PC-Compounds ::= { { id { id cid 5309592 }, 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 }, element { o, n, 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, h, h, h, h, h, h, h, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 6, 7, 10, 8, 9, 12, 11, 16, 45, 13, 21, 22, 8, 30, 31, 9, 32, 33, 34, 35, 36, 37, 11, 15, 17, 39, 40, 41, 14, 16, 38, 18, 42, 43, 19, 44, 20, 46, 25, 26, 20, 47, 48, 23, 49, 24, 50, 24, 51, 52, 27, 53, 28, 54, 29, 55, 29, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 16, below 38, 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 }, conformers { { x { { -3651, 10, -4 }, { 31427, 10, -4 }, { 29934, 10, -4 }, { 9376, 10, -4 }, { -17126, 10, -4 }, { 29327, 10, -4 }, { 37728, 10, -4 }, { 22501, 10, -4 }, { 30637, 10, -4 }, { 33255, 10, -4 }, { 2242, 10, -3 }, { 23627, 10, -4 }, { -1481, 10, -3 }, { -27294, 10, -4 }, { 46224, 10, -4 }, { -2557, 10, -4 }, { 24475, 10, -4 }, { -37746, 10, -4 }, { 48276, 10, -4 }, { 37403, 10, -4 }, { -1629, 10, -3 }, { -20355, 10, -4 }, { -1911, 10, -3 }, { -21679, 10, -4 }, { -37295, 10, -4 }, { -4759, 10, -3 }, { -46946, 10, -4 }, { -57242, 10, -4 }, { -56919, 10, -4 }, { 38988, 10, -4 }, { 23029, 10, -4 }, { 37224, 10, -4 }, { 48325, 10, -4 }, { 12179, 10, -4 }, { 21988, 10, -4 }, { 36213, 10, -4 }, { 20571, 10, -4 }, { -12499, 10, -4 }, { 13352, 10, -4 }, { 29377, 10, -4 }, { 2343, 10, -3 }, { -24314, 10, -4 }, { -31838, 10, -4 }, { 54849, 10, -4 }, { 8615, 10, -4 }, { 16656, 10, -4 }, { 5834, 10, -3 }, { 39018, 10, -4 }, { -138, 10, -2 }, { -21449, 10, -4 }, { -19285, 10, -4 }, { -24208, 10, -4 }, { -29551, 10, -4 }, { -47966, 10, -4 }, { -46692, 10, -4 }, { -65011, 10, -4 }, { -64433, 10, -4 } }, y { { -29488, 10, -4 }, { 8105, 10, -4 }, { 36494, 10, -4 }, { -9966, 10, -4 }, { -6362, 10, -4 }, { 16564, 10, -4 }, { 14696, 10, -4 }, { 29683, 10, -4 }, { 27885, 10, -4 }, { -5626, 10, -4 }, { -14662, 10, -4 }, { 4927, 10, -3 }, { -8397, 10, -4 }, { -13923, 10, -4 }, { -10849, 10, -4 }, { -17346, 10, -4 }, { -28315, 10, -4 }, { -3377, 10, -4 }, { -24502, 10, -4 }, { -33234, 10, -4 }, { 5636, 10, -4 }, { -1625, 10, -3 }, { 3437, 10, -4 }, { -1041, 10, -3 }, { 3681, 10, -4 }, { -947, 10, -4 }, { 13424, 10, -4 }, { 8798, 10, -4 }, { 15983, 10, -4 }, { 18598, 10, -4 }, { 11413, 10, -4 }, { 822, 10, -3 }, { 16561, 10, -4 }, { 27639, 10, -4 }, { 36081, 10, -4 }, { 32934, 10, -4 }, { 25788, 10, -4 }, { 1503, 10, -4 }, { 48024, 10, -4 }, { 54516, 10, -4 }, { 55831, 10, -4 }, { -18318, 10, -4 }, { -22238, 10, -4 }, { -4219, 10, -4 }, { 75, 10, -4 }, { -35758, 10, -4 }, { -28332, 10, -4 }, { -43862, 10, -4 }, { 14743, 10, -4 }, { -26563, 10, -4 }, { 10987, 10, -4 }, { -15574, 10, -4 }, { 1782, 10, -4 }, { -6505, 10, -4 }, { 19025, 10, -4 }, { 10787, 10, -4 }, { 2357, 10, -3 } }, z { { 3846, 10, -4 }, { 2036, 10, -4 }, { -755, 10, -4 }, { 2477, 10, -4 }, { -14287, 10, -4 }, { 13854, 10, -4 }, { -9444, 10, -4 }, { 9918, 10, -4 }, { -12624, 10, -4 }, { 402, 10, -3 }, { 4259, 10, -4 }, { -405, 10, -3 }, { 118, 10, -4 }, { 7328, 10, -4 }, { 5862, 10, -4 }, { 2393, 10, -4 }, { 6251, 10, -4 }, { 10079, 10, -4 }, { 7854, 10, -4 }, { 805, 10, -3 }, { -20519, 10, -4 }, { -22962, 10, -4 }, { -3382, 10, -3 }, { -35366, 10, -4 }, { 21997, 10, -4 }, { 636, 10, -4 }, { 24539, 10, -4 }, { 3177, 10, -4 }, { 1513, 10, -3 }, { 18646, 10, -4 }, { 21213, 10, -4 }, { -18284, 10, -4 }, { -7292, 10, -4 }, { 6761, 10, -4 }, { 18812, 10, -4 }, { -20607, 10, -4 }, { -16491, 10, -4 }, { 4302, 10, -4 }, { -7657, 10, -4 }, { -11761, 10, -4 }, { 4723, 10, -4 }, { 16952, 10, -4 }, { 1784, 10, -4 }, { 5803, 10, -4 }, { 1, 10, -1 }, { 6551, 10, -4 }, { 9268, 10, -4 }, { 9608, 10, -4 }, { -15236, 10, -4 }, { -19888, 10, -4 }, { -41552, 10, -4 }, { -44519, 10, -4 }, { 29374, 10, -4 }, { -8686, 10, -4 }, { 3384, 10, -3 }, { -4146, 10, -4 }, { 17108, 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 "0051049800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 87291, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45675, 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 { "10165383 225 17897181306455207236", "10615611 76 18059866051907596857", "10764073 3 17972887964885267005", "10937287 8 17904772420348336536", "12160290 23 15697431273622841079", "12633257 1 18336835190959779227", "12786520 15 18412263917786852748", "13878862 14 18261377937186331325", "14114211 80 17754479046640002172", "15163728 17 16987463948582198697", "151778 21 18261116334917764900", "15806764 133 17822283536032589982", "17980427 23 17845350255381547610", "21033648 29 17676754397288209943", "21792961 116 17605554341623709594", "21860390 5 18200328605825171047", "22122407 14 18339375054620475649", "5081480 168 18411136918637140900", "508180 173 17687703243767486725", "5252454 2 18043254746077753588", "54728670 133 17761193429306664304", "633830 44 18126289877024090892", "6823239 73 16153708704554780628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57101, 10, -2 }, { 1155, 10, -2 }, { 448, 10, -2 }, { 269, 10, -2 }, { 755, 10, -2 }, { 424, 10, -2 }, { 27, 10, -1 }, { 179, 10, -2 }, { -585, 10, -2 }, { -749, 10, -2 }, { -35, 10, -2 }, { 379, 10, -2 }, { 0, 10, 0 }, { -276, 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 { 1222469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 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, 38, 8, 80, 34, 31, 76, 55, 70, 83, 84, 32, 13, 77, 82, 72, 68, 48, 81, 43, 35, 56, 7, 78, 61, 79, 47, 51, 25, 62, 64, 58, 42, 53, 44, 88, 10, 86, 22, 17, 16, 41, 9, 54, 40, 15, 49, 63, 50, 85, 73, 29, 12, 46, 11, 6, 67, 57, 60, 75, 4, 71, 39, 33, 36, 14, 74, 59, 30, 65, 19, 18, 3, 66, 5, 87, 52, 37, 20, 21, 45, 69, 27, 26, 23, 28, 2, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.1", "11 0.12", "12 0.27", "13 0.32", "14 0.14", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.3", "22 -0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.55", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 82, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 cation", "5 5 21 22 23 24 rings", "6 10 11 15 17 19 20 rings", "6 18 25 26 27 28 29 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }