12780
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0668   -0.9825    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    1.3890   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.4989    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.0050   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.4736    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.2632   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.8760    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.0729    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    1.2628    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.0962    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.7189    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.4295   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.7962   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.7786   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.6270    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    1.0482    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.4818    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.4663    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    2.2658    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.1249    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  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  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12780

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
24
3
5
9
17
19
11
2
4
21
13
23
15
18
16
7
10
20
22
14
8
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 -0.01
15 0.15
19 0.15
2 -0.57
20 0.15
3 0.18
4 0.06
5 -0.04
6 0.45
7 -0.15
8 0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000031EC00000018

>  <PUBCHEM_MMFF94_ENERGY>
20.3004

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409732897732804691
12696612 119 18334299759921395780
12897270 3 18341899579986943335
14325111 11 18411419509751544408
14390081 3 18201719513951590113
15310529 11 14189582918147732819
15775835 57 18114185245859978340
16945 1 18409737248408029375
19973954 147 18339933622999885341
20201158 50 18341612598709126261
21028194 46 18272369784745779642
21040471 1 18412269453778033302
230 275 18412545379667429990
23235685 24 18412823590553502188
23552423 10 18335990774482178087
2748010 2 18121784924070188583
369184 2 17022902367422112369
5084963 1 18271817799754239558
7364860 26 18056477244811265310

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.43
1.44
0.77
0.38
0.06
-0.03
-0.79
-0.7
-0.04
0.11
0.39
0
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.123

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
