84825
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.9773    1.3460    0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.9782   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.4283   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.8199   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.1619    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    0.0386    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.6832    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -2.0661   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.6528    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.7965    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    0.7598   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.0553   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.9926    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -0.3633    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -1.4586    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -2.8464   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.9087   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -2.4429    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.2384    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -0.1679    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -1.3185    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.5517    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.0474   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    1.5490   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.2460   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84825

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.14
11 0.14
14 0.15
15 0.15
19 0.15
2 0.32
3 -0.04
4 -0.18
5 -0.29
6 -0.28
7 -0.15
8 0.18
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
5 1 3 4 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00014B5900000014

>  <PUBCHEM_MMFF94_ENERGY>
8.7501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18335983151010238116
13024252 1 15140675878448916221
14144814 61 18411419522662839648
14325111 11 18410856555397693248
14993402 34 18335702766881186069
15310529 11 17385437730551699316
15669948 3 18341613784357684974
15775835 57 18335144197815362416
16945 1 18272089417775640271
190213 19 17967530181586645264
19422 9 18113622291500651210
20201158 50 17561085799984692598
20279233 1 17203889660940170686
20645464 45 17560793342581342746
20645476 183 18042137590334357638
20871998 184 17986959737561011775
23402539 116 17917699194199305949
23463225 33 18335417916086710130
23552423 10 17902793294785437397
2748010 2 18125450704669877455
3248919 1 17275107249437653248
369184 2 13973968713884742837

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.15
1.49
0.85
3.09
0.53
0.06
-0.03
-0.56
-0.52
0.18
0.57
0.02
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.961

>  <PUBCHEM_SHAPE_VOLUME>
132.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
