97044989
  -OEChem-09042108373D

 40 40  0     0  0  0  0  0  0999 V2000
   -0.4627   -2.5330   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.7609    1.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.2889    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -1.4068    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1811   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.8203    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    1.3478    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.9607    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    1.8230   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.9479   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.5728   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.8217   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.2869   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    1.6027   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    1.0900   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.6522    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    2.1393    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    2.9205    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.6308    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    0.5661    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -2.2724   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -1.0698   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -0.6613   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.4816   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.9542    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -2.1376    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    2.1823    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    1.0422    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -3.3000    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -3.8234    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    1.0185   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    2.1678   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    2.6552   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -2.3484   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.0140   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    1.4052   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.5097   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    3.2604    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    2.3508    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    3.7381    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97044989

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.71
11 -0.14
12 0.03
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
05C8C9FD00000002

> <PUBCHEM_MMFF94_ENERGY>
32.8441

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18412543228004807445
10906281 52 17843117006017254813
13027679 85 18267017452562854583
13899415 154 18268980042586326695
14123250 116 18411980235017544504
14142880 1 18186238445961558125
14251764 38 18413110550841578190
14251764 75 18055083064014985592
14787075 74 18335975377741807651
14931854 50 18339350950783631324
15342168 16 18190743037858580421
20510252 161 18188489193630270090
20671657 1 18049444734233141934
21421566 26 17344890031121850623
235170 7 17059777827523982212
44154327 71 17982442699065107985
469060 322 16660936593769826418
474 4 18191581943623562850
5048184 11 18339079268432899832
526903 126 18411413994971331968
6034566 193 18187369800456528037
6299153 45 18041547097879124456
7288768 16 17967823729700529754
9981440 41 18335974350954909554

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
8.73
3.87
1.29
16.1
0.34
0.19
-7.05
2.6
-1.74
-1.1
-0.39
0.15
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.745

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$