18191047671414950223", "298252 57 17607281806948564236", "305870 269 18337106761562037197", "427121 178 18341618104910096953", "495365 180 18122892137065371933", "5845 1 16838278078455089335", "6138700 20 17975146340294265590", "633830 44 17846779589942580305", "7364860 26 18050851022552909167", "81228 2 17979916334697814631", "81539 233 18188217489940787759", "84936 182 18056201258929203921", "84936 31 17982435019531889255", "88987 49 18266465501984047660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37315, 10, -2 }, { 616, 10, -2 }, { 351, 10, -2 }, { 18, 10, -1 }, { 76, 10, -2 }, { 439, 10, -2 }, { 0, 10, 0 }, { -636, 10, -2 }, { 124, 10, -2 }, { 56, 10, -2 }, { 36, 10, -2 }, { -154, 10, -2 }, { -41, 10, -2 }, { 58, 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 { 755677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 133, 180, 154, 183, 123, 132, 155, 187, 143, 131, 174, 142, 128, 178, 105, 124, 147, 31, 145, 188, 119, 137, 125, 79, 177, 127, 160, 112, 68, 185, 161, 114, 151, 152, 159, 130, 67, 168, 140, 45, 179, 52, 182, 166, 117, 184, 109, 49, 156, 172, 103, 158, 53, 70, 170, 95, 58, 97, 47, 98, 102, 138, 171, 176, 110, 122, 25, 111, 129, 74, 189, 144, 54, 181, 96, 118, 37, 126, 107, 82, 150, 2, 94, 17, 153, 15, 89, 13, 55, 85, 84, 80, 42, 61, 6, 175, 76, 99, 73, 93, 63, 60, 121, 3, 88, 21, 141, 78, 64, 157, 108, 50, 164, 8, 7, 120, 69, 91, 87, 163, 92, 167, 20, 162, 26, 9, 100, 116, 56, 75, 1, 136, 186, 65, 134, 11, 146, 4, 48, 104, 81, 51, 86, 77, 32, 106, 33, 16, 115, 36, 113, 169, 101, 40, 72, 38, 71, 148, 149, 139, 173, 66, 34, 10, 62, 30, 28, 90, 43, 57, 19, 24, 12, 165, 27, 59, 83, 39, 14, 44, 35, 29, 18, 46, 23, 135, 22, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "11 -0.01", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.11", "2 -0.08", "20 0.15", "3 -0.81", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.41", "5 -0.29", "6 0.27", "8 0.09", "9 0.27" } }, { 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 { 5, 10, 0 } }, { 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 { "3", "1 3 cation", "5 1 11 13 15 17 rings", "5 2 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 } } }