519793
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.6387    0.2094    0.6742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.6355    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.0455    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.7180   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    1.0206    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.2300   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -1.1280   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.8198   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -0.3288    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.5911    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.0745   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.8756    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.4095   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    0.2745   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -1.1185   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.5468   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.7616   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.9336   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.2355    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519793

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
5
27
39
34
32
23
11
36
8
25
37
14
16
7
41
12
26
3
40
28
24
2
15
6
18
13
30
35
10
17
20
33
29
19
21
31
9
22
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
19 0.4
2 -0.68
5 0.23
6 0.28
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 7 hydrophobe
4 1 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0007EE7100000005

>  <PUBCHEM_MMFF94_ENERGY>
6.2313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17968364723744398677
12932764 1 17275097345164031728
14390081 3 9367347037256216535
29004967 10 18342451543540719384
3248919 1 18334850623678675012
5460574 1 10159701325927268448

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
4.98
1.09
0.88
0.36
0.06
0.09
1.35
0.49
-0.54
-0.11
0.15
0.05
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
233.507

>  <PUBCHEM_SHAPE_VOLUME>
98.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
