346281
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.2046   -1.7867    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    0.1038   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.6658    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -1.4002    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.8179    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -0.9798   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.4861    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.1290   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.4790    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.1360   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.1679   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    1.3470   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.7183    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.3162    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.7975   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -0.7199    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.7843    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.1430   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    2.4864    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.3785   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.9391   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.0685   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
346281

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.66
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.06
3 -0.57
4 0.28
5 0.08
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000548A900000030

>  <PUBCHEM_MMFF94_ENERGY>
49.334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18341898523298329477
12932764 1 18260834748155632685
15775835 57 18335150743113673044
16945 1 18267020557634480915
17775402 16 18411694417876519653
19973954 147 18411985753797104254
230 275 18334011722303144036
23552423 10 18409161087235568779
23557571 272 17346301722352447195
2748010 2 18337678610518916663
305870 269 18187074062193366682
353137 74 18339641239001480145
5084963 1 17676492722015755727
63268167 104 18116436933888313418
7364860 26 18342736274166106226

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.31
1.91
0.86
0.57
0.14
0.02
0.79
0.66
-0.55
-0.21
-0.21
0.02
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.144

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
