75153
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0859   -0.3424    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.4870    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.6027   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.3959    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.2189   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -1.2187   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    0.1946    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    0.3717   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.5784   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -2.5513   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.9692    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.7290   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -0.6936    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -0.3725   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.3547    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.6709   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.0381   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -2.9520   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -3.2517   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.3019   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    1.7068   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    2.7703   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75153

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
15
17
4
14
12
6
9
3
11
10
5
8
16
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.3
11 0.66
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 0.05
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 7 8 9 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>
000125910000000F

>  <PUBCHEM_MMFF94_ENERGY>
49.8165

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409447003261165638
10857977 72 16443357476639656933
11031198 65 18411425015926082661
12326174 3 18190446186898995698
12423570 1 13846725235184153003
12716758 59 14045474305962225761
13839132 238 17458621181742034389
13898156 1 17275095103132957551
14817 1 15531288636529593355
15775835 57 18130787888492878973
16945 1 18335705979263535054
17834069 17 18264784305422916199
20379382 53 18192172432986420271
20645464 45 17458341931505537801
20653085 51 17059232490509008273
21028194 46 18263356048339947368
21947302 44 18114168697308697901
23211744 41 17748821938480801939
369184 2 15864617479470692565
430814 3 18265626557157800612
5084963 1 18189040057450151114
549884 4 17846503685300913104
63268167 104 18201433653670903920
81228 2 17329712535968428370

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.6
1.89
1.25
0.94
0.72
-0.05
-1.26
-0.19
-1.71
-0.15
0.54
-0.22
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.015

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
