PC-Compounds ::= { { id { id cid 57090312 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 19, 17, 25, 19, 22, 41, 22, 23, 9, 23, 30, 14, 33, 34, 10, 15, 13, 22, 14, 18, 19, 13, 16, 26, 17, 16, 27, 28, 20, 21, 29, 21, 31, 32, 24, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -6754, 10, -4 }, { -62246, 10, -4 }, { -11204, 10, -4 }, { 24991, 10, -4 }, { 45371, 10, -4 }, { 53246, 10, -4 }, { 47686, 10, -4 }, { -3569, 10, -3 }, { 34062, 10, -4 }, { 26991, 10, -4 }, { -29107, 10, -4 }, { 6869, 10, -4 }, { 13394, 10, -4 }, { -39048, 10, -4 }, { 27536, 10, -4 }, { 1394, 10, -3 }, { -52367, 10, -4 }, { -32485, 10, -4 }, { -15093, 10, -4 }, { -55745, 10, -4 }, { -45803, 10, -4 }, { 33512, 10, -4 }, { 56162, 10, -4 }, { 70243, 10, -4 }, { -6846, 10, -3 }, { 7676, 10, -4 }, { 32254, 10, -4 }, { 8896, 10, -4 }, { -25019, 10, -4 }, { 51965, 10, -4 }, { -66099, 10, -4 }, { -48442, 10, -4 }, { -26083, 10, -4 }, { -42966, 10, -4 }, { 74149, 10, -4 }, { 70312, 10, -4 }, { 76665, 10, -4 }, { -61091, 10, -4 }, { -73672, 10, -4 }, { -75789, 10, -4 }, { 29452, 10, -4 } }, y { { 4981, 10, -4 }, { -9033, 10, -4 }, { 3, 10, -2 }, { -3247, 10, -3 }, { -23969, 10, -4 }, { 23612, 10, -4 }, { 1466, 10, -4 }, { -12049, 10, -4 }, { 2172, 10, -4 }, { -9182, 10, -4 }, { 4016, 10, -4 }, { 4042, 10, -4 }, { -8248, 10, -4 }, { -3296, 10, -4 }, { 14462, 10, -4 }, { 15397, 10, -4 }, { -1987, 10, -4 }, { 12637, 10, -4 }, { 2884, 10, -4 }, { 6633, 10, -4 }, { 13945, 10, -4 }, { -22171, 10, -4 }, { 11828, 10, -4 }, { 6933, 10, -4 }, { -2901, 10, -4 }, { -16912, 10, -4 }, { 23712, 10, -4 }, { 24991, 10, -4 }, { 18601, 10, -4 }, { -7719, 10, -4 }, { 7706, 10, -4 }, { 20683, 10, -4 }, { -13293, 10, -4 }, { -17456, 10, -4 }, { 2432, 10, -4 }, { -488, 10, -4 }, { 15314, 10, -4 }, { -615, 10, -4 }, { 6239, 10, -4 }, { -9904, 10, -4 }, { -41173, 10, -4 } }, z { { -9218, 10, -4 }, { 6663, 10, -4 }, { 13186, 10, -4 }, { -2869, 10, -4 }, { -8262, 10, -4 }, { 8577, 10, -4 }, { 2725, 10, -4 }, { 14977, 10, -4 }, { -311, 10, -4 }, { -4266, 10, -4 }, { -2119, 10, -4 }, { -625, 10, -3 }, { -7235, 10, -4 }, { 4384, 10, -4 }, { 674, 10, -4 }, { -2296, 10, -4 }, { 453, 10, -4 }, { -12553, 10, -4 }, { 1729, 10, -4 }, { -998, 10, -3 }, { -16482, 10, -4 }, { -5386, 10, -4 }, { 6817, 10, -4 }, { 9105, 10, -4 }, { 17937, 10, -4 }, { -10471, 10, -4 }, { 365, 10, -3 }, { -152, 10, -3 }, { -1773, 10, -3 }, { 188, 10, -3 }, { -13099, 10, -4 }, { -24582, 10, -4 }, { 17847, 10, -4 }, { 19467, 10, -4 }, { -66, 10, -4 }, { 17137, 10, -4 }, { 11948, 10, -4 }, { 257, 10, -2 }, { 14914, 10, -4 }, { 22036, 10, -4 }, { -3643, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367210800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1104939, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18261667177759468032", "10673678 19 11311192414058400858", "10835480 77 18338508647757623917", "10912923 1 17060331916727678669", "11315181 36 16298384678247977741", "11719270 70 18410287009160768178", "12236239 1 16845855693534519861", "12403259 415 18334859381501801829", "12596602 18 17346320422750882131", "12616971 3 17203325577136488895", "12730499 353 18411419510310759158", "13073987 5 18341618066724974129", "13533116 47 17917712366542281650", "13583140 156 18271237313639266133", "13631057 29 17629464548438977327", "13955234 65 18272645728401004442", "14251764 18 15719111374931469760", "14341114 176 18342462521387281877", "14341114 328 16702305637714336215", "146900 427 17775565355587345266", "14910302 57 17168983379309983095", "15183329 4 13479136770011266106", "17349148 13 17275102799967462599", "17844677 252 18271810060175979045", "19377110 9 17561084683076788219", "19489759 90 17240478109467726581", "200 152 18131630058997463453", "20645477 70 18271525291038499870", "21033650 10 16444478853693048220", "21065201 7 17603582989877237045", "21521721 280 18129941303938080592", "21623969 137 18409729564832914518", "21781051 124 18261120669336617866", "21792964 463 18056509259397887608", "22224240 67 18271236223239675864", "23081809 10 16702016457497588421", "23402539 116 17240755194607975029", "23557571 272 17966969426572872717", "23559900 14 18186805746648304581", "239999 70 18260269620996976030", "3178227 256 18413105092033493464", "33824 294 18411134710971534030", "3545911 37 18413107277496308204", "3663271 9 17917438627181447171", "4073 2 18260267408888202565", "4093350 32 16988573377047082590", "42630746 31 18272930519123791342", "4340502 62 18412825807031011494", "465052 167 17967806151201396128", "5104073 3 18338235938487060385", "542803 24 16487255478078180349", "5758199 1 17988641943586695744", "59755656 215 18410853244774350460", "9709674 26 18186527626674262247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46931, 10, -2 }, { 1729, 10, -2 }, { 212, 10, -2 }, { 131, 10, -2 }, { 315, 10, -2 }, { 124, 10, -2 }, { 18, 10, -2 }, { -163, 10, -2 }, { 534, 10, -2 }, { -31, 10, -1 }, { -39, 10, -2 }, { 157, 10, -2 }, { -6, 10, -2 }, { 287, 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 { 1008817, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 27, 174, 118, 188, 105, 119, 175, 98, 135, 169, 73, 108, 86, 131, 60, 96, 189, 199, 83, 142, 133, 182, 56, 159, 26, 57, 129, 162, 102, 127, 62, 154, 77, 71, 114, 197, 194, 184, 160, 24, 193, 158, 134, 87, 61, 69, 38, 100, 52, 155, 195, 145, 168, 65, 44, 103, 171, 28, 23, 153, 41, 161, 58, 91, 107, 66, 183, 157, 68, 14, 59, 97, 34, 36, 172, 42, 198, 165, 116, 76, 101, 75, 141, 72, 176, 113, 64, 115, 82, 89, 94, 180, 49, 35, 106, 150, 79, 55, 191, 84, 173, 164, 80, 47, 99, 125, 93, 67, 181, 104, 109, 130, 110, 190, 63, 112, 70, 151, 136, 148, 54, 147, 166, 146, 170, 29, 85, 37, 95, 138, 39, 185, 32, 137, 143, 46, 90, 33, 163, 152, 117, 128, 144, 81, 156, 21, 48, 20, 111, 88, 192, 51, 18, 167, 31, 124, 40, 50, 11, 123, 92, 179, 187, 30, 15, 121, 78, 196, 120, 74, 45, 149, 186, 132, 25, 178, 6, 13, 53, 12, 139, 19, 7, 9, 126, 122, 16, 10, 43, 3, 1, 140, 17, 22, 5, 4, 8, 177 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.23", "10 0.09", "11 0.09", "12 0.08", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.63", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.63", "23 0.57", "24 0.06", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.65", "41 0.5", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.9", "9 0.12" } }, { 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 { 7, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 4 5 22 anion", "6 11 14 17 18 20 21 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 27 } } }