23039305
 OpenBabel05082101323D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -1.3689   -0.5869    0.6404 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.6736   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.0545   -0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3593   -0.9961    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.3730    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.6270   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.2411   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.0232   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -0.0719   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -1.0017    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -2.0208   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.4083    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    2.0058    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.8778   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.3352   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.6224   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    1.3202   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -0.1322   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -1.0929   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.3592    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    0.4787   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.8847   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  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
  5 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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23039305

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.68
22 0.4
3 0.23
6 0.28
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 5 hydrophobe
1 8 hydrophobe
4 1 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
015F8D490000002B

>  <PUBCHEM_MMFF94_ENERGY>
14.0358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917996066005830319
11062470 55 17989205941000219683
12932764 1 18188197758945588007
14325111 11 18260265227002514167
14390081 3 18113335301817502927
14993402 34 17632297890765534052
20201158 50 18335422356861270155
20651381 32 18408041801314448915
21293036 1 18411139142844754159
23235685 24 17240197738228759863
23402655 69 18411693267136352125
29004967 10 18410863161257828762
5460574 1 10375867476680054071

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
5.67
1.13
0.76
2.7
0.2
-0.03
-0.08
0.85
-0.47
-0.12
0.11
-0.04
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.314

>  <PUBCHEM_SHAPE_VOLUME>
110.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
