PC-Compounds ::= { { id { id cid 46496286 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 21, 15, 16, 8, 15, 31, 7, 16, 38, 22, 23, 27, 10, 11, 12, 13, 16, 12, 29, 13, 30, 32, 33, 15, 17, 18, 19, 34, 20, 35, 21, 36, 21, 37, 24, 27, 25, 28, 26, 39, 26, 40, 41, 42, 43, 44, 45 }, order { single, double, double, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 5, right 27, rtop 42, rbottom 22, 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 }, conformers { { x { { -101038, 10, -4 }, { -45179, 10, -4 }, { 23681, 10, -4 }, { -35584, 10, -4 }, { 28356, 10, -4 }, { 69151, 10, -4 }, { 41733, 10, -4 }, { -21922, 10, -4 }, { 5398, 10, -4 }, { -17351, 10, -4 }, { -12834, 10, -4 }, { -3691, 10, -4 }, { 825, 10, -4 }, { -5972, 10, -3 }, { -46101, 10, -4 }, { 19637, 10, -4 }, { -70712, 10, -4 }, { -61504, 10, -4 }, { -83489, 10, -4 }, { -74281, 10, -4 }, { -85273, 10, -4 }, { 635, 10, -2 }, { 82665, 10, -4 }, { 70688, 10, -4 }, { 9075, 10, -3 }, { 84569, 10, -4 }, { 48766, 10, -4 }, { 8896, 10, -3 }, { -23742, 10, -4 }, { -16262, 10, -4 }, { -37889, 10, -4 }, { -311, 10, -4 }, { 7539, 10, -4 }, { -69533, 10, -4 }, { -53313, 10, -4 }, { -91962, 10, -4 }, { -75539, 10, -4 }, { 25182, 10, -4 }, { 65784, 10, -4 }, { 101571, 10, -4 }, { 90558, 10, -4 }, { 44059, 10, -4 }, { 95157, 10, -4 }, { 81353, 10, -4 }, { 95188, 10, -4 } }, y { { 16317, 10, -4 }, { -18782, 10, -4 }, { -21823, 10, -4 }, { 1244, 10, -4 }, { 633, 10, -4 }, { -3138, 10, -4 }, { -1468, 10, -4 }, { -1574, 10, -4 }, { -7212, 10, -4 }, { -14134, 10, -4 }, { 8167, 10, -4 }, { -16952, 10, -4 }, { 5346, 10, -4 }, { -1377, 10, -4 }, { -7207, 10, -4 }, { -10165, 10, -4 }, { -9707, 10, -4 }, { 12426, 10, -4 }, { -4235, 10, -4 }, { 179, 10, -2 }, { 957, 10, -3 }, { 9026, 10, -4 }, { -3528, 10, -4 }, { 20757, 10, -4 }, { 7615, 10, -4 }, { 19951, 10, -4 }, { 9282, 10, -4 }, { -16931, 10, -4 }, { -22184, 10, -4 }, { 17976, 10, -4 }, { 1049, 10, -3 }, { -26781, 10, -4 }, { 13108, 10, -4 }, { -20481, 10, -4 }, { 19266, 10, -4 }, { -10845, 10, -4 }, { 28666, 10, -4 }, { 10128, 10, -4 }, { 30341, 10, -4 }, { 6861, 10, -4 }, { 28921, 10, -4 }, { 19198, 10, -4 }, { -1946, 10, -3 }, { -2473, 10, -3 }, { -16998, 10, -4 } }, z { { 2264, 10, -4 }, { -6679, 10, -4 }, { 3229, 10, -4 }, { 1056, 10, -4 }, { 106, 10, -4 }, { 546, 10, -4 }, { 358, 10, -4 }, { 1187, 10, -4 }, { 1475, 10, -4 }, { -2805, 10, -4 }, { 5323, 10, -4 }, { -266, 10, -3 }, { 5468, 10, -4 }, { -1504, 10, -4 }, { -2733, 10, -4 }, { 1626, 10, -4 }, { 584, 10, -4 }, { -2425, 10, -4 }, { 1748, 10, -4 }, { -1261, 10, -4 }, { 826, 10, -4 }, { -1142, 10, -4 }, { 583, 10, -4 }, { -2785, 10, -4 }, { -982, 10, -4 }, { -2693, 10, -4 }, { -1151, 10, -4 }, { 2441, 10, -4 }, { -6143, 10, -4 }, { 8518, 10, -4 }, { 4578, 10, -4 }, { -5847, 10, -4 }, { 9022, 10, -4 }, { 1386, 10, -4 }, { -4423, 10, -4 }, { 3385, 10, -4 }, { -2081, 10, -4 }, { -1558, 10, -4 }, { -4113, 10, -4 }, { -892, 10, -4 }, { -3951, 10, -4 }, { -2512, 10, -4 }, { -6221, 10, -4 }, { 3542, 10, -4 }, { 11443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C57A1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826103, 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 { 45683, 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 18113899347646987361", "10050765 1 18121780526129289168", "10076449 9 14405187261709130841", "106641 1 11891334262086551838", "10883706 142 17385445415002377489", "10904742 90 18410011044036540362", "11135926 11 18336253592121507567", "11315181 36 18131919265437358307", "11638347 137 15864064365472375688", "12082328 90 18410852205018322711", "12089408 11 18410854382096853199", "12522641 33 17988646281039902806", "12643181 29 13326848950850819941", "14118638 360 16056611910821962998", "14150022 121 13984929706985551623", "14251764 46 18410575084668366667", "14344974 52 17561074852572010337", "14428016 248 17821734957124228204", "14428016 86 18411420591951349745", "15183329 4 18271813441422607450", "15247644 1 14045743724839858404", "15461852 350 17632007642178232615", "15510794 2 18334862718976870563", "155225 1 18410012143342361877", "1577012 14 18410284830889850958", "15840311 113 18114185250993748708", "16087824 20 18342459202206549201", "16989713 51 17416396783400199199", "1754911 235 18272930531608078525", "1818759 1 9799691510921125085", "19301679 30 11458963383701699288", "20505436 4 18409441496771175114", "20812841 46 18113616760458610274", "21362267 313 18336541595653521978", "21585482 111 18262234401163664309", "21781055 127 15502946194667207078", "21792934 111 18131343117139464760", "22224240 67 16443062820176369234", "232437 2 18412263952262699523", "249057 3 15841547504821451936", "3092352 35 18186517726368775331", "335352 9 18130783469857378029", "33684 2 18341894086544397586", "3711267 37 18340499906529280929", "395649 100 18188207723729417355", "4017518 198 15195284240529944861", "4073 2 18260833696612066195", "4325135 7 18412826888782333068", "44280117 145 18195245748459791663", "5283156 175 18202565064790959490", "5758199 1 17821726143492517115", "58083652 198 16056599901998770882", "59682541 35 17458065975852102337", "67123 10 18409167718896967947", "9953998 17 17168146758894226691", "9962374 69 11025807525973744387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54643, 10, -2 }, { 3699, 10, -2 }, { 2, 10, 0 }, { 66, 10, -2 }, { 89, 10, -1 }, { 4, 10, -2 }, { 0, 10, 0 }, { 1518, 10, -2 }, { -41, 10, -2 }, { 86, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { -83, 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 { 1171952, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 301, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 17, 12, 8, 13, 4, 21, 19, 20, 14, 5, 6, 10, 2, 22, 23, 3, 18, 7, 9, 11, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 0.54", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 0.4", "23 0.17", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.3", "28 0.14", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.06", "5 -0.37", "6 -0.62", "7 -0.51", "8 0.12", "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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 14 17 18 19 20 21 rings", "6 6 22 23 24 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 7 } } }