123626
 OpenBabel05082101313D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.4139   -0.9154   -2.7180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    2.4224    0.5411 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -2.4651   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.7127    2.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.9020   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -1.2610    1.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.0862    0.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    0.1551    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.1345    0.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.8102   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.5273   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -0.1907   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -0.5758    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.1531   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    0.6044    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.0985   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.6935   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816    1.4622   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -0.4227   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    1.2804    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -1.1052    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    0.7669   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    2.3827    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.5607   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.5734   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.0111    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -2.0239   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -1.9466    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.9357   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.2319   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    1.5099   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.7538    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    1.2930   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    3.4170    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.2569    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -3.3853   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  3  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
123626

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.4
11 0.3
12 0.09
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 0.06
18 -0.15
19 0.19
2 -0.19
20 0.19
21 0.69
22 -0.15
23 0.16
24 0.63
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.37
36 0.5
4 -0.57
5 -0.57
6 -0.55
7 -0.62
8 -0.51
9 -0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
3 3 5 24 anion
6 13 15 16 19 20 22 rings
6 7 10 12 14 18 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
7

>  <PUBCHEM_CONFORMER_ID>
0001E2EA00000017

>  <PUBCHEM_MMFF94_ENERGY>
99.098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18201715193372953973
10906281 52 18041575723250914484
11370993 144 18337112276411211693
12107183 9 17626114048460835121
12236239 1 17131836478181932356
12422481 6 15141500503521889226
12553582 1 14692578732174935371
12596602 18 16702016521980314692
12616971 3 17489041399959892362
12633257 1 17095806628141633204
12788726 201 16342877434040937987
13224815 77 12967135990565867043
13544592 145 18040724636615243322
13583140 156 17987240108440567554
14251757 5 16127521756048148398
14251758 9 15719658893098941554
14251764 30 8213600933921766472
15163728 17 13049083842726885182
15375358 24 18260835942404512970
1601671 61 15936407836411650470
17138139 8 16915640670010549390
18186145 218 17821731632650404395
18222031 100 13110957613221356545
18785283 64 9799396803646170854
19078846 21 15140959612435954486
200 152 17918000494206783392
20511986 3 17774708780163350510
20645477 70 18342470244123991554
20832881 197 18116439128970354874
21033648 29 16878220875276526597
21054139 6 17418091066155916054
22393880 68 17275102868286252621
23402539 116 18410293622582306928
23559900 14 18260556636650115208
312425 83 18200876175811740621
339767 52 15913324667554239804
4098825 35 18272933821927280943
439807 62 17845924247838617807
495365 180 18342175592266303304
5283173 99 18409168779290374696
5385378 56 17168418251981793913
633830 44 18333731291124708427
7226269 152 17458059391614782436

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.83
13.27
2.21
1.78
0.81
0.08
0.09
4.85
3.03
-1.48
-0.31
2.21
-0.85
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
949.494

>  <PUBCHEM_SHAPE_VOLUME>
242.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
