7755
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
    2.8466    0.7932   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.1027    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -0.0415    0.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0612    0.7885   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.7997   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.3020   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.0205    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.0443    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -0.3569    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.6712    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    1.1581   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    1.6804    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    1.1374   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.9682   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.0406   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.9166   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    0.7047    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327   -0.7524   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.4486    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3049   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7755

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
11
8
13
14
4
6
9
20
15
12
17
7
2
5
16
10
18
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
20 0.5
5 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001E4B0000000B

>  <PUBCHEM_MMFF94_ENERGY>
8.2022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13984661464712790789
12932764 1 18060128847596744281
14325111 11 18411700967785795185
14390081 3 18343580771810047504
15310529 11 18040429979930019021
16714656 1 18342457049620175581
21040471 1 18273210885123324054
23235685 24 17846782905445738349
23552333 60 18409164377275294536
23552423 10 18121492716038835333
29004967 10 17240203222553915184
3248919 1 16226056578178632865
5084963 1 18334012757464199961
5460574 1 10015865379434547377

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.36
1.17
0.7
0.87
0.27
-0.02
-0.65
0.34
-0.1
-0.12
0.02
0.09
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.041

>  <PUBCHEM_SHAPE_VOLUME>
98.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
