51
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.2178    0.5251    1.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137    1.3298    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.3672   -1.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.1212   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -1.1510   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -1.0539    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.2320   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.1862    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -0.0478   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.0449   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.9823    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.9509    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -2.1266    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.3457   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    1.2969    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.0033   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
51

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.72
15 0.5
16 0.5
2 -0.57
3 -0.57
4 -0.65
5 -0.57
6 0.06
7 0.06
8 0.51
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 9 anion
3 4 5 10 anion

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000003300000012

>  <PUBCHEM_MMFF94_ENERGY>
15.1156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.654

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15068630417371859135
12897270 3 18201439228696605684
12932764 1 17675928698420737282
14325111 11 18334575758788358719
14390081 3 17531239561069703925
20651381 32 18334289842709962534
20653085 51 18187082836774667957
21293036 1 18409722993575032895
23552423 10 18408042913969798754
29004967 10 18271812371084389146
3248919 1 18273495675967878466
5084963 1 18260831557058300203
63268167 104 18410572894261562537

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.33
1.27
0.85
0.38
0.1
-0.02
-0.51
0.97
0.32
-0.02
-0.45
-0.06
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.904

>  <PUBCHEM_SHAPE_VOLUME>
104.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
