PC-Compounds ::= { { id { id cid 447715 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 62, 24, 71, 30, 74, 30, 6, 7, 12, 31, 9, 13, 32, 8, 16, 33, 11, 14, 20, 10, 18, 21, 15, 19, 34, 17, 22, 35, 15, 36, 14, 37, 38, 39, 40, 25, 41, 17, 42, 43, 44, 45, 23, 46, 47, 24, 48, 49, 50, 51, 52, 53, 54, 55, 26, 27, 56, 24, 57, 58, 59, 28, 60, 61, 29, 63, 64, 65, 66, 67, 68, 69, 70, 30, 72, 73 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 12, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 16, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 18, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 19, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 22, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 25, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 11, top 26, bottom 27, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 19, bottom 23, below 59, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -15149, 10, -4 }, { -48229, 10, -4 }, { 6806, 10, -3 }, { 75637, 10, -4 }, { -8967, 10, -4 }, { -14522, 10, -4 }, { 5934, 10, -4 }, { 14388, 10, -4 }, { -29907, 10, -4 }, { -38221, 10, -4 }, { 28373, 10, -4 }, { -17005, 10, -4 }, { -5781, 10, -4 }, { 9242, 10, -4 }, { -31865, 10, -4 }, { 13703, 10, -4 }, { 2846, 10, -3 }, { -34805, 10, -4 }, { -4148, 10, -3 }, { 14012, 10, -4 }, { -32531, 10, -4 }, { 40353, 10, -4 }, { -49247, 10, -4 }, { -50857, 10, -4 }, { -39925, 10, -4 }, { 53464, 10, -4 }, { 39319, 10, -4 }, { -54079, 10, -4 }, { 54489, 10, -4 }, { 67132, 10, -4 }, { -9976, 10, -4 }, { -13433, 10, -4 }, { 6561, 10, -4 }, { -479, 10, -2 }, { 28396, 10, -4 }, { -13107, 10, -4 }, { -7181, 10, -4 }, { -9002, 10, -4 }, { 10901, 10, -4 }, { 14253, 10, -4 }, { -32255, 10, -4 }, { 11726, 10, -4 }, { 11143, 10, -4 }, { 33469, 10, -4 }, { 33641, 10, -4 }, { -28527, 10, -4 }, { -3374, 10, -3 }, { -32296, 10, -4 }, { -46407, 10, -4 }, { 18315, 10, -4 }, { 19577, 10, -4 }, { 3855, 10, -4 }, { -28596, 10, -4 }, { -28043, 10, -4 }, { -43273, 10, -4 }, { 40668, 10, -4 }, { -55803, 10, -4 }, { -52238, 10, -4 }, { -61267, 10, -4 }, { -35113, 10, -4 }, { -4006, 10, -3 }, { -18827, 10, -4 }, { 6197, 10, -3 }, { 54601, 10, -4 }, { 36061, 10, -4 }, { 32786, 10, -4 }, { 49131, 10, -4 }, { -54258, 10, -4 }, { -60091, 10, -4 }, { -59068, 10, -4 }, { -54563, 10, -4 }, { 46275, 10, -4 }, { 54497, 10, -4 }, { 76259, 10, -4 } }, y { { -18338, 10, -4 }, { 14723, 10, -4 }, { -172, 10, -3 }, { -912, 10, -3 }, { -6093, 10, -4 }, { 7621, 10, -4 }, { -6891, 10, -4 }, { 4332, 10, -4 }, { 9491, 10, -4 }, { -3059, 10, -4 }, { 161, 10, -4 }, { -17807, 10, -4 }, { 19524, 10, -4 }, { 1771, 10, -3 }, { -16525, 10, -4 }, { -19587, 10, -4 }, { -15211, 10, -4 }, { 22357, 10, -4 }, { -1876, 10, -4 }, { 4512, 10, -4 }, { 115, 10, -2 }, { 6902, 10, -4 }, { 21375, 10, -4 }, { 9982, 10, -4 }, { -28709, 10, -4 }, { 1355, 10, -4 }, { 22109, 10, -4 }, { -28272, 10, -4 }, { 29, 10, -2 }, { -3347, 10, -4 }, { -6695, 10, -4 }, { 7599, 10, -4 }, { -579, 10, -3 }, { -2528, 10, -4 }, { 2324, 10, -4 }, { -27195, 10, -4 }, { 21092, 10, -4 }, { 28793, 10, -4 }, { 18293, 10, -4 }, { 26327, 10, -4 }, { -16714, 10, -4 }, { -27626, 10, -4 }, { -23328, 10, -4 }, { -18362, 10, -4 }, { -20014, 10, -4 }, { 24276, 10, -4 }, { 31188, 10, -4 }, { -814, 10, -4 }, { -10836, 10, -4 }, { -455, 10, -3 }, { 13011, 10, -4 }, { 5361, 10, -4 }, { 327, 10, -3 }, { 20751, 10, -4 }, { 12219, 10, -4 }, { 4657, 10, -4 }, { 19663, 10, -4 }, { 30928, 10, -4 }, { 6549, 10, -4 }, { -37797, 10, -4 }, { -2974, 10, -3 }, { -26751, 10, -4 }, { 6462, 10, -4 }, { -9216, 10, -4 }, { 25099, 10, -4 }, { 26532, 10, -4 }, { 26719, 10, -4 }, { -26625, 10, -4 }, { -20512, 10, -4 }, { -37824, 10, -4 }, { 21859, 10, -4 }, { -2164, 10, -4 }, { 13498, 10, -4 }, { -5721, 10, -4 } }, z { { -12682, 10, -4 }, { -30223, 10, -4 }, { -28632, 10, -4 }, { -8545, 10, -4 }, { 7348, 10, -4 }, { 2432, 10, -4 }, { 3662, 10, -4 }, { 10054, 10, -4 }, { 5378, 10, -4 }, { 661, 10, -4 }, { 4877, 10, -4 }, { 1424, 10, -4 }, { 7348, 10, -4 }, { 4573, 10, -4 }, { 5065, 10, -4 }, { 7035, 10, -4 }, { 6561, 10, -4 }, { -2102, 10, -4 }, { -14332, 10, -4 }, { 25541, 10, -4 }, { 20523, 10, -4 }, { 1141, 10, -3 }, { -693, 10, -3 }, { -17028, 10, -4 }, { 397, 10, -4 }, { 5471, 10, -4 }, { 985, 10, -3 }, { 5752, 10, -4 }, { -9715, 10, -4 }, { -15173, 10, -4 }, { 18239, 10, -4 }, { -8521, 10, -4 }, { -7294, 10, -4 }, { 5845, 10, -4 }, { -5888, 10, -4 }, { 5544, 10, -4 }, { 18085, 10, -4 }, { 2467, 10, -4 }, { -626, 10, -3 }, { 8992, 10, -4 }, { 16055, 10, -4 }, { -128, 10, -4 }, { 1701, 10, -3 }, { 15786, 10, -4 }, { -1811, 10, -4 }, { -10905, 10, -4 }, { 4318, 10, -4 }, { -20222, 10, -4 }, { -18221, 10, -4 }, { 29921, 10, -4 }, { 29604, 10, -4 }, { 29494, 10, -4 }, { 26549, 10, -4 }, { 24273, 10, -4 }, { 22585, 10, -4 }, { 22144, 10, -4 }, { 1691, 10, -4 }, { -11397, 10, -4 }, { -16871, 10, -4 }, { 4233, 10, -4 }, { -10494, 10, -4 }, { -1586, 10, -3 }, { 10183, 10, -4 }, { 8177, 10, -4 }, { -16, 10, -3 }, { 17395, 10, -4 }, { 11513, 10, -4 }, { 16574, 10, -4 }, { 93, 10, -3 }, { 3786, 10, -4 }, { -32094, 10, -4 }, { -14845, 10, -4 }, { -12461, 10, -4 }, { -32239, 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 "0006D4E300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100862, 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 { 66131, 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 18336254700117009553", "10670039 82 18187367632104003124", "11135926 11 18338521829128228218", "11578080 2 17677603169084214751", "12011746 2 18201148888849568653", "12236239 1 17676198079270475226", "12616971 3 15195294165502623346", "12788726 201 17560233597296569521", "12954195 1 17987528030786026216", "13540713 4 18198330952179955265", "13690498 29 18335705009055126743", "13782708 43 16702302339337552718", "14790565 3 18051406267857994681", "14931854 50 18269819966184861397", "15064981 194 18333456439494743589", "15183329 4 18412548678909195134", "17980427 23 15719397222090299999", "19377110 9 10303804402690981488", "19958102 18 18273215271002429830", "20567600 247 15985101882502024590", "20775438 99 15620536949240052789", "21267235 1 18341621467869814667", "21279426 13 18413105078678923928", "21637258 2 15482665759049471876", "21709351 56 18260829323627911540", "22122407 14 15864085251814401668", "22182313 1 18273219707413814343", "22393880 68 18410569613222929698", "23081809 10 16950274122918327202", "23559900 14 18272363200893640448", "23569914 152 17053580708942959716", "23569943 247 15984550979473504774", "255183 451 17615409594866218683", "2747138 104 17970354930222636811", "350125 39 18337389461174146209", "4058900 60 17822855269088805666", "4258327 124 17385443211721176029", "46194498 28 18128263474805103052", "497634 4 17240759635783903207", "5104073 3 18340194250289777347", "59755656 215 18342174419787762374", "59755656 520 18271257036339949923", "6608658 132 17894911776553145164", "7237137 82 18261109703382511679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59391, 10, -2 }, { 1535, 10, -2 }, { 269, 10, -2 }, { 201, 10, -2 }, { 2073, 10, -2 }, { 71, 10, -2 }, { 98, 10, -2 }, { 131, 10, -2 }, { 982, 10, -2 }, { -378, 10, -2 }, { -24, 10, -2 }, { 58, 10, -2 }, { -59, 10, -2 }, { 189, 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 { 1238417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 335, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 3, 5, 1, 4, 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 { "11", "1 -0.68", "12 0.28", "2 -0.68", "24 0.28", "29 0.06", "3 -0.65", "30 0.66", "4 -0.57", "62 0.4", "71 0.4", "74 0.5" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 27 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 30 anion", "5 7 8 11 16 17 rings", "6 5 6 7 8 13 14 rings", "6 5 6 9 10 12 15 rings", "6 9 10 18 19 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }