PC-Compounds ::= { { id { id cid 20853684 }, 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 }, element { cl, f, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 22, 26, 18, 29, 15, 17, 9, 12, 13, 16, 17, 32, 15, 19, 33, 10, 14, 13, 35, 36, 15, 30, 31, 14, 17, 18, 20, 21, 23, 24, 22, 34, 25, 37, 25, 26, 38, 27, 39, 40, 28, 28, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -70271, 10, -4 }, { 67126, 10, -4 }, { -51424, 10, -4 }, { 28781, 10, -4 }, { -25341, 10, -4 }, { 9373, 10, -4 }, { -33853, 10, -4 }, { 46168, 10, -4 }, { 4011, 10, -4 }, { -8668, 10, -4 }, { 3803, 10, -4 }, { 2339, 10, -3 }, { 58, 10, -3 }, { -10929, 10, -4 }, { 3281, 10, -3 }, { -47225, 10, -4 }, { -2361, 10, -3 }, { -55647, 10, -4 }, { 57667, 10, -4 }, { -51549, 10, -4 }, { -68782, 10, -4 }, { -64684, 10, -4 }, { 56628, 10, -4 }, { 70202, 10, -4 }, { -733, 10, -2 }, { 68124, 10, -4 }, { 81698, 10, -4 }, { 80659, 10, -4 }, { -45735, 10, -4 }, { 24549, 10, -4 }, { 25801, 10, -4 }, { -31389, 10, -4 }, { 47773, 10, -4 }, { -45495, 10, -4 }, { 13104, 10, -4 }, { -3003, 10, -4 }, { -75554, 10, -4 }, { 473, 10, -2 }, { 71162, 10, -4 }, { -83562, 10, -4 }, { 91459, 10, -4 }, { 89607, 10, -4 }, { -53191, 10, -4 }, { -37039, 10, -4 }, { -4249, 10, -3 } }, y { { -26439, 10, -4 }, { 9983, 10, -4 }, { 24283, 10, -4 }, { 329, 10, -3 }, { -18661, 10, -4 }, { -188, 10, -3 }, { 245, 10, -3 }, { -3201, 10, -4 }, { 10069, 10, -4 }, { 9458, 10, -4 }, { -23138, 10, -4 }, { -4266, 10, -4 }, { -10503, 10, -4 }, { -3075, 10, -4 }, { -88, 10, -3 }, { 1493, 10, -4 }, { -7246, 10, -4 }, { 12442, 10, -4 }, { -1312, 10, -4 }, { -10516, 10, -4 }, { 11352, 10, -4 }, { -11606, 10, -4 }, { 3484, 10, -4 }, { -4207, 10, -4 }, { -671, 10, -4 }, { 5386, 10, -4 }, { -2307, 10, -4 }, { 2489, 10, -4 }, { 3373, 10, -3 }, { -14753, 10, -4 }, { 1964, 10, -4 }, { 11497, 10, -4 }, { -6711, 10, -4 }, { -19399, 10, -4 }, { -27013, 10, -4 }, { -29445, 10, -4 }, { 19825, 10, -4 }, { 5951, 10, -4 }, { -7949, 10, -4 }, { -1374, 10, -4 }, { -4561, 10, -4 }, { 3968, 10, -4 }, { 36961, 10, -4 }, { 29489, 10, -4 }, { 42445, 10, -4 } }, z { { -17474, 10, -4 }, { -30449, 10, -4 }, { 5383, 10, -4 }, { -3979, 10, -4 }, { -1331, 10, -4 }, { 14922, 10, -4 }, { 3774, 10, -4 }, { 10488, 10, -4 }, { 17468, 10, -4 }, { 13547, 10, -4 }, { 5996, 10, -4 }, { 18236, 10, -4 }, { 9388, 10, -4 }, { 8573, 10, -4 }, { 6831, 10, -4 }, { -831, 10, -4 }, { 3442, 10, -4 }, { 11, 10, -3 }, { 2815, 10, -4 }, { -6203, 10, -4 }, { -4457, 10, -4 }, { -10769, 10, -4 }, { -10242, 10, -4 }, { 8205, 10, -4 }, { -9896, 10, -4 }, { -17909, 10, -4 }, { 537, 10, -4 }, { -1252, 10, -3 }, { -3655, 10, -4 }, { 21136, 10, -4 }, { 26927, 10, -4 }, { 7745, 10, -4 }, { 19907, 10, -4 }, { -7117, 10, -4 }, { 7196, 10, -4 }, { 1871, 10, -4 }, { -3803, 10, -4 }, { -1511, 10, -3 }, { 18366, 10, -4 }, { -13412, 10, -4 }, { 4731, 10, -4 }, { -18493, 10, -4 }, { -10989, 10, -4 }, { -8774, 10, -4 }, { 2097, 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 "013E33B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819988, 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 { 50747, 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 { "10 15 13406793328782866216", "10391435 84 15697704996368055646", "106641 1 10809348832081942650", "10670039 82 18409442575440228485", "11135609 127 18188772877396317316", "11315181 36 17313103056412159403", "11315621 246 18130493237442656719", "11646440 116 14273459176238204302", "12082328 90 18343861104399031383", "13540713 4 17983850365822042914", "13540713 5 17983580697810655722", "13668630 136 16917066680957184911", "13673619 4 15267344015936115098", "13685833 64 15482672390199525570", "13782708 43 15626226780179521378", "14202776 33 18187640263780429589", "14856354 85 18410291445920124495", "15183329 4 18334576841262691536", "15276724 80 17240478087987414796", "15419008 91 17274521171143723632", "15510800 12 15697733591874775254", "1577012 14 18187640276274369403", "17134984 74 17275107224390926366", "18335252 114 17312816096345460958", "18603816 31 13758062027013479421", "20105231 36 18131069385852248935", "2026 5 16343705434921522519", "21150785 3 18260264157550564699", "21267235 1 18130781309536554411", "22224240 67 13479133501282431528", "23081809 10 18260258616657534179", "23522609 53 18189623747975238345", "23559900 14 15625643025019962131", "23576562 1 18117281565166695788", "2838139 119 17458347429143168612", "328310 630 17240493510750737460", "4169191 19 17095243605142054109", "44555599 121 17676494947500126308", "445580 37 18411139113038673353", "44880568 143 17846786187191968312", "5104073 3 11531020972869737680", "5219985 9 12031785868465428738", "5364581 5 12180431066312642975", "58902169 19 18040433326353498190", "5911458 16 17894636924436733252", "59682541 35 13912330075284579697", "5969126 39 15123791747358669032", "9689198 14 14273738469218554020", "999808 66 15985105232333863517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54391, 10, -2 }, { 27, 10, 0 }, { 21, 10, -1 }, { 176, 10, -2 }, { 213, 10, -1 }, { 62, 10, -2 }, { -7, 10, -1 }, { -3, 10, -1 }, { -155, 10, -1 }, { -621, 10, -2 }, { -48, 10, -2 }, { 299, 10, -2 }, { 4, 10, -2 }, { -201, 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 { 1164757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3012, 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, 215, 98, 281, 209, 292, 170, 283, 276, 267, 180, 271, 122, 137, 112, 177, 310, 133, 244, 135, 253, 230, 126, 295, 258, 221, 8, 176, 249, 218, 100, 213, 300, 184, 148, 162, 298, 50, 217, 214, 171, 305, 202, 109, 157, 247, 123, 168, 238, 297, 172, 131, 86, 303, 35, 103, 273, 266, 115, 233, 97, 231, 161, 169, 165, 151, 130, 219, 263, 46, 139, 211, 38, 194, 91, 54, 83, 293, 284, 227, 155, 234, 173, 71, 232, 129, 95, 178, 182, 15, 280, 257, 84, 150, 75, 239, 127, 251, 78, 29, 94, 229, 140, 85, 124, 224, 52, 299, 132, 265, 196, 36, 30, 121, 41, 192, 101, 289, 10, 113, 82, 152, 274, 81, 107, 262, 106, 245, 186, 197, 311, 304, 254, 79, 190, 99, 39, 226, 141, 248, 56, 187, 282, 110, 40, 175, 222, 203, 57, 308, 188, 65, 104, 16, 242, 117, 160, 286, 2, 294, 307, 200, 136, 154, 208, 264, 212, 59, 285, 61, 246, 32, 216, 288, 166, 17, 25, 237, 268, 72, 309, 252, 195, 220, 207, 43, 28, 37, 270, 93, 128, 167, 312, 76, 269, 102, 20, 225, 277, 163, 261, 31, 48, 63, 64, 236, 243, 120, 142, 22, 228, 296, 125, 259, 60, 14, 77, 88, 134, 223, 199, 159, 301, 118, 119, 18, 49, 69, 51, 287, 89, 26, 19, 240, 42, 24, 73, 272, 111, 53, 279, 302, 68, 114, 47, 275, 185, 62, 23, 6, 191, 164, 235, 144, 21, 12, 33, 153, 138, 87, 205, 290, 174, 158, 201, 291, 3, 96, 256, 90, 13, 183, 146, 250, 306, 204, 210, 70, 206, 145, 92, 9, 260, 67, 156, 44, 193, 66, 241, 27, 198, 149, 45, 278, 255, 147, 80, 116, 179, 108, 11, 143, 7, 189, 105, 34, 58, 4, 55, 74, 181, 5 } } } } }, 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 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.08", "19 0.12", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 8, 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 { "10", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 18 20 21 22 25 rings", "6 19 23 24 26 27 28 rings" } } }, count { heavy-atom 29, 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 14 } } }