61054
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1719   -0.3226    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.4941   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.2834    1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -0.1878   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.1402   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -1.2660    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.8449   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -0.2785    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -1.3113    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.7996   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.7662    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.3064    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.8471   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.8630   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -2.0852    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.6900   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -2.1549    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.6346   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.7105    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.8275   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    0.5666    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.0715    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61054

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.28
12 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
22 0.06
3 -0.57
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EE7E00000003

>  <PUBCHEM_MMFF94_ENERGY>
39.5856

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040995141981488934
10857977 72 16950281806045204647
11471102 22 17603310344762378136
11769659 78 13118001123601062952
12032990 46 17749105557005116658
12138202 97 15410890743394111789
12251169 10 18040445412000682387
12346645 44 18343863316565696850
124424 183 16298372561564681559
12491281 212 18060423516649548506
12932764 1 15697989743408017758
13839132 238 16773247162772458273
15309172 13 18259983777611146962
15775835 57 17917437484192450361
16945 1 17967818240684995270
17844478 74 17240199919824155236
18534176 82 15410890782085532655
19026448 5 17561357396710708814
200 152 18337380647880545495
201361 129 18059017181311747626
20201158 50 16660359264545310435
20279233 1 16877939425732223539
20281407 28 16370728119027289330
20653085 51 16558750165201771018
20711983 171 17274822419774856368
21061003 4 17676209052326639716
21119208 17 8790889566566192267
23402539 116 17131822205820822927
23557571 272 16056884667030861029
23559900 14 11887669616207561568
25 1 13326307935284510699
2748010 2 17753031822743849742
29004967 10 17530685372701886311
305870 269 17916593029028904439
5084963 1 18260542376773078103
568465 68 17168440319017475360
63268167 104 18334566932519750175

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.49
1.22
1.1
2.18
0.16
-0.17
-0.66
-1.66
0.29
0.05
-0.85
-0.22
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.923

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
