107526
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    0.4932   -2.0231   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.1445    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -0.4039    1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -1.4987   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    1.2252   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.6323    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.6382   -0.4885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4430    0.2170   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0769   -0.3110    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7803   -0.1367   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6074    1.0946   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    0.6979   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.5395   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.2660   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -1.0621    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.0243   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.2790    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.8730    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -2.1549    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.7433    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.4320   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.3703    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.7609   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    0.5525   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  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 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107526

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.06
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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
1 5 donor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0001A40600000026

>  <PUBCHEM_MMFF94_ENERGY>
26.6012

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.908

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18408609153614980829
12423570 1 15694308737302349158
12491281 212 18335708255638516885
12716758 59 17561361790140505775
12897270 3 18059857285209354564
12932741 1 16630520769313989903
12932764 1 17203602701147921719
13380535 21 18201169775544606567
14390081 3 17703495628367097625
15775835 57 18261113010502405692
16945 1 18130495448643782439
20653085 51 18263940967362272324
20711985 344 15768670658682964832
20715346 28 14201389474017334546
21040471 1 18201988941413381014
23235687 12 18188479190571647239
23552423 10 18269270175520637271
3248919 1 18339066125742816167
369184 2 17095515189093892437
5084963 1 18201716232781315678
8030462 33 17917136230943959029

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.59
1.53
1.14
0.65
0.3
0.23
-2.05
-0.5
0.19
-0.18
-0.54
-0.11
-0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.093

>  <PUBCHEM_SHAPE_VOLUME>
127.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
