PC-Compounds ::= { { id { id cid 40988974 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 12, 22, 15, 20, 22, 34, 34, 10, 13, 17, 11, 15, 22, 16, 20, 41, 14, 18, 20, 35, 36, 14, 15, 26, 27, 37, 19, 25, 21, 38, 21, 39, 24, 29, 40, 24, 28, 33, 42, 28, 43, 30, 44, 31, 45, 46, 47, 48, 49, 32, 50, 32, 51, 34, 52, 53, 54 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 14, rtop 10, rbottom 37, parity any, type planar } }, 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 }, conformers { { x { { 1237, 10, -3 }, { 703, 10, -4 }, { -22682, 10, -4 }, { -12447, 10, -4 }, { 23771, 10, -4 }, { 42072, 10, -4 }, { 4726, 10, -3 }, { -8499, 10, -4 }, { -42036, 10, -4 }, { 39566, 10, -4 }, { -22366, 10, -4 }, { 14663, 10, -4 }, { 44065, 10, -4 }, { 26403, 10, -4 }, { 1734, 10, -4 }, { -5136, 10, -3 }, { 58948, 10, -4 }, { 46451, 10, -4 }, { -64365, 10, -4 }, { -28794, 10, -4 }, { 58714, 10, -4 }, { -5083, 10, -4 }, { -69438, 10, -4 }, { -73405, 10, -4 }, { -47394, 10, -4 }, { 52267, 10, -4 }, { 32681, 10, -4 }, { -56433, 10, -4 }, { -68884, 10, -4 }, { 49084, 10, -4 }, { 29501, 10, -4 }, { 37701, 10, -4 }, { -79105, 10, -4 }, { 34339, 10, -4 }, { -22845, 10, -4 }, { -2788, 10, -3 }, { 26633, 10, -4 }, { 66477, 10, -4 }, { 43083, 10, -4 }, { 66524, 10, -4 }, { -45454, 10, -4 }, { -83552, 10, -4 }, { -37542, 10, -4 }, { 6115, 10, -3 }, { 26251, 10, -4 }, { -53228, 10, -4 }, { -6289, 10, -3 }, { -68126, 10, -4 }, { -79344, 10, -4 }, { 55655, 10, -4 }, { 20593, 10, -4 }, { -78889, 10, -4 }, { -89304, 10, -4 }, { -76706, 10, -4 } }, y { { -3062, 10, -3 }, { -11996, 10, -4 }, { -3622, 10, -4 }, { -36995, 10, -4 }, { 50398, 10, -4 }, { 53901, 10, -4 }, { -8877, 10, -4 }, { -24453, 10, -4 }, { -9926, 10, -4 }, { -19406, 10, -4 }, { -23326, 10, -4 }, { -21299, 10, -4 }, { 4718, 10, -4 }, { -16995, 10, -4 }, { -18534, 10, -4 }, { 95, 10, -4 }, { -13595, 10, -4 }, { -31021, 10, -4 }, { -1, 10, -2 }, { -11079, 10, -4 }, { -27344, 10, -4 }, { -31285, 10, -4 }, { 20055, 10, -4 }, { 988, 10, -3 }, { 1027, 10, -3 }, { 13365, 10, -4 }, { 9628, 10, -4 }, { 20251, 10, -4 }, { -10866, 10, -4 }, { 26919, 10, -4 }, { 23182, 10, -4 }, { 31828, 10, -4 }, { 30724, 10, -4 }, { 46127, 10, -4 }, { -22429, 10, -4 }, { -32239, 10, -4 }, { -10882, 10, -4 }, { -6922, 10, -4 }, { -4107, 10, -3 }, { -33986, 10, -4 }, { -1709, 10, -3 }, { 9789, 10, -4 }, { 11163, 10, -4 }, { 971, 10, -3 }, { 312, 10, -3 }, { 28141, 10, -4 }, { -10787, 10, -4 }, { -20682, 10, -4 }, { -9537, 10, -4 }, { 33406, 10, -4 }, { 26718, 10, -4 }, { 38848, 10, -4 }, { 26771, 10, -4 }, { 34849, 10, -4 } }, z { { 10547, 10, -4 }, { -20708, 10, -4 }, { 6563, 10, -4 }, { 16358, 10, -4 }, { 4592, 10, -4 }, { -816, 10, -3 }, { 2067, 10, -4 }, { -3092, 10, -4 }, { -5166, 10, -4 }, { -2146, 10, -4 }, { -7271, 10, -4 }, { -3703, 10, -4 }, { 1206, 10, -4 }, { -8346, 10, -4 }, { -10418, 10, -4 }, { -1573, 10, -4 }, { 745, 10, -3 }, { 582, 10, -4 }, { -661, 10, -3 }, { -1021, 10, -4 }, { 6651, 10, -4 }, { 8448, 10, -4 }, { 5708, 10, -4 }, { -2968, 10, -4 }, { 7105, 10, -4 }, { -6043, 10, -4 }, { 76, 10, -2 }, { 10745, 10, -4 }, { -15938, 10, -4 }, { -69, 10, -2 }, { 6746, 10, -4 }, { -505, 10, -4 }, { 9606, 10, -4 }, { -1405, 10, -4 }, { -18177, 10, -4 }, { -4084, 10, -4 }, { -17348, 10, -4 }, { 11449, 10, -4 }, { -157, 10, -3 }, { 10076, 10, -4 }, { -11516, 10, -4 }, { -6881, 10, -4 }, { 1144, 10, -3 }, { -11138, 10, -4 }, { 13472, 10, -4 }, { 17498, 10, -4 }, { -25102, 10, -4 }, { -11144, 10, -4 }, { -18918, 10, -4 }, { -12629, 10, -4 }, { 11867, 10, -4 }, { 2274, 10, -4 }, { 10186, 10, -4 }, { 19465, 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 "0271712E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1023056, 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 { 55884, 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 { "10675989 125 18409729582329678456", "11101153 10 18341608240356505717", "11456790 92 18115587037317897514", "11479125 193 18266186217303826977", "12925494 130 18264768951152183946", "13878862 14 18263342798640127110", "13944108 23 18410300220501607964", "14117953 113 18200036131816893756", "14400156 260 18334013896701652688", "14849402 71 18408886200554106371", "15183329 4 18060704974763173993", "15320295 44 18130500912232788087", "15326921 28 17260455398579703152", "16067689 134 18126585430925456721", "16087824 20 18338801101087052032", "16112460 7 18410858750184432688", "16990350 14 18050002487846315216", "19053607 189 18196361748709714336", "19302320 297 18340775823622423817", "20715895 44 18272651216699484002", "21298829 104 18342736334459140024", "22122407 14 18411707611836614195", "2838139 119 18273490178816142439", "3103668 31 17832993746255792886", "397830 11 18187376471305415275", "3986486 107 18270702934499427780", "4144715 1 18261684782171473323", "44555599 121 18342739594428819303", "4760202 170 18120640354668894141", "50080093 196 17978809921121301393", "5223283 242 17770244681403553671", "53794403 172 18409450323017898572", "57724786 102 18409162246829064742", "58902169 19 18130777924300842631", "5951187 136 18342749506991994470", "6371009 1 18200876175653608665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65926, 10, -2 }, { 2039, 10, -2 }, { 635, 10, -2 }, { 121, 10, -2 }, { 3443, 10, -2 }, { 766, 10, -2 }, { 13, 10, -2 }, { 1131, 10, -2 }, { -72, 10, -2 }, { -883, 10, -2 }, { -57, 10, -2 }, { 73, 10, -2 }, { -44, 10, -2 }, { -288, 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 { 1430735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3622, 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, 48, 139, 37, 91, 151, 7, 45, 161, 129, 19, 160, 18, 132, 137, 38, 50, 80, 55, 47, 85, 122, 32, 78, 3, 149, 131, 110, 92, 70, 63, 114, 17, 82, 29, 96, 159, 35, 125, 34, 113, 143, 60, 128, 10, 135, 24, 39, 138, 64, 66, 46, 153, 90, 106, 73, 118, 79, 43, 102, 93, 100, 146, 111, 105, 157, 103, 84, 94, 30, 158, 98, 89, 13, 123, 62, 33, 9, 97, 112, 65, 57, 25, 145, 148, 56, 109, 140, 99, 124, 8, 126, 121, 26, 141, 76, 6, 127, 71, 41, 88, 61, 83, 14, 75, 53, 152, 68, 28, 155, 104, 117, 115, 108, 49, 59, 42, 40, 16, 142, 58, 12, 136, 54, 119, 154, 11, 74, 120, 81, 5, 52, 44, 134, 36, 72, 31, 116, 107, 51, 77, 133, 4, 21, 95, 2, 87, 144, 147, 20, 27, 23, 86, 67, 101, 130, 156, 22, 150, 15, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.24", "10 -0.2", "11 0.36", "12 0.12", "13 -0.02", "14 -0.11", "15 0.62", "16 0.12", "17 -0.3", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.15", "22 0.77", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.18", "33 0.14", "34 0.98", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "50 0.15", "51 0.15", "6 -0.9", "7 0.33", "8 -0.42", "9 -0.55" } }, { 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 { 74, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 5 6 34 anion", "5 1 8 12 15 22 rings", "5 7 10 17 18 21 rings", "6 13 26 27 30 31 32 rings", "6 16 19 23 24 25 28 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }