PC-Compound ::= { id { id cid 4187266 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { br, br, br, o, o, o, 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, 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 }, charge { { aid 9, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 36, 36, 38, 38, 38, 39, 39, 39, 41, 41, 41, 42, 42, 44, 44, 45, 46, 46, 46 }, aid2 { 18, 19, 37, 20, 21, 35, 38, 35, 40, 13, 13, 20, 21, 22, 28, 31, 43, 15, 16, 20, 47, 17, 21, 48, 18, 49, 50, 19, 51, 52, 19, 53, 54, 23, 24, 25, 55, 26, 56, 27, 57, 27, 58, 28, 29, 30, 59, 32, 35, 32, 33, 34, 36, 60, 37, 61, 37, 62, 40, 63, 64, 40, 42, 44, 43, 45, 46, 43, 65, 45, 66, 67, 68, 69, 70 }, order { single, single, single, double, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 20, below 47, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 21, below 48, parity any, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 19, below 53, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 18, below 54, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -91661, 10, -4 }, { -103194, 10, -4 }, { 46993, 10, -4 }, { -68866, 10, -4 }, { -61312, 10, -4 }, { 30876, 10, -4 }, { 31599, 10, -4 }, { 55438, 10, -4 }, { 96481, 10, -4 }, { 108837, 10, -4 }, { -61278, 10, -4 }, { -7616, 10, -4 }, { 98435, 10, -4 }, { -82885, 10, -4 }, { -81246, 10, -4 }, { -956, 10, -2 }, { -904, 10, -2 }, { -98232, 10, -4 }, { -9194, 10, -3 }, { -70213, 10, -4 }, { -66707, 10, -4 }, { -47932, 10, -4 }, { -41837, 10, -4 }, { -40971, 10, -4 }, { -28847, 10, -4 }, { -27981, 10, -4 }, { -21919, 10, -4 }, { -844, 10, -3 }, { 2434, 10, -4 }, { 1503, 10, -3 }, { 4621, 10, -4 }, { 16368, 10, -4 }, { 5956, 10, -4 }, { 28978, 10, -4 }, { 26504, 10, -4 }, { 18494, 10, -4 }, { 30022, 10, -4 }, { 42134, 10, -4 }, { 6739, 10, -3 }, { 55003, 10, -4 }, { 90256, 10, -4 }, { 76927, 10, -4 }, { 88514, 10, -4 }, { 68826, 10, -4 }, { 80412, 10, -4 }, { 102548, 10, -4 }, { -82862, 10, -4 }, { -82831, 10, -4 }, { -104019, 10, -4 }, { -95764, 10, -4 }, { -86536, 10, -4 }, { -100248, 10, -4 }, { -109059, 10, -4 }, { -8227, 10, -3 }, { -47027, 10, -4 }, { -45192, 10, -4 }, { -24288, 10, -4 }, { -22684, 10, -4 }, { 1228, 10, -4 }, { -2924, 10, -4 }, { 3808, 10, -3 }, { 19039, 10, -4 }, { 41919, 10, -4 }, { 41381, 10, -4 }, { 753, 10, -2 }, { 61397, 10, -4 }, { 8161, 10, -3 }, { 103479, 10, -4 }, { 102003, 10, -4 }, { 111565, 10, -4 } }, y { { 19478, 10, -4 }, { 6447, 10, -4 }, { 48464, 10, -4 }, { -1907, 10, -4 }, { -24976, 10, -4 }, { -587, 10, -3 }, { -7154, 10, -4 }, { 4866, 10, -4 }, { 9749, 10, -4 }, { -7974, 10, -4 }, { -11722, 10, -4 }, { 22332, 10, -4 }, { -2618, 10, -4 }, { -16917, 10, -4 }, { -22406, 10, -4 }, { -867, 10, -3 }, { -15992, 10, -4 }, { 2018, 10, -4 }, { -1005, 10, -4 }, { -912, 10, -3 }, { -19936, 10, -4 }, { -6523, 10, -4 }, { -402, 10, -3 }, { -3941, 10, -4 }, { 1038, 10, -4 }, { 1118, 10, -4 }, { 3606, 10, -4 }, { 8844, 10, -4 }, { 382, 10, -4 }, { 6182, 10, -4 }, { 27933, 10, -4 }, { 20131, 10, -4 }, { 41791, 10, -4 }, { 26313, 10, -4 }, { -2838, 10, -4 }, { 47938, 10, -4 }, { 40192, 10, -4 }, { -14663, 10, -4 }, { -12975, 10, -4 }, { -6646, 10, -4 }, { -24662, 10, -4 }, { -4933, 10, -4 }, { -10853, 10, -4 }, { -26627, 10, -4 }, { -32549, 10, -4 }, { -31324, 10, -4 }, { -25259, 10, -4 }, { -33262, 10, -4 }, { -15728, 10, -4 }, { -4381, 10, -4 }, { -17879, 10, -4 }, { -20834, 10, -4 }, { 3589, 10, -4 }, { 396, 10, -3 }, { -5551, 10, -4 }, { -6085, 10, -4 }, { 3002, 10, -4 }, { 2997, 10, -4 }, { -1041, 10, -3 }, { 4808, 10, -3 }, { 20364, 10, -4 }, { 58794, 10, -4 }, { -22062, 10, -4 }, { -19952, 10, -4 }, { 5791, 10, -4 }, { -32955, 10, -4 }, { -43318, 10, -4 }, { -30209, 10, -4 }, { -42163, 10, -4 }, { -28122, 10, -4 } }, z { { 7621, 10, -4 }, { -26578, 10, -4 }, { -182, 10, -3 }, { 22361, 10, -4 }, { -17317, 10, -4 }, { 11657, 10, -4 }, { -11315, 10, -4 }, { 1687, 10, -3 }, { -10256, 10, -4 }, { -14145, 10, -4 }, { 2249, 10, -4 }, { 224, 10, -4 }, { -9644, 10, -4 }, { 9887, 10, -4 }, { -4243, 10, -4 }, { 11991, 10, -4 }, { -14692, 10, -4 }, { 1291, 10, -4 }, { -123, 10, -2 }, { 12558, 10, -4 }, { -7541, 10, -4 }, { 1757, 10, -4 }, { -10558, 10, -4 }, { 13585, 10, -4 }, { -1104, 10, -3 }, { 13104, 10, -4 }, { 79, 10, -3 }, { 291, 10, -4 }, { -75, 10, -4 }, { -538, 10, -4 }, { -229, 10, -4 }, { -624, 10, -4 }, { -32, 10, -3 }, { -1097, 10, -4 }, { -926, 10, -4 }, { -788, 10, -4 }, { -1178, 10, -4 }, { 12598, 10, -4 }, { 7211, 10, -4 }, { 1259, 10, -3 }, { -2704, 10, -4 }, { 1389, 10, -4 }, { -3635, 10, -4 }, { 8276, 10, -4 }, { 3251, 10, -4 }, { -7988, 10, -4 }, { 17032, 10, -4 }, { -4248, 10, -4 }, { 11648, 10, -4 }, { 22083, 10, -4 }, { -24789, 10, -4 }, { -14227, 10, -4 }, { 628, 10, -4 }, { -13673, 10, -4 }, { -1997, 10, -3 }, { 23352, 10, -4 }, { -20717, 10, -4 }, { 22414, 10, -4 }, { -4, 10, -4 }, { -22, 10, -4 }, { -143, 10, -3 }, { -842, 10, -4 }, { 4533, 10, -4 }, { 22152, 10, -4 }, { 733, 10, -4 }, { 13021, 10, -4 }, { 4102, 10, -4 }, { -18842, 10, -4 }, { -6318, 10, -4 }, { -2664, 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 "003FE4820000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1613524, 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 { 86683, 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 { "10190108 129 18202279183315590270", "10209105 3 18337947875173292834", "10411042 1 18410011010230703024", "11828042 206 17676485038609726437", "12539745 222 17703793570259127529", "13740195 50 11095874982828411879", "13947947 74 16226049989503674539", "14937079 2 18336263530622803424", "15347591 1 18266176331006178075", "1577012 14 17987524866064872881", "16067689 302 18411704293013850012", "16728433 281 14491292160701890935", "16991971 28 18409731764267795722", "20105231 36 18059859425221971758", "20156587 128 15936684862272007234", "21591340 7 9943519704855094714", "23729398 52 18263365961863971420", "25242607 90 18342727521286793882", "255183 451 18409165520090620332", "4461854 278 18059858380685478982", "5381727 24 11239995655071037421", "54039377 194 18411138030321728079", "6057620 51 18261396608158337690", "9962374 69 18342171206440510278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 90846, 10, -2 }, { 4244, 10, -2 }, { 468, 10, -2 }, { 156, 10, -2 }, { 101, 10, -2 }, { 65, 10, -1 }, { 24, 10, -2 }, { -3251, 10, -2 }, { 1067, 10, -2 }, { -962, 10, -2 }, { 35, 10, -2 }, { 313, 10, -2 }, { -45, 10, -2 }, { -27, 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 { 1973024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 45, 6, 60, 13, 19, 53, 29, 28, 74, 10, 64, 76, 27, 25, 2, 63, 59, 86, 18, 8, 16, 41, 5, 73, 34, 82, 7, 58, 77, 20, 9, 40, 68, 33, 44, 54, 78, 12, 43, 50, 84, 65, 66, 22, 80, 67, 37, 83, 21, 75, 72, 30, 42, 23, 32, 1, 11, 71, 26, 61, 69, 36, 52, 56, 35, 62, 14, 81, 3, 31, 49, 46, 4, 48, 85, 70, 55, 51, 79, 17, 47, 24, 38, 39, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "53", "1 -0.23", "10 -0.52", "11 -0.24", "12 -0.62", "13 0.91", "14 0.06", "15 0.06", "18 0.23", "19 0.23", "2 -0.23", "20 0.57", "21 0.57", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "28 0.31", "29 -0.15", "3 -0.11", "30 0.09", "31 0.31", "33 -0.15", "34 -0.15", "35 0.63", "36 -0.15", "37 0.11", "38 0.34", "39 0.09", "4 -0.57", "40 0.42", "41 -0.14", "42 -0.15", "43 0.13", "44 -0.15", "45 -0.15", "46 0.14", "5 -0.57", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.43", "60 0.15", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.57", "8 -0.57", "9 -0.52" } }, { 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 { 9, 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 { "17", "1 1 hydrophobe", "1 10 acceptor", "1 12 acceptor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "5 11 14 15 20 21 rings", "6 12 28 29 30 31 32 rings", "6 14 15 16 17 18 19 rings", "6 22 23 24 25 26 27 rings", "6 31 32 33 34 36 37 rings", "6 39 41 42 43 44 45 rings" } } }, count { heavy-atom 46, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }