6429343
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.9002   -1.3813    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.6538    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    0.2991    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.6396   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.7972   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.5153    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -0.2045    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    0.8279   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.7266    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.9734    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    1.4328   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.1205   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.6679    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.4993   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -1.7812   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.2233   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.4690    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -0.2363    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    1.7024   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878    1.5045   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.1180    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429343

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
14 0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
3 0.2
4 -0.29
5 -0.29
7 0.49
8 -0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00621A9F00000016

>  <PUBCHEM_MMFF94_ENERGY>
11.0697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272369758738670357
12932764 1 17022891363795060286
14252887 29 12757146845136649656
14325111 11 18410855486372829686
14390081 3 18412824672595097413
14993402 34 15410889660835616365
177051 138 8502367832422797824
18342897 14 13840264775542254766
18342897 55 17417801851178574372
20645464 45 18410016528740912735
20645477 70 17560245721777989470
20719005 15 18410855468723371137
20765181 27 18411408505913690608
21119208 17 15841551872998435780
21293036 1 16415474960790934916
23402539 116 18409438190199245093
23402655 69 18130497532035464389
3248919 1 17131840841320273598
449060 50 18408608058419159461
6333449 129 18411134766489415823

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.37
1.11
0.64
2.17
0.18
0.01
-2.51
-0.2
-0.24
-0.01
-0.01
-0.01
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.055

>  <PUBCHEM_SHAPE_VOLUME>
112.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
