PC-Compounds ::= { { id { id cid 67694121 }, 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 { s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 21, 31, 32, 32, 32, 15, 20, 19, 25, 18, 21, 31, 14, 15, 18, 12, 31, 42, 13, 21, 33, 16, 34, 35, 19, 36, 37, 38, 39, 23, 24, 18, 20, 22, 40, 41, 27, 26, 43, 28, 44, 29, 45, 28, 29, 30, 32, 30, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 13, bottom 21, below 33, 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 }, conformers { { x { { -67429, 10, -4 }, { 51154, 10, -4 }, { 35966, 10, -4 }, { 56041, 10, -4 }, { 32024, 10, -4 }, { 1193, 10, -4 }, { 29775, 10, -4 }, { -73622, 10, -4 }, { -46163, 10, -4 }, { 2425, 10, -3 }, { -43429, 10, -4 }, { -50199, 10, -4 }, { -48625, 10, -4 }, { 19031, 10, -4 }, { 21641, 10, -4 }, { -35483, 10, -4 }, { 33792, 10, -4 }, { 29055, 10, -4 }, { 404, 10, -3 }, { 35186, 10, -4 }, { -64652, 10, -4 }, { 37411, 10, -4 }, { -34163, 10, -4 }, { -24506, 10, -4 }, { -1089, 10, -3 }, { 42462, 10, -4 }, { 40443, 10, -4 }, { -21867, 10, -4 }, { -12209, 10, -4 }, { 4401, 10, -3 }, { -50551, 10, -4 }, { 46315, 10, -4 }, { -46278, 10, -4 }, { -56613, 10, -4 }, { -49948, 10, -4 }, { 21581, 10, -4 }, { 24022, 10, -4 }, { 21003, 10, -4 }, { 12065, 10, -4 }, { 48, 10, -3 }, { -798, 10, -4 }, { -33363, 10, -4 }, { 36391, 10, -4 }, { -42651, 10, -4 }, { -25394, 10, -4 }, { 41716, 10, -4 }, { -21343, 10, -4 }, { -3686, 10, -4 }, { 48005, 10, -4 } }, y { { 26273, 10, -4 }, { 40116, 10, -4 }, { 34366, 10, -4 }, { 2632, 10, -3 }, { -1336, 10, -3 }, { -29411, 10, -4 }, { -1902, 10, -3 }, { 79, 10, -3 }, { 41265, 10, -4 }, { -2613, 10, -3 }, { 18211, 10, -4 }, { 5501, 10, -4 }, { -2824, 10, -4 }, { -39078, 10, -4 }, { -21749, 10, -4 }, { -9844, 10, -4 }, { -4315, 10, -4 }, { -17086, 10, -4 }, { -38569, 10, -4 }, { -3166, 10, -4 }, { 8956, 10, -4 }, { 632, 10, -3 }, { -2265, 10, -3 }, { -3599, 10, -4 }, { -22966, 10, -4 }, { 1806, 10, -3 }, { 8493, 10, -4 }, { -29211, 10, -4 }, { -1016, 10, -3 }, { 19131, 10, -4 }, { 29876, 10, -4 }, { 29458, 10, -4 }, { 433, 10, -4 }, { -1034, 10, -3 }, { 3421, 10, -4 }, { -46472, 10, -4 }, { -42037, 10, -4 }, { -30478, 10, -4 }, { -16405, 10, -4 }, { -48517, 10, -4 }, { -35659, 10, -4 }, { 18553, 10, -4 }, { 5546, 10, -4 }, { -27636, 10, -4 }, { 6368, 10, -4 }, { 939, 10, -3 }, { -39278, 10, -4 }, { -5249, 10, -4 }, { 28169, 10, -4 } }, z { { -7225, 10, -4 }, { 1928, 10, -4 }, { 16385, 10, -4 }, { 18009, 10, -4 }, { -24974, 10, -4 }, { 10625, 10, -4 }, { 15259, 10, -4 }, { -8347, 10, -4 }, { -3737, 10, -4 }, { -6237, 10, -4 }, { -319, 10, -3 }, { -4307, 10, -4 }, { 8393, 10, -4 }, { -2189, 10, -4 }, { -19852, 10, -4 }, { 8984, 10, -4 }, { -2573, 10, -4 }, { 3169, 10, -4 }, { 131, 10, -4 }, { -16414, 10, -4 }, { -6812, 10, -4 }, { 5743, 10, -4 }, { 3613, 10, -4 }, { 14905, 10, -4 }, { 10089, 10, -4 }, { 133, 10, -4 }, { -2198, 10, -3 }, { 4166, 10, -4 }, { 15459, 10, -4 }, { -13693, 10, -4 }, { -4404, 10, -4 }, { 8946, 10, -4 }, { -13197, 10, -4 }, { 9012, 10, -4 }, { 17336, 10, -4 }, { -9854, 10, -4 }, { 711, 10, -3 }, { -26425, 10, -4 }, { -20151, 10, -4 }, { 3042, 10, -4 }, { -9282, 10, -4 }, { -1909, 10, -4 }, { 16538, 10, -4 }, { -994, 10, -4 }, { 19146, 10, -4 }, { -32733, 10, -4 }, { 127, 10, -4 }, { 20075, 10, -4 }, { -18212, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0408EE2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 748861, 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 { 40631, 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 18270414896074560274", "10675989 125 18339361842778495705", "11331351 85 17037248498963774819", "11720765 8 18056489344425352062", "11828042 207 17614530693896233045", "12047536 79 12107790701205939439", "12422481 6 16515677806664718815", "12633257 1 15213300884537389538", "133061 13 17768801310488587896", "14187579 7 18268994190145334825", "14251764 30 9295021179539835920", "14739800 52 18041271059719184891", "15082195 135 18269835312029091739", "15721738 15 18200317598003137999", "16708801 149 18040438776508871437", "16988056 13 18195813955811801350", "19053607 189 18187088368439942405", "20715895 44 18335979757864813819", "21049683 118 17168429251651918171", "21133410 221 16480204542544286312", "21388113 180 18411419526963361025", "21968339 14 17846498136820020560", "23559900 14 18270971124225360834", "2838139 119 18262233310304572539", "34797466 226 18202567246729577479", "376196 1 18408610261769940466", "3862424 121 15912467135438930421", "44249763 50 18057597866260693331", "44317340 157 18268717113293873331", "508180 173 17903936464882689410", "5223283 242 17123129213720975815", "54131252 526 13534267704789374968", "550186 72 18191029096346143675", "550186 83 16226342420989385068", "56633871 153 10665229276425267265", "5951187 136 18341895134643142006", "6036956 94 17469322999146376309", "6677587 24 17702931565964685916", "9849439 229 18261391199528551859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60126, 10, -2 }, { 1666, 10, -2 }, { 56, 10, -1 }, { 179, 10, -2 }, { 2008, 10, -2 }, { 129, 10, -2 }, { 43, 10, -2 }, { 1833, 10, -2 }, { 315, 10, -2 }, { -267, 10, -2 }, { -84, 10, -2 }, { -226, 10, -2 }, { 14, 10, -2 }, { 333, 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 { 1298082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 145, 16, 54, 94, 24, 48, 92, 85, 142, 19, 115, 9, 32, 107, 55, 112, 35, 58, 139, 82, 138, 143, 175, 63, 38, 129, 160, 33, 108, 28, 158, 122, 69, 136, 20, 173, 22, 44, 168, 43, 83, 14, 164, 101, 78, 45, 40, 95, 88, 42, 25, 46, 161, 8, 130, 152, 174, 98, 144, 159, 89, 5, 26, 90, 134, 153, 106, 15, 72, 124, 119, 111, 128, 77, 34, 114, 141, 133, 75, 157, 147, 105, 84, 140, 37, 109, 62, 99, 169, 12, 166, 21, 74, 148, 66, 61, 29, 68, 87, 49, 39, 56, 102, 70, 118, 126, 149, 97, 96, 11, 53, 60, 71, 59, 163, 117, 150, 91, 121, 50, 137, 7, 116, 154, 3, 100, 156, 57, 64, 155, 76, 10, 65, 23, 103, 132, 31, 86, 172, 67, 36, 18, 120, 170, 146, 162, 151, 110, 73, 135, 17, 113, 171, 125, 127, 2, 13, 79, 51, 167, 80, 131, 6, 81, 104, 165, 41, 30, 4, 27, 93, 123, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.28", "10 -0.66", "11 -0.73", "12 0.36", "13 0.14", "14 0.3", "15 0.58", "16 -0.14", "17 0.09", "18 0.54", "19 0.28", "2 -0.34", "20 0.08", "21 0.65", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.77", "32 1.16", "4 -0.34", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { "8", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 1 11 12 21 31 rings", "6 16 23 24 25 28 29 rings", "6 17 20 22 26 27 30 rings", "6 5 10 15 17 18 20 rings" } } }, count { heavy-atom 32, 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 4 } } }