600416
 OpenBabel01122615033D

 38 40  0  0  1  0  0  0  0  0999 V2000
    0.5717   -1.8701    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -0.3614   -0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7770   -0.9281   -0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9441    0.5066   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.8156   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.0354   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.7896    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.9935    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.4754    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7491    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.8563    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    1.5054   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.5398    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    2.0083    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8323   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -1.3078   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2304   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.7790   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -0.0880   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -2.9876   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -2.0218    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.0380    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.0944    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.6634    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    2.5090   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    1.6008   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.1968   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.5690    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.0899    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.0097    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.8393    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.2994    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    1.7267   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    1.1653   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.2678   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -1.9142   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -1.0531   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -1.9363    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
600416

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 -0.29
14 0.14
2 0.2
24 0.15
4 0.14
7 -0.28
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 4 12 13 hydrophobe
3 6 15 16 hydrophobe
6 2 6 7 10 11 14 rings
7 2 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0009296000000001

>  <PUBCHEM_MMFF94_ENERGY>
54.0609

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18057903358563011593
10863032 1 18339661012814503074
12423570 1 15941418353775583367
12491281 212 17561090215037084153
12524768 44 17988924470160402772
12654903 92 17704069564546162405
13024252 1 17896056462456308238
13172582 1 18059577923451440617
14181834 199 17757237445861152319
144361 1 17763740992593482036
14713566 1 18266743472082893158
14817 1 12661491987577512834
15490181 7 18334845117815210795
15557651 10 18336844025654408421
15775835 57 18410290306988652821
16945 1 18201160949022634444
20082192 1 17169536631126548902
20511035 2 18130234859829301220
21501502 16 18199467851460865688
21947302 44 17917144004565960032
22344851 262 16629969806725185117
22344851 341 18341319089265785635
22802520 49 18271535281089926494
2334 1 18200589336193984604
23419403 2 16391639670562762755
23559900 14 18342459215217245990
2748010 2 18130505356975091716
369184 2 18339915025754505382
5084963 1 18334586710823023485
528886 8 17560805381459036949
5337951 7 18272103694157339320
54276843 12 18193013533606551484
63268167 104 18272645740452378505
81228 2 18046631384736052963

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.61
2.15
1.51
0.07
0.04
0.19
0.54
0.44
-0.06
-0.57
-0.13
0
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
704.108

>  <PUBCHEM_SHAPE_VOLUME>
181.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$