PC-Compounds ::= { { id { id cid 4975874 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 20, 24, 6, 13, 33, 8, 11, 34, 8, 12, 7, 8, 25, 9, 10, 26, 27, 28, 29, 30, 31, 32, 12, 14, 15, 16, 17, 35, 18, 36, 19, 37, 18, 38, 39, 20, 21, 22, 40, 41, 42, 23, 43, 24, 44, 45 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 25, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 37, right 19, rtop 20, rbottom 21, 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 }, conformers { { x { { -6895, 10, -4 }, { -50016, 10, -4 }, { -1953, 10, -4 }, { 26907, 10, -4 }, { 22838, 10, -4 }, { 11591, 10, -4 }, { 15867, 10, -4 }, { 2058, 10, -3 }, { 30076, 10, -4 }, { 6208, 10, -4 }, { 34151, 10, -4 }, { 31444, 10, -4 }, { -10139, 10, -4 }, { 4258, 10, -3 }, { 37416, 10, -4 }, { -23634, 10, -4 }, { 48437, 10, -4 }, { 45915, 10, -4 }, { -31799, 10, -4 }, { -44506, 10, -4 }, { -27227, 10, -4 }, { -52331, 10, -4 }, { -63697, 10, -4 }, { -61811, 10, -4 }, { 11892, 10, -4 }, { 15671, 10, -4 }, { 30942, 10, -4 }, { 3279, 10, -3 }, { 37469, 10, -4 }, { 5717, 10, -4 }, { 9435, 10, -4 }, { -3917, 10, -4 }, { -525, 10, -3 }, { 265, 10, -2 }, { 44521, 10, -4 }, { 3552, 10, -3 }, { -26627, 10, -4 }, { 55079, 10, -4 }, { 50615, 10, -4 }, { -33002, 10, -4 }, { -28631, 10, -4 }, { -16743, 10, -4 }, { -5047, 10, -3 }, { -7221, 10, -3 }, { -67615, 10, -4 } }, y { { 6102, 10, -4 }, { -18612, 10, -4 }, { 14743, 10, -4 }, { 1295, 10, -4 }, { 1027, 10, -4 }, { 18828, 10, -4 }, { 31214, 10, -4 }, { 6767, 10, -4 }, { 358, 10, -2 }, { 42944, 10, -4 }, { -9247, 10, -4 }, { -9204, 10, -4 }, { 8643, 10, -4 }, { -18535, 10, -4 }, { -1893, 10, -3 }, { 5447, 10, -4 }, { -28144, 10, -4 }, { -28355, 10, -4 }, { -4756, 10, -4 }, { -6424, 10, -4 }, { -14391, 10, -4 }, { 3454, 10, -4 }, { -313, 10, -3 }, { -16537, 10, -4 }, { 21617, 10, -4 }, { 28676, 10, -4 }, { 38187, 10, -4 }, { 44753, 10, -4 }, { 28087, 10, -4 }, { 45744, 10, -4 }, { 5174, 10, -3 }, { 40469, 10, -4 }, { 15865, 10, -4 }, { 425, 10, -3 }, { -18349, 10, -4 }, { -19179, 10, -4 }, { 12249, 10, -4 }, { -35585, 10, -4 }, { -35948, 10, -4 }, { -23695, 10, -4 }, { -9985, 10, -4 }, { -17283, 10, -4 }, { 14104, 10, -4 }, { 1338, 10, -4 }, { -25403, 10, -4 } }, z { { -19966, 10, -4 }, { 192, 10, -3 }, { 959, 10, -4 }, { -10481, 10, -4 }, { 11368, 10, -4 }, { -2004, 10, -4 }, { 6275, 10, -4 }, { 53, 10, -4 }, { 2754, 10, -4 }, { 408, 10, -3 }, { -5537, 10, -4 }, { 812, 10, -3 }, { -8423, 10, -4 }, { -11652, 10, -4 }, { 16315, 10, -4 }, { -2725, 10, -4 }, { -3343, 10, -4 }, { 10393, 10, -4 }, { -615, 10, -3 }, { 329, 10, -4 }, { -16901, 10, -4 }, { 5501, 10, -4 }, { 1077, 10, -3 }, { 8344, 10, -4 }, { -12632, 10, -4 }, { 16959, 10, -4 }, { -7901, 10, -4 }, { 8452, 10, -4 }, { 513, 10, -3 }, { -6499, 10, -4 }, { 9756, 10, -4 }, { 7423, 10, -4 }, { 10508, 10, -4 }, { -20152, 10, -4 }, { -22316, 10, -4 }, { 26998, 10, -4 }, { 5241, 10, -4 }, { -767, 10, -3 }, { 16591, 10, -4 }, { -16603, 10, -4 }, { -26827, 10, -4 }, { -15623, 10, -4 }, { 5571, 10, -4 }, { 15699, 10, -4 }, { 10438, 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 "004BED0200000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451826, 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 { 50856, 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 { "10074138 170 17693078679017573976", "10622 236 16881585256262188242", "10928967 22 17894618263004662739", "114674 6 18114176492595349498", "11991303 11 16735503068170567869", "12107183 9 18270691857583773737", "12553582 1 18342730789503315366", "12633257 1 18131068251357858215", "13103583 49 18270410390906496297", "13533116 47 18336551637698503347", "13540713 4 18115847685998650861", "13673619 4 18040438767823419039", "13785724 45 18057058925195913367", "13914758 101 18412820271598759127", "13955234 65 18268429220839873064", "14251764 30 18261114032652101779", "14347424 109 18341617031917547809", "14420673 8 18337397024538396171", "14528608 73 8286198340755239771", "14739800 52 17059206119647467897", "15042514 8 18124598574231247728", "15142526 21 17264120053138415385", "15250474 111 17914323830719753183", "15475509 35 18115033008365009995", "15475509 84 17846221020713617185", "15537594 2 18410293627035679630", "15842332 3 17486756743836206453", "15927050 60 18052823842745043862", "16120349 189 10231165153927836690", "1813 80 18342741775945112612", "1979834 28 17417820504295972447", "20715895 44 12103578441936701219", "20832881 197 18334295323494394937", "21033648 29 16558471868712031369", "21344244 78 18060412538856026665", "21421861 104 18341890839792319224", "22950370 63 18335708199830185879", "23559900 14 16701484341188453085", "3117164 225 18413673509268980361", "314173 41 18411420600815941846", "3380486 145 17485607595414347224", "3421961 26 18411418435967788880", "34797466 226 11025795384671112419", "4073 2 18046071724975117179", "463206 1 18333727996532410714", "465052 167 18410582781545654191", "5104073 3 18271241629707157889", "56633871 153 18059289864491137871", "613672 6 18123446333659101198", "621550 5 18041276586772610125", "6786 2 17614569563586799940", "7097593 13 18128808823639985445", "7970288 3 18265333911024660762", "8863177 126 18187936122481295067", "9841814 1 18342177782299015644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 1353, 10, -2 }, { 416, 10, -2 }, { 138, 10, -2 }, { 182, 10, -1 }, { 438, 10, -2 }, { 22, 10, -2 }, { -1269, 10, -2 }, { -391, 10, -2 }, { -569, 10, -2 }, { -89, 10, -2 }, { -2, 10, -1 }, { -57, 10, -2 }, { -1, 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 { 1006164, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 32, 47, 29, 46, 28, 40, 31, 48, 42, 26, 30, 19, 18, 43, 25, 35, 24, 38, 4, 44, 41, 9, 8, 16, 37, 21, 13, 27, 39, 34, 45, 3, 11, 1, 22, 14, 20, 10, 12, 6, 5, 33, 15, 17, 36, 23, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "11 -0.15", "12 0.23", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.09", "2 -0.28", "20 0.09", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.73", "33 0.37", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 0.48", "8 0.01" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "3 7 9 10 hydrophobe", "5 2 20 22 23 24 rings", "5 4 5 8 11 12 rings", "6 11 12 14 15 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }