53422473
 OpenBabel05082101323D

 43 42  0  0  1  0  0  0  0  0999 V2000
   -1.6645    0.6838    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    1.4122   -0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -1.5082   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.6317    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.0637   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.4033   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.2610    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -0.6310    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    2.0897   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.7281    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.6648    0.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3845   -0.1099   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365   -1.7894   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    3.0144    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -2.5452    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -2.2453   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -2.6477    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.4884    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.5069   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.5912   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    1.9331   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.4462   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    0.1525    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.2857    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -0.7946    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.7673    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1223   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    2.1308    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -2.1514    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.7932    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.6446    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -0.1461   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    0.2335    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    0.6372   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.7624   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -1.8111   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -1.0272   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    3.1917    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    3.8351    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    3.0478   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -2.1420    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.6080   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -3.5718    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  1  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53422473

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
35
14
40
33
23
42
58
17
24
46
39
57
66
48
64
4
8
12
18
21
31
55
6
22
19
59
56
30
45
5
62
54
29
37
41
43
60
3
36
11
15
61
50
32
9
26
65
2
7
38
20
63
13
51
10
52
44
34
16
28
53
27
49
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.56
2 -0.56
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 3 12 13 hydrophobe
4 5 6 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
032F298900000023

>  <PUBCHEM_MMFF94_ENERGY>
21.3667

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.418

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18270685246779486284
12403259 327 13900258541012025727
12553582 1 18338250322416638136
12670545 2 18342175579080993887
14251711 518 18270410519365449686
14251757 17 17462534266273823447
17834072 14 18188191196230311200
19777482 4 17906695191091262054
20442098 301 18270128911513472628
22802520 49 17750507545930972749
23388829 49 18410571795145502022
23419403 2 16749231728503786296
23598291 2 18190763958881558812
23598294 1 17772503202661214841
238 59 17616519001385903887
2748010 2 15676342936416678952
6338986 31 18412820317540522264
9882013 296 10591764315924843869

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.59
3.24
1.43
1.2
1.02
-0.32
-2.8
-0.66
0.13
0.5
-0.24
-0.19
-1.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.347

>  <PUBCHEM_SHAPE_VOLUME>
189.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
