1714996
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -1.8212   -1.0845    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.0421    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.0616   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6130   -0.9549    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0194   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.0088   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946    1.3906   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    1.3491    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -0.8674    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    0.0600    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.4754    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    1.6405    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -2.0318   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.7747    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.0410    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -0.2218   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.0444   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -1.9768   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -0.2484   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    1.9986   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    1.9163   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    2.1639    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    1.5354    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -1.6809    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.9619   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.5612    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.5353    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.5356   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    2.5758    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.7465   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1714996

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
46
60
13
14
58
5
61
24
62
17
4
63
10
54
45
3
53
33
30
23
64
57
18
51
9
36
39
15
50
31
47
29
56
8
27
59
34
42
7
48
25
26
16
55
19
37
28
35
22
11
20
2
40
44
41
6
12
43
49
32
38
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 4 6 9 11 hydrophobe
6 1 3 5 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
001A2B340000002E

>  <PUBCHEM_MMFF94_ENERGY>
15.6403

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749398039661000319
11031198 65 16272212963779106694
11127187 94 10447641456678915440
12696612 119 18334293188938009084
12932764 1 18260821571402067070
13549 16 9727361194954597923
13897977 13 18410014359571749993
15775835 57 17703788158684625840
16945 1 18334865995603932887
17834072 14 17968092041098375981
17844478 74 18260831470995449952
18619055 16 9871746905956506552
19973954 147 18410282606544619444
20523700 14 11167934792895300192
20528008 55 18335417959051999399
20645464 45 18341327790991060686
20645476 183 15195563511396965548
20653085 51 13470682655148818907
20711983 171 17275389815014102243
20828058 19 12757150164692396394
22959321 28 18411698794421749040
22959321 45 18261960759874244692
369184 2 17894899716110104934
528862 383 16734976641674532196
9882013 296 17676773175127898956

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.46
1.59
1.23
2.01
0.4
-0.27
0.95
2.22
0.51
-0.14
-0.47
0.1
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.254

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
