PC-Compound ::= { id { id cid 6898510 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 6, 7, 10, 8, 9, 12, 5, 13, 36, 14, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 11, 29, 30, 13, 31, 32, 33, 34, 35, 15, 37, 16, 17, 18, 38, 19, 39, 20, 40, 20, 41, 42 }, order { double, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 14, rtop 15, rbottom 37, 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 }, conformers { { x { { -786, 10, -4 }, { 3794, 10, -3 }, { 64682, 10, -4 }, { -10274, 10, -4 }, { -22888, 10, -4 }, { 40239, 10, -4 }, { 48781, 10, -4 }, { 53837, 10, -4 }, { 62376, 10, -4 }, { 2498, 10, -3 }, { 13732, 10, -4 }, { 77638, 10, -4 }, { 243, 10, -4 }, { -31989, 10, -4 }, { -46331, 10, -4 }, { -55614, 10, -4 }, { -5025, 10, -3 }, { -69192, 10, -4 }, { -63827, 10, -4 }, { -73297, 10, -4 }, { 39682, 10, -4 }, { 32895, 10, -4 }, { 47306, 10, -4 }, { 48833, 10, -4 }, { 53794, 10, -4 }, { 55337, 10, -4 }, { 70182, 10, -4 }, { 62865, 10, -4 }, { 245, 10, -2 }, { 23577, 10, -4 }, { 14192, 10, -4 }, { 13934, 10, -4 }, { 79512, 10, -4 }, { 78291, 10, -4 }, { 85735, 10, -4 }, { -8926, 10, -4 }, { -29414, 10, -4 }, { -52539, 10, -4 }, { -43089, 10, -4 }, { -76567, 10, -4 }, { -67029, 10, -4 }, { -83869, 10, -4 } }, y { { 17736, 10, -4 }, { 332, 10, -3 }, { -4549, 10, -4 }, { -2793, 10, -4 }, { 1655, 10, -4 }, { -7825, 10, -4 }, { 13163, 10, -4 }, { -14391, 10, -4 }, { 6599, 10, -4 }, { 9584, 10, -4 }, { -473, 10, -4 }, { -1082, 10, -3 }, { 5967, 10, -4 }, { -7319, 10, -4 }, { -4386, 10, -4 }, { -14417, 10, -4 }, { 8344, 10, -4 }, { -11641, 10, -4 }, { 1112, 10, -3 }, { 1126, 10, -4 }, { -4467, 10, -4 }, { -15816, 10, -4 }, { 21108, 10, -4 }, { 17909, 10, -4 }, { -19156, 10, -4 }, { -22321, 10, -4 }, { 1419, 10, -3 }, { 3189, 10, -4 }, { 13719, 10, -4 }, { 17983, 10, -4 }, { -888, 10, -3 }, { -4411, 10, -4 }, { -18838, 10, -4 }, { -15052, 10, -4 }, { -3541, 10, -4 }, { -12462, 10, -4 }, { -17635, 10, -4 }, { -24398, 10, -4 }, { 16307, 10, -4 }, { -19421, 10, -4 }, { 21061, 10, -4 }, { 3288, 10, -4 } }, z { { -268, 10, -3 }, { 3494, 10, -4 }, { -4174, 10, -4 }, { 258, 10, -3 }, { 575, 10, -4 }, { -5782, 10, -4 }, { 2457, 10, -4 }, { -3158, 10, -4 }, { 5095, 10, -4 }, { 968, 10, -4 }, { 3148, 10, -4 }, { -1629, 10, -4 }, { 718, 10, -4 }, { 2557, 10, -4 }, { 875, 10, -4 }, { 3139, 10, -4 }, { -2933, 10, -4 }, { 155, 10, -3 }, { -4521, 10, -4 }, { -2279, 10, -4 }, { -16224, 10, -4 }, { -4451, 10, -4 }, { 9873, 10, -4 }, { -7451, 10, -4 }, { 6743, 10, -4 }, { -10587, 10, -4 }, { 3775, 10, -4 }, { 15526, 10, -4 }, { -9196, 10, -4 }, { 7899, 10, -4 }, { -3841, 10, -4 }, { 13379, 10, -4 }, { -8858, 10, -4 }, { 846, 10, -3 }, { -2845, 10, -4 }, { 5374, 10, -4 }, { 5613, 10, -4 }, { 6125, 10, -4 }, { -4741, 10, -4 }, { 3295, 10, -4 }, { -7502, 10, -4 }, { -3516, 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 "0069434E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 418622, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35527, 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 10807929362728654958", "10299344 5 17603866693361732034", "10638233 991 15213024859762823711", "106641 1 12895064124620821758", "11315181 36 18273498983868091801", "11524674 6 17203326732594033647", "11638347 137 13973971987161500004", "11719270 70 18202563965079456662", "11724838 91 10663810871759690456", "12091667 2 17821449063132155961", "12516196 113 18272368684965431953", "13288520 33 18408604773660591541", "13533116 47 13686031864646555004", "13668630 136 18272655640325739015", "13685833 64 18412829096411386411", "13885169 127 18410855430364395905", "13964095 4 18113336392997736997", "14123256 10 13190340166677170686", "14251752 14 18408038498711419177", "14251764 18 17561367287561429632", "14251764 46 18410855464423135595", "14933364 13 18409166623495918481", "15183329 4 18260828176834493187", "15419008 91 18337652187870562540", "15461852 350 12613035029206207675", "15690457 1 17632854244018746327", "15716309 27 18060419131688373287", "15849732 13 18411981377457577759", "18006028 8 17775284958463056416", "20621476 8 18186799158891249645", "21150785 3 17022625277986767382", "21236236 1 18201441325079191417", "21267235 1 18187087291452111659", "21315763 28 18411699902575961457", "21623969 137 17989209230760825542", "22224240 67 15195562399406494358", "23035841 295 18187081754268732259", "23536379 177 18411699889733147353", "23559900 14 18341607183452075545", "28498 318 18341612590193116350", "29717793 49 18187369835311436588", "3004659 81 18113617898044649272", "328311 84 18335425681572113403", "4073 2 18041846232685488746", "4325135 7 8286196145994958833", "4463277 17 18407758148873929585", "559249 180 18131066069878637519", "59682541 35 9943514229114677613", "59755656 215 18260830371341702762", "59755656 520 17531241794885942491", "6438161 24 17967807212227461482", "8209 1 18410573985151451142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3858, 10, -1 }, { 248, 10, -1 }, { 145, 10, -2 }, { 69, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -54, 10, -1 }, { -142, 10, -2 }, { 19, 10, -2 }, { -5, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 788056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2233, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 21, 32, 25, 9, 37, 23, 6, 4, 39, 10, 29, 33, 31, 7, 28, 12, 5, 34, 17, 27, 19, 18, 26, 36, 16, 30, 8, 2, 20, 14, 38, 22, 24, 13, 3, 11, 35, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "27", "1 -0.57", "10 0.27", "11 0.06", "12 0.27", "13 0.57", "14 0.3", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "3 -0.81", "36 0.37", "37 0.06", "38 0.15", "39 0.15", "4 -0.37", "40 0.15", "41 0.15", "42 0.15", "5 -0.51", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 acceptor", "6 15 16 17 18 19 20 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 2 } }