637776
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.5669    1.7748    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.5425   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -0.5727    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.6189    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.5441   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    0.6047    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.7356   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.7214   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.5883    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    0.4937    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    2.6398   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.4291    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.8564    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.5247    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -2.6624   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -2.6306   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -1.5692    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.4920   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    2.1336   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.9788   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    3.5123   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    0.8398   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    1.0215    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -0.5957    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.1332    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -1.8695    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -0.8067    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  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
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637776

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0009BB5000000001

>  <PUBCHEM_MMFF94_ENERGY>
53.0169

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18130504227456676114
11206711 2 18342446028570661485
12186901 62 18341058436754671596
12390115 104 18058187062796788208
12932764 1 17703776021149303634
13024252 1 17967527999601015951
13214271 11 18412266159891694479
13380535 21 18125732183704132761
13380535 76 18050557448632096781
14325111 11 18340486669270295002
14614273 12 18337953381257601701
14648413 74 17836649621574583447
15042514 8 18267585891369338542
15219456 202 17988369152675109542
16945 1 18341319067743677310
17844478 74 18410017636794995923
18186145 218 18059019367787555276
200 152 14490187245540330130
20510252 161 18272090474432709856
20645477 56 18201716297690953000
20871998 184 18341896272888447253
21029758 27 18263088867109382277
21501502 16 18194957444378967787
2334 1 17764583617979906582
23402539 116 18341042008019734079
23559900 14 17988359262225295546
2748010 2 18126007065821823687
53812653 8 18410288103807619050
6333449 129 18341326708690995956

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.57
2.07
0.76
6.53
1.07
0.02
0.54
1.07
-1.57
-0.45
-0.3
0.01
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.487

>  <PUBCHEM_SHAPE_VOLUME>
150.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
