PC-Compounds ::= { { id { id cid 20923744 }, 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 }, element { cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 26, 21, 29, 14, 16, 8, 11, 12, 14, 15, 32, 16, 17, 33, 9, 13, 12, 39, 40, 14, 30, 31, 13, 16, 19, 20, 21, 24, 22, 23, 27, 22, 34, 23, 35, 25, 36, 37, 26, 38, 28, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 70586, 10, -4 }, { 52153, 10, -4 }, { -28212, 10, -4 }, { 25912, 10, -4 }, { -8532, 10, -4 }, { -45393, 10, -4 }, { 34529, 10, -4 }, { -3115, 10, -4 }, { 9503, 10, -4 }, { -3126, 10, -4 }, { -22503, 10, -4 }, { 165, 10, -4 }, { 11671, 10, -4 }, { -32086, 10, -4 }, { -57001, 10, -4 }, { 24269, 10, -4 }, { 4783, 10, -3 }, { -80215, 10, -4 }, { -56151, 10, -4 }, { -69458, 10, -4 }, { 5628, 10, -3 }, { -67758, 10, -4 }, { -81064, 10, -4 }, { 52057, 10, -4 }, { 69344, 10, -4 }, { 65121, 10, -4 }, { -92617, 10, -4 }, { 73765, 10, -4 }, { 54044, 10, -4 }, { -23633, 10, -4 }, { -24775, 10, -4 }, { -46863, 10, -4 }, { 32109, 10, -4 }, { -46891, 10, -4 }, { -7027, 10, -3 }, { -66977, 10, -4 }, { -9071, 10, -3 }, { 45977, 10, -4 }, { -12413, 10, -4 }, { 3609, 10, -4 }, { 76131, 10, -4 }, { -91437, 10, -4 }, { -101132, 10, -4 }, { -94989, 10, -4 }, { 83971, 10, -4 }, { 48874, 10, -4 }, { 64714, 10, -4 }, { 49859, 10, -4 } }, y { { 32655, 10, -4 }, { -21559, 10, -4 }, { -87, 10, -4 }, { 16115, 10, -4 }, { -7475, 10, -4 }, { -4079, 10, -4 }, { -3563, 10, -4 }, { -18395, 10, -4 }, { -15366, 10, -4 }, { 1482, 10, -3 }, { -7785, 10, -4 }, { 2816, 10, -4 }, { -241, 10, -3 }, { -3513, 10, -4 }, { -952, 10, -4 }, { 4168, 10, -4 }, { 168, 10, -4 }, { 53, 10, -2 }, { 3347, 10, -4 }, { -2126, 10, -4 }, { -8944, 10, -4 }, { 6473, 10, -4 }, { 1, 10, -1 }, { 12978, 10, -4 }, { -5135, 10, -4 }, { 16786, 10, -4 }, { 8648, 10, -4 }, { 773, 10, -3 }, { -31616, 10, -4 }, { -1331, 10, -4 }, { -18074, 10, -4 }, { -7144, 10, -4 }, { -1313, 10, -3 }, { 4507, 10, -4 }, { -5461, 10, -4 }, { 9832, 10, -4 }, { 63, 10, -4 }, { 2047, 10, -3 }, { 17034, 10, -4 }, { 22398, 10, -4 }, { -12132, 10, -4 }, { 6479, 10, -4 }, { 2739, 10, -4 }, { 19267, 10, -4 }, { 10558, 10, -4 }, { -28972, 10, -4 }, { -33089, 10, -4 }, { -40985, 10, -4 } }, z { { 618, 10, -4 }, { -12476, 10, -4 }, { -6027, 10, -4 }, { 9011, 10, -4 }, { 11828, 10, -4 }, { 9549, 10, -4 }, { -85, 10, -4 }, { 6403, 10, -4 }, { 3556, 10, -4 }, { 17855, 10, -4 }, { 16059, 10, -4 }, { 12696, 10, -4 }, { 7348, 10, -4 }, { 5096, 10, -4 }, { 247, 10, -3 }, { 5745, 10, -4 }, { -3264, 10, -4 }, { -11684, 10, -4 }, { -10772, 10, -4 }, { 8635, 10, -4 }, { -9368, 10, -4 }, { -17848, 10, -4 }, { 1557, 10, -4 }, { -131, 10, -4 }, { -12432, 10, -4 }, { -3193, 10, -4 }, { -19252, 10, -4 }, { -9345, 10, -4 }, { -2548, 10, -4 }, { 24822, 10, -4 }, { 19082, 10, -4 }, { 19144, 10, -4 }, { -2593, 10, -4 }, { -16224, 10, -4 }, { 1895, 10, -3 }, { -28156, 10, -4 }, { 6477, 10, -4 }, { 4694, 10, -4 }, { 2129, 10, -3 }, { 18423, 10, -4 }, { -17232, 10, -4 }, { -29924, 10, -4 }, { -15709, 10, -4 }, { -1807, 10, -3 }, { -11792, 10, -4 }, { 6729, 10, -4 }, { -599, 10, -4 }, { -6326, 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 "013F456000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845476, 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 { 50747, 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 { "10 15 9511453425028641403", "10280341 67 16951107518621110709", "10299344 5 16988847176748195997", "10533779 47 9295015708416717973", "106641 1 8286196137093833041", "10670039 82 18336264553442425545", "10835480 77 18339648948984903824", "11135609 127 18269554004994357980", "11408170 132 18059851723770597241", "11456790 92 12252177489695442060", "11475781 23 17603588534511126706", "12082328 90 18272939315369709931", "12838862 33 18343581872508137266", "13533116 47 18131074810231731314", "13540713 4 17912641603255669075", "13540713 5 17912935980451280451", "13617811 41 18201717362848605080", "13668630 136 13470413270441749361", "13673619 4 13901906713579959731", "13685833 64 12175903260043603451", "14068700 675 15769777957603316281", "150020 25 18260269633781540887", "15119646 104 17203335463719064543", "15183329 4 17561365080259527759", "15198563 99 18338804403168934197", "15706992 2 15213029223597275909", "1577012 14 17703801292689199833", "16994733 274 16588299450484680901", "1818759 1 14979960311362232501", "18335252 114 18412541028823880917", "19841028 212 13973423304420004276", "20157964 124 18412268337724800798", "2026 5 13542468657478911637", "20554085 129 17022618697886153208", "21150785 3 17418097628628560560", "21781055 127 15213017121276383832", "221357 26 18341894073818186672", "22224240 67 11458425743500261345", "23081809 10 17561093479201705962", "23522609 53 16987188030998160736", "23559900 14 18058169599907837720", "23576562 1 18265607870525307469", "3004659 81 15841550799019027369", "3633792 109 18412549807868649664", "3711267 37 16660370243025578165", "5219985 9 16845293830387251161", "5470011 282 18201719578460418055", "57359948 33 17530689797478544718", "5758199 1 14417852540581827049", "59682541 35 11023820661286583430", "59682541 52 18341612590536222006", "6081469 158 18259992548867860686", "6126387 218 8070034359910315931", "636775 72 17095512948213566397", "68570916 9 10737869607077657057", "9689198 14 17822008701386282391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55118, 10, -2 }, { 2907, 10, -2 }, { 217, 10, -2 }, { 154, 10, -2 }, { 3014, 10, -2 }, { 12, 10, -2 }, { -13, 10, -2 }, { -1006, 10, -2 }, { -1521, 10, -2 }, { -638, 10, -2 }, { -11, 10, -2 }, { 179, 10, -2 }, { -12, 10, -2 }, { 266, 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 { 117589, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3061, 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, 28, 94, 67, 73, 123, 81, 102, 65, 16, 60, 118, 39, 114, 83, 22, 64, 84, 121, 61, 71, 20, 30, 41, 113, 26, 75, 106, 76, 116, 48, 87, 23, 74, 107, 55, 124, 130, 63, 120, 105, 25, 80, 90, 8, 19, 100, 2, 93, 45, 15, 110, 78, 126, 27, 57, 13, 24, 97, 127, 85, 68, 125, 96, 72, 104, 32, 89, 66, 44, 62, 54, 12, 112, 53, 128, 3, 111, 82, 10, 43, 35, 33, 38, 7, 115, 70, 122, 51, 21, 18, 69, 92, 6, 108, 129, 31, 50, 46, 9, 88, 109, 79, 101, 52, 58, 103, 36, 17, 11, 117, 98, 91, 99, 40, 56, 37, 47, 5, 59, 86, 34, 42, 95, 4, 14, 29, 49, 119, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.88", "11 0.32", "12 -0.07", "13 0.14", "14 0.57", "15 0.12", "16 0.72", "17 0.12", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.14", "28 -0.15", "29 0.28", "3 -0.57", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "45 0.15", "5 0.31", "6 -0.55", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 8, 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 { "10", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 5 8 9 12 13 rings", "6 15 18 19 20 22 23 rings", "6 17 21 24 25 26 28 rings" } } }, count { heavy-atom 29, 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 14 } } }