PC-Compounds ::= { { id { id cid 25692075 }, 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, 58 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 17, 16, 23, 13, 26, 27, 27, 28, 12, 18, 28, 30, 50, 11, 12, 15, 11, 14, 19, 36, 14, 16, 37, 27, 38, 39, 20, 18, 21, 22, 20, 40, 41, 24, 42, 25, 43, 28, 44, 45, 25, 46, 47, 29, 48, 49, 51, 52, 53, 31, 32, 33, 54, 34, 55, 35, 56, 35, 57, 58 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 15, right 11, rtop 36, rbottom 10, parity opposite, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -56887, 10, -4 }, { 29115, 10, -4 }, { 15703, 10, -4 }, { -31767, 10, -4 }, { -9458, 10, -4 }, { 53231, 10, -4 }, { -54488, 10, -4 }, { 57637, 10, -4 }, { -33672, 10, -4 }, { -12232, 10, -4 }, { -26864, 10, -4 }, { -47731, 10, -4 }, { 8818, 10, -4 }, { -5074, 10, -4 }, { -24998, 10, -4 }, { 15553, 10, -4 }, { -71354, 10, -4 }, { -68054, 10, -4 }, { -5497, 10, -4 }, { 8395, 10, -4 }, { -84665, 10, -4 }, { -78464, 10, -4 }, { 36375, 10, -4 }, { -94776, 10, -4 }, { -91737, 10, -4 }, { 14492, 10, -4 }, { -21757, 10, -4 }, { 50036, 10, -4 }, { 27219, 10, -4 }, { 70821, 10, -4 }, { 77015, 10, -4 }, { 77622, 10, -4 }, { 90012, 10, -4 }, { 90619, 10, -4 }, { 96814, 10, -4 }, { -32124, 10, -4 }, { -10335, 10, -4 }, { -30448, 10, -4 }, { -15887, 10, -4 }, { -10942, 10, -4 }, { 13498, 10, -4 }, { -87112, 10, -4 }, { -76204, 10, -4 }, { 31239, 10, -4 }, { 37586, 10, -4 }, { -105147, 10, -4 }, { -99734, 10, -4 }, { 12926, 10, -4 }, { 5956, 10, -4 }, { 53375, 10, -4 }, { 29108, 10, -4 }, { 3584, 10, -3 }, { 26603, 10, -4 }, { 71827, 10, -4 }, { 73492, 10, -4 }, { 94836, 10, -4 }, { 95928, 10, -4 }, { 106933, 10, -4 } }, y { { 11953, 10, -4 }, { 13021, 10, -4 }, { 23711, 10, -4 }, { -867, 10, -3 }, { -843, 10, -3 }, { 13767, 10, -4 }, { -13715, 10, -4 }, { -8795, 10, -4 }, { -134, 10, -3 }, { 10228, 10, -4 }, { 9209, 10, -4 }, { -2464, 10, -4 }, { 17512, 10, -4 }, { 16557, 10, -4 }, { -12775, 10, -4 }, { 12138, 10, -4 }, { 2601, 10, -4 }, { -10974, 10, -4 }, { 4853, 10, -4 }, { 5809, 10, -4 }, { 6964, 10, -4 }, { -205, 10, -2 }, { 762, 10, -4 }, { -2668, 10, -4 }, { -16227, 10, -4 }, { 18194, 10, -4 }, { -9707, 10, -4 }, { 2822, 10, -4 }, { 20964, 10, -4 }, { -10644, 10, -4 }, { -23079, 10, -4 }, { -31, 10, -4 }, { -24903, 10, -4 }, { -1853, 10, -4 }, { -1429, 10, -3 }, { 17559, 10, -4 }, { 20846, 10, -4 }, { -2229, 10, -3 }, { -1452, 10, -3 }, { -93, 10, -4 }, { 1647, 10, -4 }, { 17534, 10, -4 }, { -31118, 10, -4 }, { -7214, 10, -4 }, { -2132, 10, -4 }, { 496, 10, -4 }, { -23576, 10, -4 }, { 7354, 10, -4 }, { 22825, 10, -4 }, { -17024, 10, -4 }, { 31734, 10, -4 }, { 16495, 10, -4 }, { 1693, 10, -3 }, { -31433, 10, -4 }, { 987, 10, -3 }, { -34586, 10, -4 }, { 6402, 10, -4 }, { -15708, 10, -4 } }, z { { 1727, 10, -4 }, { 12803, 10, -4 }, { -906, 10, -3 }, { -24285, 10, -4 }, { -19247, 10, -4 }, { 2785, 10, -4 }, { 2492, 10, -4 }, { 7751, 10, -4 }, { 3559, 10, -4 }, { 1028, 10, -3 }, { 9433, 10, -4 }, { 2667, 10, -4 }, { 926, 10, -4 }, { 118, 10, -4 }, { -2044, 10, -4 }, { 11896, 10, -4 }, { 1003, 10, -4 }, { 1541, 10, -4 }, { 21251, 10, -4 }, { 22059, 10, -4 }, { 27, 10, -4 }, { 1086, 10, -4 }, { 13499, 10, -4 }, { -406, 10, -4 }, { 116, 10, -4 }, { -22158, 10, -4 }, { -16642, 10, -4 }, { 7326, 10, -4 }, { -29872, 10, -4 }, { 2954, 10, -4 }, { 4198, 10, -4 }, { -3017, 10, -4 }, { -528, 10, -4 }, { -7743, 10, -4 }, { -6498, 10, -4 }, { 13979, 10, -4 }, { -8383, 10, -4 }, { -1646, 10, -4 }, { 376, 10, -3 }, { 29258, 10, -4 }, { 30703, 10, -4 }, { -384, 10, -4 }, { 1486, 10, -4 }, { 7983, 10, -4 }, { 23994, 10, -4 }, { -116, 10, -3 }, { -232, 10, -4 }, { -21703, 10, -4 }, { -27221, 10, -4 }, { 11961, 10, -4 }, { -30457, 10, -4 }, { -24807, 10, -4 }, { -40018, 10, -4 }, { 8831, 10, -4 }, { -434, 10, -3 }, { 44, 10, -3 }, { -12396, 10, -4 }, { -10178, 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 "018807AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113286, 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 { 6104, 10, -2 } }, { 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 9439400233738133730", "10076449 9 16370724825093302653", "10165383 225 14490191613416640480", "10533779 47 13110975206209384388", "11456790 92 15410897383672489003", "12539745 222 17632581504910687841", "12592606 108 18409448089571321947", "12758862 56 17846207878060515059", "13383665 225 14852155166924645927", "13540713 4 14619134546289548408", "13726171 33 11242788381027059615", "13811026 1 17917996062027458615", "14118638 360 15213289790879015184", "15198563 99 16733266725822718764", "15320294 125 17632291277338669308", "15347590 135 13254803416759344242", "15773216 30 16950834791970705482", "15840311 113 18335982072926461396", "15849732 13 18410290328479300525", "1818759 1 18130790053187934530", "19315958 150 17988352793482348304", "20105231 36 18261396676582636755", "2026 5 18271525299723879654", "21057603 130 18412821401148745190", "22224240 67 13039184810175805696", "23569917 315 18269552918610719151", "23576562 1 16371583629268174595", "249057 3 17240486935097720219", "3178227 256 14692568823848693416", "3383291 50 17060622204735259335", "4353968 344 17489297574460707421", "4366758 6 13830131693481614413", "439807 62 18342176657666463034", "444769 64 17418086629549469055", "5028188 123 17022904575594809755", "54039377 194 18410294709208552043", "57527306 92 10953459635054588218", "57527452 28 18273217491052420970", "5937810 71 13262662705339042823", "6081469 158 18408885114581280782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68482, 10, -2 }, { 3242, 10, -2 }, { 225, 10, -2 }, { 188, 10, -2 }, { 1389, 10, -2 }, { 5, 10, -2 }, { 79, 10, -2 }, { 2271, 10, -2 }, { 345, 10, -2 }, { 188, 10, -2 }, { 71, 10, -2 }, { 105, 10, -2 }, { -86, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1470566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 11, 24, 19, 7, 37, 49, 12, 23, 3, 18, 36, 39, 26, 43, 42, 15, 34, 30, 10, 48, 33, 51, 46, 44, 50, 27, 8, 45, 35, 22, 41, 47, 31, 28, 16, 14, 21, 20, 32, 38, 6, 29, 17, 40, 5, 13, 4, 9, 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 { "48", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.08", "14 -0.15", "15 0.03", "16 0.08", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 -0.15", "25 -0.15", "26 0.28", "27 0.91", "28 0.57", "3 -0.36", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.9", "50 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.09" } }, { 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 { 11, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 27 anion", "5 1 7 12 17 18 rings", "6 10 13 14 16 19 20 rings", "6 17 18 21 22 24 25 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }