@<TRIPOS>MOLECULE
NELQEA01
    36    38     1     0     0
SMALL
NO_CHARGES
****
Generated from the CSD

@<TRIPOS>ATOM
     1 C13      9.1191   5.0134   5.3281   C.3       1 RES1   0.0000
     2 O7      10.4931   4.9331   5.6135   O.3       1 RES1   0.0000
     3 C14      8.4890   3.8795   6.1491   C.3       1 RES1   0.0000
     4 O8       9.5653   3.3041   6.8461   O.3       1 RES1   0.0000
     5 C15      7.8023   2.7596   5.3478   C.2       1 RES1   0.0000
     6 O9       7.8058   2.7629   4.1349   O.2       1 RES1   0.0000
     7 C16      7.1108   1.6975   6.1700   C.3       1 RES1   0.0000
     8 O10      6.1095   1.0129   5.4334   O.3       1 RES1   0.0000
     9 C17      6.3239   2.3232   7.3072   C.3       1 RES1   0.0000
    10 O11      5.1156   2.6869   6.6387   O.3       1 RES1   0.0000
    11 C18      6.9681   3.5223   7.9515   C.3       1 RES1   0.0000
    12 O12      7.5064   4.4454   7.0031   O.3       1 RES1   0.0000
    13 C19     10.6181   5.1524   8.0283   C.3       1 RES1   0.0000
    14 C20     11.9637   3.4742   6.7408   C.3       1 RES1   0.0000
    15 C21     10.6809   4.2464   6.8264   C.3       1 RES1   0.0000
    16 C22      4.8386   1.6376   5.7068   C.3       1 RES1   0.0000
    17 C23      3.9261   0.5979   6.3127   C.3       1 RES1   0.0000
    18 C24      4.2574   2.2569   4.4620   C.3       1 RES1   0.0000
    19 H19      8.9512   4.8829   4.3610   H         1 RES1   0.0000
    20 H20      8.7533   5.8915   5.6025   H         1 RES1   0.0000
    21 H21      7.7803   1.0482   6.5300   H         1 RES1   0.0000
    22 H22      6.1290   1.6312   8.0020   H         1 RES1   0.0000
    23 H23      6.2953   3.9887   8.5080   H         1 RES1   0.0000
    24 H24      7.6951   3.2153   8.5486   H         1 RES1   0.0000
    25 H25     10.7549   4.6240   8.8417   H         1 RES1   0.0000
    26 H26      9.7403   5.5877   8.0634   H         1 RES1   0.0000
    27 H27     11.3184   5.8338   7.9592   H         1 RES1   0.0000
    28 H28     12.1099   2.9896   7.5805   H         1 RES1   0.0000
    29 H29     12.7076   4.0935   6.5882   H         1 RES1   0.0000
    30 H30     11.9111   2.8367   5.9998   H         1 RES1   0.0000
    31 H31      3.7523  -0.1080   5.6552   H         1 RES1   0.0000
    32 H32      3.0796   1.0172   6.5728   H         1 RES1   0.0000
    33 H33      4.3544   0.2086   7.1041   H         1 RES1   0.0000
    34 H34      4.0599   1.5542   3.8089   H         1 RES1   0.0000
    35 H35      4.9031   2.8869   4.0789   H         1 RES1   0.0000
    36 H36      3.4311   2.7340   4.6892   H         1 RES1   0.0000
@<TRIPOS>BOND
     1     1     2    1
     2     1     3    1
     3     1    19    1
     4     1    20    1
     5     2    15    1
     6     3     4    1
     7     3     5    1
     8     3    12    1
     9     4    15    1
    10     5     6    2
    11     5     7    1
    12     7     8    1
    13     7     9    1
    14     7    21    1
    15     8    16    1
    16     9    10    1
    17     9    11    1
    18     9    22    1
    19    10    16    1
    20    11    12    1
    21    11    23    1
    22    11    24    1
    23    13    15    1
    24    13    25    1
    25    13    26    1
    26    13    27    1
    27    14    15    1
    28    14    28    1
    29    14    29    1
    30    14    30    1
    31    16    17    1
    32    16    18    1
    33    17    31    1
    34    17    32    1
    35    17    33    1
    36    18    34    1
    37    18    35    1
    38    18    36    1
@<TRIPOS>SUBSTRUCTURE
     1 RES1        1 GROUP             0 ****  ****    0  
@<TRIPOS>CRYSIN
   10.9341   10.6963   11.1558   90.0000  100.2820   90.0000     4     1
