6438196
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    2.0006   -2.2939   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    0.2506    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    1.4058    0.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6193    1.1713   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.8147   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183    1.4350    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -0.2980   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.2224    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.6970   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.2373   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    0.1326    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.0667    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.0372    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.4598    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.2631   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.3850    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    1.4851   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.7053   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    1.6370    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    2.2789    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.8599   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -0.8163    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -0.8734    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.6283    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -0.1225    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    1.5174    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.0496   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -2.8254   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -2.3112   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -2.6975    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.7652    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    1.9761    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    0.7696    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.4760    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.8862    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.5911   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.3628   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.0689   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9179   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438196

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.42
2 0.14
21 0.15
31 0.15
39 0.4
4 0.14
5 -0.28
6 0.14
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 15 hydrophobe
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623D3400000040

>  <PUBCHEM_MMFF94_ENERGY>
41.6812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11392915844263731981
13024252 1 16950837008236391561
13214271 11 17603872259591998124
13538477 17 18273214205307136632
14115302 16 18342453708209342370
14993402 34 18131632296570163369
15076042 46 17987237729034161752
15775835 57 18343861134600900136
16945 1 18343865528310525481
18522851 12 18342185495949528778
19422 9 18408041792925000641
19786989 88 17894625976564595332
19837323 101 15865448590075995357
20525323 117 17749380498956846540
20645476 183 18342462555599398805
21501502 16 18411691106161361302
22802520 49 17387400247269907658
23402539 116 17168130278682789952
23419403 2 13928383644649918849
23493267 7 17702687504321339700
23557571 272 15213300867172384144
2748010 2 17262717681648518726
598444 67 17984428425486169927

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.04
1.99
1.49
1.56
1.02
0.03
-0.01
-0.03
0.39
0.29
-0.21
-0.17
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.025

>  <PUBCHEM_SHAPE_VOLUME>
183

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
