PC-Compounds ::= { { id { id cid 5760 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 15, 14, 16, 14, 15, 6, 7, 13, 8, 9, 23, 10, 11, 24, 12, 14, 25, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 34, 35, 17, 36, 37, 38, 18, 19, 20, 39, 21, 40, 22, 41, 22, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 9, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 10, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 8, below 32, parity counterclockwise, 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 }, conformers { { x { { 1614, 10, -4 }, { -21281, 10, -4 }, { -22596, 10, -4 }, { 14096, 10, -4 }, { -26261, 10, -4 }, { -24579, 10, -4 }, { -12434, 10, -4 }, { -22548, 10, -4 }, { -12178, 10, -4 }, { -4136, 10, -4 }, { -8818, 10, -4 }, { -10316, 10, -4 }, { -32593, 10, -4 }, { -22163, 10, -4 }, { 13088, 10, -4 }, { -20834, 10, -4 }, { 24654, 10, -4 }, { 35337, 10, -4 }, { 24363, 10, -4 }, { 46205, 10, -4 }, { 35231, 10, -4 }, { 46152, 10, -4 }, { -33365, 10, -4 }, { -11363, 10, -4 }, { -31554, 10, -4 }, { -15111, 10, -4 }, { -6259, 10, -4 }, { 6066, 10, -4 }, { -3357, 10, -4 }, { 1186, 10, -4 }, { -15671, 10, -4 }, { -11512, 10, -4 }, { -42782, 10, -4 }, { -27236, 10, -4 }, { -33486, 10, -4 }, { -29966, 10, -4 }, { -2016, 10, -3 }, { -11997, 10, -4 }, { 35475, 10, -4 }, { 16047, 10, -4 }, { 54705, 10, -4 }, { 35207, 10, -4 }, { 54615, 10, -4 } }, y { { -6148, 10, -4 }, { -27199, 10, -4 }, { -17989, 10, -4 }, { -6424, 10, -4 }, { 19894, 10, -4 }, { 7975, 10, -4 }, { 22831, 10, -4 }, { -3868, 10, -4 }, { 11167, 10, -4 }, { 21052, 10, -4 }, { 12486, 10, -4 }, { -2124, 10, -4 }, { 31059, 10, -4 }, { -1696, 10, -3 }, { -524, 10, -3 }, { -40324, 10, -4 }, { -2529, 10, -4 }, { 4668, 10, -4 }, { -7294, 10, -4 }, { 7213, 10, -4 }, { -4749, 10, -4 }, { 2505, 10, -4 }, { 6102, 10, -4 }, { 32897, 10, -4 }, { -4237, 10, -4 }, { 16009, 10, -4 }, { 2374, 10, -4 }, { 1769, 10, -3 }, { 30577, 10, -4 }, { 14832, 10, -4 }, { 14031, 10, -4 }, { -8652, 10, -4 }, { 2833, 10, -3 }, { 34334, 10, -4 }, { 39656, 10, -4 }, { -42301, 10, -4 }, { -4755, 10, -3 }, { -41387, 10, -4 }, { 8418, 10, -4 }, { -13079, 10, -4 }, { 12868, 10, -4 }, { -8438, 10, -4 }, { 4482, 10, -4 } }, z { { 5255, 10, -4 }, { 4367, 10, -4 }, { -16779, 10, -4 }, { 24595, 10, -4 }, { 155, 10, -3 }, { -7009, 10, -4 }, { 5744, 10, -4 }, { 2761, 10, -4 }, { -15465, 10, -4 }, { -6999, 10, -4 }, { 16657, 10, -4 }, { 11992, 10, -4 }, { -5417, 10, -4 }, { -4593, 10, -4 }, { 12482, 10, -4 }, { -1319, 10, -4 }, { 3575, 10, -4 }, { 8523, 10, -4 }, { -9371, 10, -4 }, { 157, 10, -4 }, { -17736, 10, -4 }, { -12971, 10, -4 }, { -13304, 10, -4 }, { 9948, 10, -4 }, { 9085, 10, -4 }, { -24859, 10, -4 }, { -18133, 10, -4 }, { -5085, 10, -4 }, { -12387, 10, -4 }, { 20414, 10, -4 }, { 25109, 10, -4 }, { 2074, 10, -3 }, { -8378, 10, -4 }, { -14384, 10, -4 }, { 1315, 10, -4 }, { -7012, 10, -4 }, { 6858, 10, -4 }, { -7683, 10, -4 }, { 18713, 10, -4 }, { -13281, 10, -4 }, { 3863, 10, -4 }, { -27952, 10, -4 }, { -19483, 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 "0000168000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 639974, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10498660 4 18337391526605678516", "10764073 3 15906916658285906659", "107951 10 18199477566898416455", "11640471 11 17749383716040052728", "11759241 127 18198346363129235284", "121448 382 17749947873158813842", "12173636 292 18266454296203616069", "12553582 1 18192701465873944307", "12596599 1 18341347629909510468", "12788726 201 18335973247010904027", "12969540 114 18263636265408666645", "13224815 77 17240208729160885612", "14142880 1 17676775305268277653", "15163728 17 17834690292081233973", "16752209 62 18338502063698690349", "16945 1 18339343215790032809", "17357779 13 17915725681969246215", "1813 80 18051987105727464547", "18785283 64 17544199281583561971", "192875 21 16660913487431225900", "20645476 183 18263079925108583433", "20871999 31 18343576344036096197", "20905425 154 17687169203275584241", "21452121 199 17761203715130949591", "21756936 100 16952003650651235132", "21864079 5 17459775708044047348", "22620623 9 18272652371944966383", "23227448 37 18410295834585617924", "23402539 116 18261111902975433860", "23419403 2 17542467945448201484", "23557571 272 18272085032914795960", "23559900 14 18129662998799824866", "458136 41 17836934404261544929", "4921388 177 18271534138781502742", "633830 44 17240779350173836926", "7615 1 17677592238365682994", "81228 2 18270666658688660523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42429, 10, -2 }, { 694, 10, -2 }, { 326, 10, -2 }, { 172, 10, -2 }, { 865, 10, -2 }, { 205, 10, -2 }, { -26, 10, -2 }, { -118, 10, -2 }, { 218, 10, -2 }, { -506, 10, -2 }, { 46, 10, -2 }, { 69, 10, -2 }, { 6, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 910282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2344, 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 { 1, 6, 23, 15, 21, 5, 22, 13, 10, 19, 2, 17, 7, 16, 18, 14, 12, 3, 8, 20, 11, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "12 0.28", "13 0.27", "14 0.66", "15 0.63", "16 0.28", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.81", "6 0.27", "7 0.27", "8 0.06" } }, { 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 { 62, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "6 17 18 19 20 21 22 rings", "8 5 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }