78052
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
    2.3595   -1.8281   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.1113    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.1064   -0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5914   -0.5047   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -0.1054   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    1.4109   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.5549   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.5770    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.2267    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.0724    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5943   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -0.1182    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.5975    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -0.5055   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.9852   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.6588   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    1.7201   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -0.1829   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.6495   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    2.2078    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    3.2796    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.9520    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -0.3272    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    1.0137    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -0.5434    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.0990    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  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  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000130E400000026

>  <PUBCHEM_MMFF94_ENERGY>
10.5445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.51

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342452638477870062
12897270 3 9655578526041873719
12932741 1 17095514141385727031
12932764 1 18202565090091122175
14390081 3 11383832666969004759
20559304 39 18271536376549277577
20653091 64 18040438814614696700
20871998 22 18268431235448371582
21061003 4 18335975389687621731
29004967 10 18335128783098713302
3248919 1 17703798054558268807

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.75
1.68
1.06
3.9
0.67
-0.09
-1.38
-1.32
-1.35
-0.03
0.25
0.14
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.155

>  <PUBCHEM_SHAPE_VOLUME>
123.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
