6441136
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -1.5051   -1.5819   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.1275   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.0304    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.9539    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.3605    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    0.9499    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.0880   -0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    1.4227   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.1782    1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.1233   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -1.1201   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    0.1617    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.4568    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.9982    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.4246    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.8198   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -1.2168   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -2.0097   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.9733   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.4655   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    1.4910   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    2.3111   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -1.1285    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -1.3216    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -2.0765    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    2.1814   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    1.0557   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    0.7103   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.7851    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6441136

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
19
45
49
71
33
70
34
16
39
31
58
67
20
65
59
18
51
23
62
63
27
4
60
6
44
46
17
72
22
24
13
11
69
10
37
61
57
43
41
42
55
36
56
3
1
68
5
28
2
7
64
8
32
30
50
66
53
15
26
52
47
40
14
38
12
25
29
21
54
48
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.45
16 0.15
2 0.14
29 0.06
3 -0.28
4 0.14
5 0.06
6 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
006248B00000002D

>  <PUBCHEM_MMFF94_ENERGY>
15.9929

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17168432536578789689
12716758 59 18201999897911629729
12897270 3 17894910736985695377
12932764 1 17967819318647985440
15310529 11 17822286856158081289
15775835 57 18113339691189800492
16945 1 18191030010350900720
18619055 16 18343018869875885292
20201158 50 17203612532222664886
20645476 183 18261949652999315319
20653085 51 18113625555681317613
20711983 138 17418375792058859531
21028194 46 15502650537702995624
23235685 24 18060137596671862721
23552423 10 18410857650709461730
2748010 2 16897640792758510019
29004967 10 13326571818017122352
3248919 1 18131631162498083920
369184 2 7925627778622910345
5084963 1 18334582360084547024
528716 315 18200888381998097276

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.53
1.62
1.31
0.7
0.09
-0.06
-0.52
1.6
0.03
0.23
-0.08
0.19
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.7

>  <PUBCHEM_SHAPE_VOLUME>
138.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
