14297379
 OpenBabel05082101323D

 26 26  0  0  1  0  0  0  0  0999 V2000
    1.9330    1.5579   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -1.2036   -0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.8643   -0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -0.7083   -0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.7289    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.5024   -0.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9956   -0.7213   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.9736   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -0.3394   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.4060    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    1.9058    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.8679    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.2374    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.8506   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    0.7051   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623    1.3503    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    0.2101    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282   -0.3975    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    2.9425    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.8246    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    1.7409   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -0.3010    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.0224    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.5620   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    1.3698   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    0.0743   -1.6082 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 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  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 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14297379

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
34
50
4
37
22
41
48
16
49
39
5
23
56
32
20
52
24
27
15
6
12
9
51
30
17
28
11
31
40
35
53
19
3
25
47
45
14
26
54
8
43
21
29
7
10
42
44
36
13
2
18
46
33
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
11 0.14
12 0.87
13 0.28
2 -0.23
3 -0.57
4 -0.43
5 -0.57
6 0.34
7 0.49
8 -0.06
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00DA292300000022

>  <PUBCHEM_MMFF94_ENERGY>
34.6263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186798101822951160
11401426 45 18271799142326660956
11471102 20 18412259523650004428
12119455 92 17561075926097439692
124424 183 18186515535729167056
13571099 22 18342181037662595438
14993402 34 17632579370031891844
15375358 24 18409163329124029760
16945 1 18270135603004000016
17834072 14 18412257311794698264
18186145 218 18114465552874382583
18511873 20 17749384892607864777
19422 9 13479143410120077627
200 152 17561361764254559812
20201158 50 18409731763539555029
20645477 70 18272091548011445407
21501502 16 18127422150467007224
23402539 116 18334842931439577925
23402655 69 18271237240931004637
23559900 14 18335141960623042246
25 1 18261391109892914031
2748010 2 18268447865224176990
276578 36 16298382427415738553
4072396 5 18338781356842603266
63268167 104 18272378593554931211
81228 2 18190472570904486176

>  <PUBCHEM_SHAPE_MULTIPOLES>
258.77
6.57
1.62
0.96
3.02
0.18
-0.24
0.94
0.72
-0.35
0.08
0.33
-0.13
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.898

>  <PUBCHEM_SHAPE_VOLUME>
151

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
