6438067
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.0726    1.4913    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775    0.1004    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    1.3495   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    1.0281   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -0.0603   -0.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6655   -1.1053    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.1861   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.2485   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.4128    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    0.5353   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.4378   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.0821   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.3886    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.1857    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    2.1058   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.8226    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    1.9453   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.6912   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -0.4543   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.9649    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -1.1054   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.5065   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.5935   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    1.2846    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    0.6280    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -0.4298    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.2894    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -3.2744    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -2.7461   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.9124   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.2255    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.0267   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    0.5828   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -0.5390    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 11  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438067

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
20 0.15
30 0.15
31 0.15
5 0.2
6 -0.29
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
00623CB300000003

>  <PUBCHEM_MMFF94_ENERGY>
22.6476

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113902645490858621
11031198 65 12823295701908942365
11132069 177 18343294899055649571
12251169 10 18187359947758585875
14251717 144 18408603660921274487
14993402 34 18186811274603445902
15207287 21 17022625256200844139
15775835 57 17846493742424748977
16945 1 18335124410916906182
18186145 218 18202275905379187189
20645477 70 15140954037273122601
21501925 9 18186237325455147877
23402539 116 16988838367622663429
23419403 2 16682820315721250374
23558518 356 17032766322532465284
2748010 2 17973988571333687614
276578 36 18342738507290552930
296302 2 16588030108283509861
3286 77 18200307698372728074
4047638 21 16272208604392381048
465052 167 17603873307806611899
5084963 1 18130793326116407652
5337951 7 18060701706414023454
7364860 26 17843409483655478143
81228 2 17979055404071629910

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.88
1.61
1.11
6.69
0.76
0.14
-0.52
1.65
-0.16
-0.06
-0.78
-0.22
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.112

>  <PUBCHEM_SHAPE_VOLUME>
166.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
