444539
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4875   -0.5874    1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.4018   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.2040   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    1.0860    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.2745   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.4338   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    1.3055    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.0550   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    0.2350    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165    0.4234    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.1029   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.9563    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.2870   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.3536   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584    2.3105    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -1.8884   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382    0.4062    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.3471    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.8263    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  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 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  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 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444539

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.14
11 0.71
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0006C87B00000003

>  <PUBCHEM_MMFF94_ENERGY>
32.9428

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16515685541663370046
11062470 55 15719109167170404765
12932764 1 18040991847699485284
13024252 1 15574713595514284957
14144814 61 18408884035958907626
14325111 11 18411700971822182708
15219456 202 17846227596376429919
15669948 3 18340766043528326990
15775835 57 18334017163768284313
190213 19 17749106699149613992
19422 9 18113617876406256674
20279233 1 17275101730494238302
20645464 45 17775290456427078175
20645477 70 15864333736841102986
20871998 184 18059016202238864207
23048698 100 17603303747871959520
23402539 116 18201427087483371791
23463225 33 18262513698142860962
3248919 1 18334852818633751630
369184 2 17167860863826280489
6333449 129 18201718453426899413

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.62
1.22
0.76
4.18
0.02
0.03
0.07
0.15
-0.97
0.01
0.51
-0.02
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.153

>  <PUBCHEM_SHAPE_VOLUME>
122.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
