91496
 OpenBabel01122615033D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.9221    0.9386   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -0.1850    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2828    1.0778    0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2190   -1.3885   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.1925    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.1783    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2278   -1.0729   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.4241    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -0.0084    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.5162    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.5646   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    1.7634    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -1.8788   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -2.1107    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.7316    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.8241   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -0.6685    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -2.0156   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.5824   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.9728   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -1.0160    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    0.5101    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    0.0001    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.5903    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3591    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    0.6804   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.9289   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
91496

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.14
11 -0.3
12 0.1
2 -0.04
26 0.15
27 0.15
3 -0.05
4 0.09
5 0.09
6 0.14
8 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001656800000001

>  <PUBCHEM_MMFF94_ENERGY>
20.5082

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18273213114279864147
11769659 78 17240480342402276099
12932764 1 18334856151565212052
13024252 1 16298385751609603633
14325111 11 18411139112822181048
15310529 11 17749108910894358036
15775835 57 18260838132621692508
16945 1 18273495675846351287
17846911 113 18131063818692742731
19026448 4 16226045617527556015
20645464 45 17346590889778939866
20645476 183 18115317785781155102
21040471 1 18200595791593108022
23235685 24 18131635573381868145
23552423 10 17975694205583311100
2748010 2 17983867687461654367
29004967 10 15554447405443429242
369184 2 17240202131563513773
5084963 1 18186518791425231592
57812782 119 15791729723920074824

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.92
1.27
1.01
0.89
0.02
0.03
0.31
-0.76
-0.36
0.08
0.51
0
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.395

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$