523918
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.3276   -0.7380   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.5199    0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.9226    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.0692    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -1.0762    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.3308   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    0.3731   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.0194   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.4208   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -0.2277    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    0.9911    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.2746    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -1.9977    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.5762   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    1.0938   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.6904   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -2.0381    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.7574   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -1.5261   -0.1164 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  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  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
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
523918

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
52
43
28
37
17
53
35
20
31
40
58
5
57
48
56
3
54
27
34
29
22
51
38
47
46
23
33
7
42
16
25
24
14
30
45
49
4
32
50
9
41
39
19
8
12
13
36
26
21
18
10
2
6
44
11
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.57
3 -0.57
5 0.28
7 0.72
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007FE8E00000034

>  <PUBCHEM_MMFF94_ENERGY>
21.4849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 16774079574620846227
14325111 11 18410573981267940503
14390081 3 18272933855480014905
20201158 50 18408883997293983634
20651381 32 18335698312926188407
21040471 1 18267309900959609798
23552423 10 18187373120618669270
29004967 10 18334583481176356960
3248919 1 14706926254709747651

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.23
1.32
0.75
0.78
0.03
0
-0.02
-0.29
-0.5
0.04
0.33
0.05
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.882

>  <PUBCHEM_SHAPE_VOLUME>
103.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
