7959
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
    0.6751   -0.0328    0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.0410   -1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.4359   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.6971   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.1447    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9601    0.0873    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027    1.7211   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -2.3216    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    0.4157   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.5771    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    0.6082   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.4346   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.5727   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.4085    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.0186    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.8659    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.8580    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.9511   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    2.5622   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    1.7275    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -2.2651   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.4196    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -3.2488    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.2525    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.3821    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.9565   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7959

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
5 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001F1700000003

>  <PUBCHEM_MMFF94_ENERGY>
22.6958

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968385644904526905
12897270 3 18409166589120278021
137420 1 11514474834462924170
15775835 57 18341893004307798913
16945 1 18340200782850676399
19973954 147 18120088386487697737
20653085 51 17774451610432844192
20653091 64 17825390673977004875
21028194 46 18187081762758511328
21040471 1 18334575788858398054
23211744 41 18272362126745341716
23235685 24 18187086182269413532
23402539 116 17839159050796054166
23552423 10 18117276943855939127
23552449 1 17545593913119643656
24536 1 17897994751395771055
305870 269 18336252471208129416
5084963 1 17458344113253894174
54338 74 17615663564137947488

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.35
1.98
0.94
0.97
0.56
-0.09
-1.32
0.3
-0.69
0.19
-0.06
0.02
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.375

>  <PUBCHEM_SHAPE_VOLUME>
121.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
