5464156
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.2630    2.4615   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.6267    0.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0538    0.1705    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.4151   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.5323   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -0.8043    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.5516    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.5191    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.5476   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.5782   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.8592    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.3186    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.0307    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.3362    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    1.8699   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.7965   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -1.8519    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -1.3949   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    0.3735   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.5044    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -1.5817   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -2.3719   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -1.6004   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -1.3484   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.5820   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.2723   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.5341    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.8535    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    3.0314    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5464156

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
26
18
20
21
34
29
10
24
30
3
14
13
5
12
32
15
9
19
8
27
28
1
4
23
17
22
31
7
11
16
6
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
17 0.15
2 0.14
21 0.15
22 0.15
29 0.4
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
4 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0053605C0000001A

>  <PUBCHEM_MMFF94_ENERGY>
25.5727

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17967248689461668429
12423570 1 18122321717736256169
12897270 3 18261670389724825858
13024252 1 16661508202371820635
14128692 85 18128253600126734703
14993402 34 18411980273967538903
161256 15 18188479289614760701
16945 1 18200025278081037185
20711985 344 18192982721574512505
207724 885 18412548734306063043
21028194 46 10375877389353718991
22802520 49 18196646289986410590
228727 97 17676774154127046634
23235687 12 18272092639212212730
23402539 116 18261660554634774978
23552423 10 18052531359787992447
2748010 2 18336814308459299764
5084963 1 18270400482216724466
528886 8 18263638622801762827
8030462 33 17386574544403133298

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.47
1.9
0.99
0.14
0.7
-0.13
-1.84
0.33
-0.44
0.55
0.05
-0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.033

>  <PUBCHEM_SHAPE_VOLUME>
137.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
