6998928
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.0790   -1.2075    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -1.2794   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.4030    0.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4072   -0.5010   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.7900   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0818    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.6298    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    0.8893    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.7028   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -2.1391    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.0500    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.1880   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.2877   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    1.4502   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.4280   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.7244    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.7561    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    2.0163    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    1.0492    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    2.4833   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    1.2936    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.7286   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    0.2657   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -1.9414    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6998928

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
18
13
29
24
3
10
21
26
17
28
19
8
4
27
6
31
7
14
5
25
23
16
30
20
11
33
15
9
22
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006ACB900000000C

>  <PUBCHEM_MMFF94_ENERGY>
3.1036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16008755718788831527
12897270 3 12823292390647263273
12932764 1 17676487207710342167
14390081 3 18343023336763335225
15775835 57 18342179994122919785
170605 34 18339650030593754701
20096714 4 18411983602018625478
20653085 51 18126020487942861044
21040471 1 18270680981950885766
23552449 1 16827276451349488220
29004967 10 17095517392322457470

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.34
1.53
0.82
1.84
0.09
0.04
2.12
-0.54
-0.73
-0.01
0.04
-0.06
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.282

>  <PUBCHEM_SHAPE_VOLUME>
105.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
