18686
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.8349   -0.6607   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.7834    1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.1770   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -1.4074   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    1.0861   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -1.1591    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.3084    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    0.0760    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    0.0558    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -0.5298    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.6244   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.3557   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -2.2501   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.7159   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.0012   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.9705   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -1.0372    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -2.0364    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.1556   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.5883    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -0.1015   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.2542    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -0.4056    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -1.4640    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.7151    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    0.4825   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    1.5689    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  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  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18686

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
3 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000048FE00000003

>  <PUBCHEM_MMFF94_ENERGY>
6.9482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13726467890821865549
12932764 1 18412254056657763778
13024252 1 14129056998167807565
14325111 11 18410292471762686428
15310529 11 18114457886120453778
16945 1 18335717013382600215
17844478 74 18410016545646488425
20528008 55 18408598180136725413
20645464 45 18131635560391640326
20653085 51 14692566628471564779
20871998 184 18340211877083842775
23235685 24 17703789189170665753
23402539 116 18342170073460265423
305870 269 13613705981012579381
3248919 1 18337940221683385510
369184 2 17749103366181152270
5084963 1 18411698777394607285
57812782 119 7925913660383610306

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.22
1.34
0.97
4.59
0.03
0.05
-0.33
-0.92
-0.68
0.06
-0.21
-0.05
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.492

>  <PUBCHEM_SHAPE_VOLUME>
128.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
