1245
 OpenBabel05082101303D

 24 24  0  0  1  0  0  0  0  0999 V2000
   -2.2092    1.5233   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -1.2036   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.7518    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.6748    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    1.6811    0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -0.7197    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.7130    0.0589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1375    0.4153   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -1.8614    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    0.4087   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -0.7329    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.8679    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    0.6682    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    2.4789    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.3633    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    1.2880   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -2.7529    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -2.7641    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -1.3291   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    2.8748    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.0303    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    3.3040   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.6223    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    1.5717    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1245

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 0.66
14 0.28
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
23 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 -0.14
7 0.48
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000004DD0000000F

>  <PUBCHEM_MMFF94_ENERGY>
46.6497

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.661

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412823607780967608
11132069 177 18197490942401999386
13380535 21 18047483227116675567
13839132 238 18410855434537712806
14325111 11 18408882906377253388
14614273 12 17968082089369013991
15219456 202 18271810099041466798
15775835 57 18041839510939986976
16945 1 18334864947494937843
17844478 74 18336275638187988075
17846911 113 18335975471566320131
18186145 218 18268713805303866180
19049666 15 18341055120807959610
19973954 147 18411700988981160756
20201158 50 18342740762348843362
20510252 161 18411982464174123609
20653085 51 18200317593755617531
20671657 1 17832704574112391243
21501502 16 18336257942759276034
21524375 3 18045780087915977167
22802520 49 18128828438544382806
2334 1 18408600331746490157
23402539 116 18337939207807606623
23557571 272 18266185113249200679
25 1 18123472674329238252
2748010 2 18409166571665946415
305870 269 18115017494478724658
5255222 1 17827918425571073543
53812653 166 18337107852304492744
6333449 129 18408036303972613949
7364860 26 18265044735218820762
81228 2 18187655751120911299

>  <PUBCHEM_SHAPE_MULTIPOLES>
258.77
5.3
2.24
0.78
2.08
0.57
-0.09
1.53
0.05
-1.28
0.31
0.15
-0.05
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.949

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
