35370
 OpenBabel05082101303D

 32 33  0  0  1  0  0  0  0  0999 V2000
    0.7078    1.1853    0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    2.5527   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.4208   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -0.3981   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2676    0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.4950    0.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.9037   -1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019   -1.3055    0.6722 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0212   -2.0506    0.3992 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.5425    0.0610   -0.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3445   -0.1889    0.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2943   -0.7650   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    1.4219    0.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    2.3452   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    0.2952    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.9007   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    0.2905    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -0.3587   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.9028    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    0.1052   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -0.7031    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4772   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.8467   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    1.9169    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.3096   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.9225   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.7556    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.3544   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.9667   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    1.6903    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.3514    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    0.1451    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 21  1  1  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
35370

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.25
11 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 -0.12
18 0.62
19 0.14
2 -0.68
27 0.15
28 0.37
29 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.56
7 -0.49
8 0.69
9 -0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00008A2A0000002E

>  <PUBCHEM_MMFF94_ENERGY>
52.7298

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060415811736961523
10366900 7 16660634138363021787
11132069 177 17418099780475559353
12236239 1 18273209794291451259
12916754 54 18261390092054431471
13134695 92 18260827107498912876
13760787 5 18335708234137150872
14115302 16 18131345353662124702
14739800 52 17201904037672925032
15806764 133 16805040718099566357
16945 1 18336275565009968035
1813 80 18337395920836913230
18186145 218 18040155136398573057
18785283 64 17314240049845442572
19026448 4 17095526235850154193
19422 9 18340206392373325067
19784866 34 17901958757371778436
20612939 158 18261113006344445500
20645476 183 18126288777137663551
20645477 70 18041273352598542274
20671657 1 18339360893564374896
21041028 32 18260554372585697908
21486144 27 17386001844430688793
2255824 54 18334295400877730426
23175994 123 17894911772289046026
232386 152 17489299828257844678
23402539 116 16343408527958218937
23532345 12 18272928319203801779
23557571 272 15482678999921975305
23559900 14 15791734113471791959
23598291 2 18412259575326846470
2748010 2 16626003031334996895
312423 11 18339365278863134183
3286 77 17988633129881300553
474 4 18046907366275888788
5104073 3 17846497062698707371
6049 1 16732697272418300772
77492 1 18271527593124859913
9971528 1 18410285905106026160
9981440 41 17333910441230052080

>  <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.84
1.93
1.44
1.23
0.82
0.15
-1.94
-1.63
-2.5
0.67
0.52
0.21
-2.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
719.975

>  <PUBCHEM_SHAPE_VOLUME>
191.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
