PC-Compounds ::= { { id { id cid 16620519 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 19, 10, 11, 12, 13, 14, 40, 19, 20, 45, 16, 21, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 38, 39, 15, 17, 16, 18, 19, 22, 41, 23, 42, 21, 24, 25, 23, 43, 44, 26, 46, 27, 47, 27, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 28707, 10, -4 }, { -2675, 10, -3 }, { 39242, 10, -4 }, { 7319, 10, -4 }, { -34352, 10, -4 }, { -20841, 10, -4 }, { 61826, 10, -4 }, { 55045, 10, -4 }, { 59834, 10, -4 }, { 40417, 10, -4 }, { 45054, 10, -4 }, { 25247, 10, -4 }, { 20926, 10, -4 }, { -477, 10, -4 }, { -14097, 10, -4 }, { -20917, 10, -4 }, { 5657, 10, -4 }, { -21584, 10, -4 }, { -27681, 10, -4 }, { -34374, 10, -4 }, { -27496, 10, -4 }, { -183, 10, -3 }, { -15452, 10, -4 }, { -41076, 10, -4 }, { -2739, 10, -3 }, { -40899, 10, -4 }, { -34058, 10, -4 }, { 72517, 10, -4 }, { 57575, 10, -4 }, { 55627, 10, -4 }, { 60415, 10, -4 }, { 65542, 10, -4 }, { 63813, 10, -4 }, { 3629, 10, -3 }, { 34763, 10, -4 }, { 39571, 10, -4 }, { 44328, 10, -4 }, { 18752, 10, -4 }, { 24032, 10, -4 }, { 2265, 10, -4 }, { 16114, 10, -4 }, { -32221, 10, -4 }, { 2931, 10, -4 }, { -21283, 10, -4 }, { -3919, 10, -3 }, { -46404, 10, -4 }, { -22117, 10, -4 }, { -46079, 10, -4 }, { -33921, 10, -4 } }, y { { 16985, 10, -4 }, { 13101, 10, -4 }, { -7592, 10, -4 }, { 8857, 10, -4 }, { -7221, 10, -4 }, { -1811, 10, -4 }, { -18956, 10, -4 }, { -5997, 10, -4 }, { -21307, 10, -4 }, { -5625, 10, -4 }, { -20451, 10, -4 }, { -6741, 10, -4 }, { 782, 10, -3 }, { 20647, 10, -4 }, { 20084, 10, -4 }, { 718, 10, -3 }, { 32962, 10, -4 }, { 31834, 10, -4 }, { 4764, 10, -4 }, { -16776, 10, -4 }, { -13985, 10, -4 }, { 44712, 10, -4 }, { 44149, 10, -4 }, { -28898, 10, -4 }, { -23594, 10, -4 }, { -38392, 10, -4 }, { -35748, 10, -4 }, { -18574, 10, -4 }, { -27357, 10, -4 }, { -4969, 10, -4 }, { 2548, 10, -4 }, { -13842, 10, -4 }, { -31139, 10, -4 }, { 4103, 10, -4 }, { -133, 10, -2 }, { -28824, 10, -4 }, { -21568, 10, -4 }, { -12864, 10, -4 }, { -10294, 10, -4 }, { 204, 10, -4 }, { 34302, 10, -4 }, { 31559, 10, -4 }, { 5431, 10, -3 }, { 53298, 10, -4 }, { -9349, 10, -4 }, { -31037, 10, -4 }, { -21664, 10, -4 }, { -4785, 10, -3 }, { -43149, 10, -4 } }, z { { -9907, 10, -4 }, { 23821, 10, -4 }, { -3048, 10, -4 }, { -4644, 10, -4 }, { 16116, 10, -4 }, { -7841, 10, -4 }, { 11618, 10, -4 }, { 15921, 10, -4 }, { -3311, 10, -4 }, { 11469, 10, -4 }, { -7154, 10, -4 }, { -7209, 10, -4 }, { -7461, 10, -4 }, { -3933, 10, -4 }, { -975, 10, -4 }, { 1525, 10, -4 }, { -6231, 10, -4 }, { -32, 10, -3 }, { 14925, 10, -4 }, { 5926, 10, -4 }, { -5882, 10, -4 }, { -5573, 10, -4 }, { -2618, 10, -4 }, { 7696, 10, -4 }, { -16043, 10, -4 }, { -2504, 10, -4 }, { -14363, 10, -4 }, { 13976, 10, -4 }, { 17247, 10, -4 }, { 26817, 10, -4 }, { 1161, 10, -3 }, { -898, 10, -3 }, { -6067, 10, -4 }, { 14391, 10, -4 }, { 16921, 10, -4 }, { -2639, 10, -4 }, { -18041, 10, -4 }, { -837, 10, -4 }, { -17525, 10, -4 }, { -2925, 10, -4 }, { -8568, 10, -4 }, { 1906, 10, -4 }, { -7362, 10, -4 }, { -2123, 10, -4 }, { 24791, 10, -4 }, { 16921, 10, -4 }, { -25355, 10, -4 }, { -1215, 10, -4 }, { -22312, 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 "00FD9BE700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713682, 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 { 50778, 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 { "10319688 77 18336535118526568653", "10462674 125 16554486323856227638", "10483366 6 18267001888144908077", "10622 236 17984981755103771463", "11014199 57 18410858793276374582", "11049842 53 16966640078578175300", "11370993 144 17345196589076613274", "11552529 35 18130786729136221218", "11578080 2 17557421287408776249", "12107183 9 18269293403547669739", "12553582 1 18339654450120254071", "13004483 165 18411425033486026329", "13583140 156 17773859944897573076", "13911987 19 17248103428617662900", "14114206 34 17312820450946673688", "14117953 113 18341618084010527175", "14674994 50 17702643532894251933", "14844126 61 18263078821207257712", "14950920 106 17775566408266069250", "15042514 8 18337677421182611197", "15131766 46 15144108553613684206", "151778 21 10015050649818674774", "15230672 131 17545048105025513774", "15342168 16 10231217921900900483", "16728300 4 17534062956980641329", "17974551 9 15405879048913928797", "20775530 9 18198349656878294127", "21033648 29 17767951053372766952", "21133410 58 18049988189747615759", "23598288 3 18261406494002038677", "23728640 28 18192712237493355081", "3383291 50 18265612083566581393", "3459 110 18059562612410112472", "345986 75 17699868498827309699", "4409770 3 18190740834846462389", "463206 1 18187648075814471859", "484985 159 18261946337068324335", "5080951 261 17752186315750990708", "508706 21 18198624324659271998", "5223283 242 18044919402920405511", "5364581 5 18340189831739639840", "56633871 153 18342188747519742939", "613672 6 18266440157044871982", "7970288 3 18336264655873158074", "9981440 41 17760932835881295425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52398, 10, -2 }, { 1162, 10, -2 }, { 588, 10, -2 }, { 152, 10, -2 }, { 1999, 10, -2 }, { 401, 10, -2 }, { 59, 10, -2 }, { -1468, 10, -2 }, { 319, 10, -2 }, { -599, 10, -2 }, { -172, 10, -2 }, { -42, 10, -2 }, { -46, 10, -2 }, { -129, 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 { 1136187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2831, 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 { 2, 81, 4, 62, 12, 30, 88, 17, 78, 6, 46, 89, 61, 13, 105, 104, 69, 97, 37, 95, 96, 86, 106, 67, 35, 72, 8, 71, 44, 9, 24, 101, 108, 27, 60, 93, 70, 56, 85, 29, 80, 75, 49, 5, 92, 87, 34, 23, 109, 19, 65, 26, 39, 107, 76, 83, 16, 50, 58, 94, 31, 79, 77, 38, 22, 43, 64, 47, 25, 48, 55, 73, 42, 66, 100, 84, 74, 3, 7, 82, 11, 32, 10, 103, 51, 36, 91, 52, 33, 40, 98, 102, 59, 57, 90, 20, 28, 15, 68, 63, 53, 21, 99, 18, 1, 14, 54, 45, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.27", "11 0.27", "12 0.33", "13 0.57", "14 0.12", "15 0.09", "16 0.36", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.57", "20 0.12", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.55", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 -0.63" } }, { 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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 14 15 17 18 22 23 rings", "6 20 21 24 25 26 27 rings", "6 3 7 8 9 10 11 rings", "6 5 6 16 19 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }