8792
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.2788   -1.4986   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.7650    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.6143   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.2627   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    2.3023    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.4153   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.2712   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.6994    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -2.4904    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.8993   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.2953   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.2681    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.9726   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    0.9999    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.6201    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    2.2609   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.2093   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.4098    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.6966    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    3.2522    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    2.5256    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.8408   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    0.9040   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    2.3847   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -3.0326   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.3815   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -2.5702    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -3.4577   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -0.7922   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.7593    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.4550   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.4903    2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    2.6039    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8792

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.06
7 0.14
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000022580000001A

>  <PUBCHEM_MMFF94_ENERGY>
35.4309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13132413 78 18122892149976673498
13764800 53 18187369852243255817
14251711 518 17826227685883124532
14386348 128 18341062855748725545
14614273 12 18197768010816370442
14817 1 16766821732741570121
15775835 57 18343586256472507631
15852999 172 17827604063998382229
16945 1 18342469157206972402
17844478 74 18263946477483618331
19868273 325 17975973490100281426
21501502 16 18265896852392564511
21524375 3 18410289203082175286
21947302 44 18195234529967621695
22802520 49 18262252009906273210
23402539 116 17623834026707776398
23419403 2 16604417053337432154
238 59 18196914596730626773
25 1 18198069083670544640
2748010 2 18409449171897734308
2897 32 16972242064050508464
549884 4 17916579813277325909
81228 2 17549538956466801578

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.19
2.64
1.32
0.17
0.67
-0.07
-1.67
0.42
-0.3
0.06
-0.04
-0.33
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.444

>  <PUBCHEM_SHAPE_VOLUME>
173.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
