PC-Compounds ::= { { id { id cid 53383164 }, 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 }, element { o, o, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35 }, aid2 { 11, 12, 20, 31, 8, 9, 12, 11, 19, 40, 13, 14, 34, 10, 11, 36, 13, 15, 16, 17, 14, 18, 20, 21, 37, 22, 38, 23, 39, 24, 41, 25, 42, 43, 27, 24, 44, 26, 45, 26, 46, 47, 28, 29, 34, 30, 48, 32, 49, 33, 50, 31, 51, 52, 35, 53, 35, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 11, below 36, 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 }, conformers { { x { { -7815, 10, -4 }, { 11637, 10, -4 }, { 32075, 10, -4 }, { 11926, 10, -4 }, { -21638, 10, -4 }, { 3899, 10, -3 }, { -21728, 10, -4 }, { -2071, 10, -4 }, { 19507, 10, -4 }, { -6382, 10, -4 }, { -10524, 10, -4 }, { 17558, 10, -4 }, { 32844, 10, -4 }, { 32257, 10, -4 }, { 14074, 10, -4 }, { 411, 10, -4 }, { -17154, 10, -4 }, { 4054, 10, -3 }, { -31513, 10, -4 }, { 39259, 10, -4 }, { 2183, 10, -3 }, { -3569, 10, -4 }, { -21132, 10, -4 }, { 35067, 10, -4 }, { -42634, 10, -4 }, { -14341, 10, -4 }, { 52297, 10, -4 }, { -41648, 10, -4 }, { -53951, 10, -4 }, { 53183, 10, -4 }, { 40621, 10, -4 }, { -5198, 10, -3 }, { -64282, 10, -4 }, { -18417, 10, -4 }, { -63297, 10, -4 }, { -3588, 10, -4 }, { 3771, 10, -4 }, { 877, 10, -3 }, { -2277, 10, -3 }, { -23213, 10, -4 }, { 50923, 10, -4 }, { -35431, 10, -4 }, { -26645, 10, -4 }, { 17497, 10, -4 }, { 1816, 10, -4 }, { -29538, 10, -4 }, { 4112, 10, -3 }, { 60223, 10, -4 }, { -32902, 10, -4 }, { -54828, 10, -4 }, { 61885, 10, -4 }, { 3636, 10, -3 }, { -51213, 10, -4 }, { -73091, 10, -4 }, { -71341, 10, -4 } }, y { { -13495, 10, -4 }, { 1201, 10, -3 }, { 22818, 10, -4 }, { -8216, 10, -4 }, { -20478, 10, -4 }, { -9943, 10, -4 }, { 57785, 10, -4 }, { -7354, 10, -4 }, { -1977, 10, -3 }, { 693, 10, -3 }, { -14105, 10, -4 }, { 2126, 10, -4 }, { -20386, 10, -4 }, { 705, 10, -4 }, { -30553, 10, -4 }, { 14809, 10, -4 }, { 12238, 10, -4 }, { -31721, 10, -4 }, { -27274, 10, -4 }, { 11725, 10, -4 }, { -41784, 10, -4 }, { 27995, 10, -4 }, { 25425, 10, -4 }, { -42381, 10, -4 }, { -18094, 10, -4 }, { 33304, 10, -4 }, { 13054, 10, -4 }, { -10915, 10, -4 }, { -16741, 10, -4 }, { 25778, 10, -4 }, { 31319, 10, -4 }, { -2384, 10, -4 }, { -8209, 10, -4 }, { 46813, 10, -4 }, { -1032, 10, -4 }, { -12276, 10, -4 }, { -30828, 10, -4 }, { 1079, 10, -3 }, { 665, 10, -3 }, { -2017, 10, -3 }, { -32266, 10, -4 }, { -35621, 10, -4 }, { -31626, 10, -4 }, { -50084, 10, -4 }, { 34006, 10, -4 }, { 29431, 10, -4 }, { -51109, 10, -4 }, { 5803, 10, -4 }, { -11883, 10, -4 }, { -22262, 10, -4 }, { 30341, 10, -4 }, { 40719, 10, -4 }, { 3205, 10, -4 }, { -715, 10, -3 }, { 5612, 10, -4 } }, z { { 13738, 10, -4 }, { 6631, 10, -4 }, { 15991, 10, -4 }, { -4969, 10, -4 }, { -3574, 10, -4 }, { 2848, 10, -4 }, { -19825, 10, -4 }, { -8975, 10, -4 }, { -8311, 10, -4 }, { -11353, 10, -4 }, { 1761, 10, -4 }, { 2463, 10, -4 }, { -4128, 10, -4 }, { 5825, 10, -4 }, { -15484, 10, -4 }, { -20646, 10, -4 }, { -4256, 10, -4 }, { -712, 10, -3 }, { 4496, 10, -4 }, { 1282, 10, -3 }, { -18411, 10, -4 }, { -22842, 10, -4 }, { -6452, 10, -4 }, { -14219, 10, -4 }, { 8679, 10, -4 }, { -15747, 10, -4 }, { 16995, 10, -4 }, { 20598, 10, -4 }, { 64, 10, -3 }, { 23129, 10, -4 }, { 22261, 10, -4 }, { 24478, 10, -4 }, { 4518, 10, -4 }, { -17997, 10, -4 }, { 16438, 10, -4 }, { -18636, 10, -4 }, { -18848, 10, -4 }, { -26312, 10, -4 }, { 3132, 10, -4 }, { -13604, 10, -4 }, { -3924, 10, -4 }, { -1426, 10, -4 }, { 13304, 10, -4 }, { -23918, 10, -4 }, { -3013, 10, -3 }, { -834, 10, -4 }, { -16474, 10, -4 }, { 15807, 10, -4 }, { 26971, 10, -4 }, { -8679, 10, -4 }, { 27619, 10, -4 }, { 25448, 10, -4 }, { 33759, 10, -4 }, { -1745, 10, -4 }, { 19457, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966698, 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 { 55874, 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 18200038473080575912", "11297750 10 18266183829143715126", "11445158 3 17631453371341152446", "11763715 3 15719383989707225404", "12422481 6 18263074564820983025", "12633046 712 17840036143442495076", "12788726 201 17822588147818496557", "12988421 55 17628889482867707872", "13383668 251 18130493207183128554", "13540713 4 18266731386139731540", "140371 6 18262807392522776055", "14790565 3 17769936002192920208", "15420108 30 17617378828200602020", "15775530 1 18266447725035236278", "15840311 113 18129957706639418451", "17913733 40 18059564828328205674", "17980427 23 18049721012552268327", "18393751 57 18053933237234557786", "1979834 28 18338806735319220939", "20600515 1 17459466822095234843", "20642791 268 18269281342741256557", "20739085 24 18192716867246164485", "21639891 77 17834118546145430018", "22182313 1 18261668195244522911", "22223350 30 17755854226174144176", "25223398 141 17681286460022541109", "3380486 145 18264472048769186055", "3493558 16 18059871553439047953", "44802255 64 14187618267506810848", "5171179 24 18269556031401062391", "552612 73 18340494370136432156", "563151 74 17918272081947499282", "613672 6 18041005068093989619", "621550 34 18341326768962943462", "6523845 18 18201441419974452208", "7399639 24 18340476855233262790", "9658208 31 17756145583691807237", "9777508 108 18046061550081989917", "9981440 41 17695859541940769824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 1196, 10, -2 }, { 626, 10, -2 }, { 25, 10, -1 }, { 938, 10, -2 }, { 391, 10, -2 }, { -33, 10, -2 }, { -251, 10, -2 }, { -1, 10, 1 }, { -285, 10, -2 }, { 478, 10, -2 }, { -27, 10, -2 }, { 208, 10, -2 }, { 659, 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 { 1518747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3576, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 78, 49, 76, 68, 70, 66, 51, 53, 72, 38, 11, 47, 18, 30, 79, 31, 64, 77, 46, 9, 34, 22, 39, 75, 10, 45, 42, 57, 35, 27, 40, 3, 37, 55, 44, 60, 73, 24, 32, 21, 28, 43, 69, 8, 33, 71, 61, 74, 6, 12, 56, 54, 25, 23, 29, 52, 20, 50, 62, 14, 2, 41, 26, 48, 67, 19, 5, 58, 65, 59, 36, 7, 63, 4, 13, 16, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.57", "10 -0.14", "11 0.57", "12 0.63", "13 0.18", "14 0.53", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.07", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.48", "35 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.63", "7 -0.56", "8 0.5", "9 0.12" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 3 20 27 30 31 rings", "6 10 16 17 22 23 26 rings", "6 25 28 29 32 33 35 rings", "6 4 6 9 12 13 14 rings", "6 9 13 15 18 21 24 rings" } } }, count { heavy-atom 35, 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 } } }