31284
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
    5.3612    0.4038    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    2.3928   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8462    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -2.2992    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -0.7494    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.3961   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.6880    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -1.6465   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    1.4377    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.7721   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    0.7756    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -1.0190   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358    1.5032   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.4843   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    0.8285   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    1.2278   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145    0.9868    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.4346   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -0.2343    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.7465    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.8834    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -1.1836    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.3629    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -1.9936   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.4532   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.6743    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    1.2406    2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.0306    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.5854    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    2.4649    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.5217   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929   -2.8317   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -1.4025   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.7645    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -0.2650   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.4735    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -1.1877   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    2.5434   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    1.5252   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    0.9166   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.6848    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145   -0.2038   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5912    0.8151   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514    1.3671   -2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    0.2290    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533    1.8369    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    1.2959   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31284

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
19
43
22
4
7
10
50
30
44
5
35
27
14
12
49
8
13
39
3
32
33
11
38
36
9
37
42
23
20
17
46
29
31
45
18
2
15
24
40
6
26
25
16
28
21
48
41
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00007A3400000013

>  <PUBCHEM_MMFF94_ENERGY>
7.5886

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18263365806490267926
11186622 174 18338795599097295890
12107183 9 11674882161359914135
12633257 1 13984671368606903267
13103583 49 13262690235408840507
13941219 33 13117995591567063217
14123255 352 18411144657709265426
1420 369 7853570167394576802
14251732 14 15123503710093753311
14251758 9 14056716812467356179
14251764 30 11167930382153973157
14480069 147 11599464488961354124
14767858 380 17775278366347334535
1768 210 17846497075340937801
19782 4 18187091615935981131
212916 134 16443075967524962307
21304303 282 17385722530925861587
21315763 76 18343303669379089280
22765269 38 18334009471972259789
2838139 119 18270125599835218243
312425 54 14634873084630955512
312425 83 15768115396715961904
351380 3 11025797617510774176
445580 182 13551459376458093861
5207 217 18131064948849682583
8217 86 12391507603003594717

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
17.03
2.56
1.57
2.48
0.81
-0.23
-13.87
3.45
1.13
0.39
-2.49
-0.19
1.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.351

>  <PUBCHEM_SHAPE_VOLUME>
215

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
