84740
  -OEChem-04242404253D

 23 22  0     1  0  0  0  0  0999 V2000
    0.6566   -0.6164   -1.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    0.8097    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.7425   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -1.5404    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.3519    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    0.0970   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.0812    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -0.2434   -0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9179    0.5073   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6386    0.5617    0.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1029   -0.2992   -0.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9280   -0.2191    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.4711   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.1703    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.4558   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.8504    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.4956   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.2020   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.4955    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.4345   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.2814    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.0487   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.8739    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
32
22
11
9
31
3
26
16
30
14
28
25
24
19
4
18
8
6
13
7
21
12
27
17
10
1
29
20
5
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.34
11 0.34
12 0.66
13 0.45
18 0.4
19 0.4
2 -0.68
20 0.06
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
41

> <PUBCHEM_CONFORMER_ID>
00014B0400000002

> <PUBCHEM_MMFF94_ENERGY>
15.3583

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18201998837250003401
10219947 1 17704353273148466484
11062470 55 18408322181206348445
12932764 1 17386271173382252677
13581323 91 18040714770943255095
14144814 61 18410290276791818185
14325111 11 18338794623463849933
14993402 34 18343589546944957700
15775835 57 18113901563101291954
16945 1 18335966623675136493
18186145 218 18409722984895511869
18511873 20 18411693288157520627
190213 19 8142085376965800497
20201158 50 18060420205398678743
20645477 70 17895749600017984618
21293036 1 13695588845015403999
23402539 116 18342446024903474149
3248919 1 17846508040613535285
5084963 1 18342453755406717768
57812782 119 15195564598150070678
9939556 21 18335136539894007013

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
6.53
1.19
0.97
1.61
0.01
0
0.39
0.23
-0.26
0.07
-0.13
0.04
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.988

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$