PC-Compounds ::= { { id { id cid 45105431 }, 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 }, element { cl, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 33, 33, 33 }, aid2 { 27, 15, 16, 12, 31, 47, 32, 33, 31, 32, 9, 12, 13, 11, 11, 12, 14, 20, 19, 22, 15, 34, 18, 17, 21, 24, 25, 21, 35, 23, 36, 37, 38, 39, 40, 26, 41, 27, 31, 29, 42, 30, 43, 27, 44, 29, 30, 32, 45, 46, 48, 49, 50 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 15, rbottom 34, parity same, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 86651, 10, -4 }, { -20931, 10, -4 }, { 30086, 10, -4 }, { 596, 10, -2 }, { -68826, 10, -4 }, { 6855, 10, -3 }, { -85009, 10, -4 }, { 3015, 10, -3 }, { 20895, 10, -4 }, { 10755, 10, -4 }, { 9543, 10, -4 }, { 24824, 10, -4 }, { 43391, 10, -4 }, { 1371, 10, -4 }, { -12711, 10, -4 }, { -32996, 10, -4 }, { -43214, 10, -4 }, { -19397, 10, -4 }, { 46811, 10, -4 }, { -3066, 10, -4 }, { -32571, 10, -4 }, { 53296, 10, -4 }, { 60133, 10, -4 }, { -55963, 10, -4 }, { -40397, 10, -4 }, { 66618, 10, -4 }, { 70037, 10, -4 }, { -63073, 10, -4 }, { -65893, 10, -4 }, { -50325, 10, -4 }, { 63238, 10, -4 }, { -73437, 10, -4 }, { -78138, 10, -4 }, { 409, 10, -3 }, { -1535, 10, -3 }, { 39121, 10, -4 }, { -7693, 10, -4 }, { -619, 10, -4 }, { -9834, 10, -4 }, { -40637, 10, -4 }, { 5119, 10, -3 }, { -5847, 10, -3 }, { -30595, 10, -4 }, { 74232, 10, -4 }, { -7576, 10, -3 }, { -47683, 10, -4 }, { 61717, 10, -4 }, { -81594, 10, -4 }, { -86584, 10, -4 }, { -73007, 10, -4 } }, y { { 9822, 10, -4 }, { -15655, 10, -4 }, { -24983, 10, -4 }, { 32951, 10, -4 }, { 32009, 10, -4 }, { 36204, 10, -4 }, { 19086, 10, -4 }, { -6742, 10, -4 }, { -463, 10, -4 }, { -17672, 10, -4 }, { -6702, 10, -4 }, { -17504, 10, -4 }, { -2747, 10, -4 }, { -26181, 10, -4 }, { -26358, 10, -4 }, { -19215, 10, -4 }, { -916, 10, -3 }, { -36712, 10, -4 }, { 10628, 10, -4 }, { -3148, 10, -4 }, { -32073, 10, -4 }, { -12108, 10, -4 }, { 14641, 10, -4 }, { -11799, 10, -4 }, { 325, 10, -3 }, { -8096, 10, -4 }, { 528, 10, -3 }, { 10382, 10, -4 }, { -2029, 10, -4 }, { 13021, 10, -4 }, { 28719, 10, -4 }, { 20554, 10, -4 }, { 42802, 10, -4 }, { -34138, 10, -4 }, { -46414, 10, -4 }, { 18001, 10, -4 }, { -11837, 10, -4 }, { 3813, 10, -4 }, { 2133, 10, -4 }, { -37562, 10, -4 }, { -22687, 10, -4 }, { -21367, 10, -4 }, { 5681, 10, -4 }, { -15528, 10, -4 }, { -4289, 10, -4 }, { 22532, 10, -4 }, { 42428, 10, -4 }, { 46032, 10, -4 }, { 39747, 10, -4 }, { 5115, 10, -3 } }, z { { 3514, 10, -4 }, { 3399, 10, -4 }, { 14621, 10, -4 }, { -15348, 10, -4 }, { 7039, 10, -4 }, { 5292, 10, -4 }, { -3013, 10, -4 }, { -704, 10, -4 }, { -9011, 10, -4 }, { 2146, 10, -4 }, { -7454, 10, -4 }, { 6606, 10, -4 }, { 264, 10, -4 }, { 623, 10, -3 }, { 1791, 10, -4 }, { -1738, 10, -4 }, { -1016, 10, -4 }, { -4315, 10, -4 }, { -1738, 10, -4 }, { -14556, 10, -4 }, { -6609, 10, -4 }, { 3238, 10, -4 }, { -763, 10, -4 }, { -6023, 10, -4 }, { 4696, 10, -4 }, { 4212, 10, -4 }, { 2212, 10, -4 }, { 389, 10, -4 }, { -5321, 10, -4 }, { 5398, 10, -4 }, { -2947, 10, -4 }, { 1144, 10, -4 }, { 8366, 10, -4 }, { 13128, 10, -4 }, { -6837, 10, -4 }, { -3951, 10, -4 }, { -19242, 10, -4 }, { -22662, 10, -4 }, { -7827, 10, -4 }, { -11259, 10, -4 }, { 4421, 10, -4 }, { -10529, 10, -4 }, { 8719, 10, -4 }, { 644, 10, -3 }, { -9277, 10, -4 }, { 9933, 10, -4 }, { -16741, 10, -4 }, { -1498, 10, -4 }, { 14612, 10, -4 }, { 13212, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02B0411700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1152772, 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 { 55884, 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 { "10280341 67 18272075145906135472", "10411042 1 17836080449327523599", "10693767 8 10663816364875214476", "11408170 253 18201443545398176249", "11456790 92 18260542364742927176", "11475781 23 18130797745785390446", "11991303 11 16199584826327653982", "12013929 112 18339100215668664862", "125118 31 18410012165381369464", "12539765 74 18131357362828775255", "12895837 130 18273213098065307301", "13248334 5 17979637828082680135", "13947935 32 18261965128705265225", "14394314 77 18408887300788998725", "15064981 113 17131562656156390254", "15152005 290 18412825768476480703", "15439362 3 18341614750747452111", "1577012 14 18410568458230797835", "15803439 3 16415472732415326055", "15840311 113 18261394425048725094", "16067689 134 18261686972942573732", "16126227 98 18412266143027992179", "16758388 162 18261383400395073770", "16989713 51 17058916940333008223", "16992727 255 18341896281389185561", "19053607 189 18272640217430592707", "19302320 297 18186806876531158340", "20511986 3 18187917396107139095", "20580484 21 18051978017470898287", "20691028 202 18410290341258707520", "20982279 24 14635697598873069024", "21130935 74 18186800296483493138", "21298829 104 18409731729829026973", "21424621 283 18334857246502720307", "21585482 111 18190459364370791581", "21781055 127 18113901598895899456", "23569914 152 17842582673193115518", "2748736 6 18410006646021203561", "2838139 119 18272928362559845103", "306946 40 16988266665496246824", "3711267 37 18343028761497363585", "3918712 181 18268990887273578737", "393628 194 18412263909645927541", "397830 11 11530759366744490174", "4073 2 17969784266946009250", "4144715 1 18190471647813701706", "4366758 26 18410018710748927233", "44555599 121 18336829788122808172", "44802255 64 17346598616436188599", "4516262 110 18114170926529262527", "5104073 3 17749664207860163026", "54039377 194 9439400246317151849", "5470011 282 12247668383930391347", "563151 74 17168146698348142307", "5718773 13 9079111155409975547", "6204607 403 17771352968984671273", "6327066 14 18412824660464764623", "6328613 192 18410009978847240498", "636775 72 18196368337210547496", "636775 8 8502375559638507192", "99344 41 18411698803459725754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63582, 10, -2 }, { 2681, 10, -2 }, { 462, 10, -2 }, { 96, 10, -2 }, { 48, 10, -2 }, { 243, 10, -2 }, { 11, 10, -2 }, { 3117, 10, -2 }, { -199, 10, -2 }, { 426, 10, -2 }, { -43, 10, -2 }, { -25, 10, -2 }, { 5, 10, -2 }, { -282, 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 { 139744, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 33, 48, 46, 41, 45, 38, 22, 31, 23, 39, 25, 40, 19, 42, 44, 4, 15, 43, 26, 37, 18, 49, 24, 35, 13, 2, 47, 16, 27, 36, 34, 28, 30, 17, 20, 9, 8, 7, 6, 32, 29, 3, 21, 10, 5, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.03", "11 0.37", "12 0.62", "13 0.12", "14 -0.11", "15 0.09", "16 0.09", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.06", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.63", "32 0.63", "33 0.28", "34 0.15", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.11", "9 -0.51" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 4 6 31 anion", "5 2 15 16 18 21 rings", "5 8 9 10 11 12 rings", "6 13 19 22 23 26 27 rings", "6 17 24 25 28 29 30 rings" } } }, count { heavy-atom 33, 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 1 } } }