305551
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -1.3538   -0.8641    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.5429    0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -0.6162   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -1.6628    0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.3764    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    0.0099    0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1964    1.3196   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.1371   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.4931    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    0.1995    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    0.3250   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -0.0397    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.5376   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    2.1904    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.9319   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    1.6047    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.9119    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.8012    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.1241   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.3755   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.3307   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
305551

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.28
2 -0.43
3 -0.57
4 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0004A98F00000005

>  <PUBCHEM_MMFF94_ENERGY>
8.3852

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410851058029666493
12138202 97 17530968028831936251
12897270 3 18411978070105912480
12932764 1 18201718422913833089
14325111 11 18410572868871521416
14390081 3 18408884023100600400
16945 1 18409165536621071649
20281407 28 13470688122668456412
20653085 51 17024021554337412501
20711985 344 15911647809232253680
21293036 1 18411983602229576516
22485316 2 15195563506943586469
23552423 10 18119241766708107883
3248919 1 17894630327229264314
369184 2 14996004349878617465
449060 23 17703788162836980093
528716 315 18410859871376073069
8030462 33 18409446959984308586

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
5.32
1.29
0.94
1.64
0
0.19
-0.28
2.02
-0.33
-0.06
0.37
-0.03
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.222

>  <PUBCHEM_SHAPE_VOLUME>
120.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
