549586
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.8667    2.5677   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -0.6278   -0.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8275    0.4464    0.5875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6726   -0.4567    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.8206   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.2689   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.8603    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.8463   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -0.6428   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0117   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    1.2133   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.4364    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.3880    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -1.1964    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -0.0473    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.8353   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -2.7379   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -1.1422   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.5112   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.0907   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    2.2731    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -2.7347   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -1.9802    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.2904   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9966   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.0622   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    1.5155   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.4324    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -1.4499    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.2521    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
549586

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
73
76
4
74
60
25
68
32
71
36
14
50
1
70
16
7
46
9
59
10
45
42
66
67
51
47
33
58
43
64
57
75
52
2
28
37
34
23
11
39
55
41
27
17
61
69
40
26
72
54
3
44
29
21
22
6
48
38
13
49
53
62
31
8
30
63
35
56
20
24
65
18
19
15
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
15 0.1
2 -0.19
21 0.06
24 0.15
3 -0.1
4 -0.2
5 0.09
6 0.09
7 0.51
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 10 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000862D20000004C

>  <PUBCHEM_MMFF94_ENERGY>
35.0207

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18199198445421339102
12897270 3 18272371992174424926
13024252 1 17530964717522738483
13380536 237 17908124491618752475
14251711 518 18192152822440124812
14614273 12 18130498643872571231
15775835 57 18202571648421865010
16945 1 17560522918529448659
17775402 16 18338508746267090829
19973954 147 18266184928654855406
20511035 2 17834968472564099710
20711983 138 13190613885275039576
22802520 49 17842593809531610550
23402539 116 18200012023859668663
2748010 2 18053672373384010982
353137 74 18266445521817123109
369184 2 17240202153070180779
5084963 1 18060424569043383270
528862 383 17616273797586738819
54338 74 18267861859838506535
66348 1 18053668250394852112

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.19
2.13
1.15
2.28
0.86
0.3
0.43
-0.15
-0.5
-0.39
0.01
-0.07
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.709

>  <PUBCHEM_SHAPE_VOLUME>
146.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
