19233
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -1.0244    1.6848    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -1.7584    0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -1.4964   -0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.5015   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.1061   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2602    0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3456   -0.3339    0.7833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9079   -0.0898   -0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    0.0941   -0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2823    0.5646   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.5328   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -0.1152    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201    0.0060    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.2556   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.2606   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.6564   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    0.2471   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    0.2597    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    1.8998    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.0940    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.6352   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -1.8108    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.8109    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19233

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
16
15
9
2
13
3
17
5
11
8
6
7
12
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
00004B2100000004

>  <PUBCHEM_MMFF94_ENERGY>
19.1167

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11743836941393509622
11031198 65 17458913626049355575
11062470 55 17988923362116765236
12716758 59 18271517680398363083
12897270 3 18131068238145563870
14128692 85 18200590418425496991
15775835 57 17967532358945199454
16945 1 18202010905923332636
18185500 45 18337665309216256099
20201158 50 15267344011208578773
20281407 28 15770053930125617663
20645464 45 13045941291732043504
20653085 51 17603872242454184277
20711985 344 17345468198392080705
21061003 4 14764351548031710218
21293036 1 18187366536380790724
23235685 24 15791729689655314677
23552423 10 18338230569804092791
2748010 2 16176508551124880153
29004967 10 12679465278685998646
5084963 1 18334577979191466324
528886 8 18040147409826266697
63268167 104 18187645752236352136

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.03
4.6
1.43
0.93
1.1
0.07
-0.11
-0.26
1.41
-0.26
-0.15
-0.19
0.02
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
372.458

>  <PUBCHEM_SHAPE_VOLUME>
121.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
