2724161
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.5750   -0.2354    1.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    0.1109    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1717    0.3289    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.3856    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -1.0630   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.1908    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.1203   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.1228   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    0.6791   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -0.9099    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -0.2439   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.1580    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.2140    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    1.6976   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -1.0422   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -2.0141   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.2541    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    2.0218   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.0469   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.1360   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.9038   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    1.5767   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -1.7744   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.7102    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1931    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5094    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -1.2258   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.1016    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.5132   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
2724161

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
19 0.15
2 0.28
26 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0029914100000002

>  <PUBCHEM_MMFF94_ENERGY>
20.7117

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201722859810189454
12032990 46 18343029873893496486
12138202 97 17967802821931835263
12423570 1 12145496841271077785
12716758 59 17822568300927589435
12897270 3 18341326712790524773
12932764 1 18040149621671127251
13024252 1 16443351974380381851
13839132 238 17314498236986786773
14128692 85 17274527819467753621
14993402 34 18202565085917513212
15310529 11 17894628158223436718
15775835 57 16878217559314081341
16945 1 17989200451884354918
17844478 74 18261399974541921621
20201158 50 18409167692626218671
20711983 171 16515957082174899621
21293036 1 18412550933297514340
23235685 24 18060702796892760886
23402539 116 17022900181431737735
23402655 69 18127677241961253181
2748010 2 18055350490479555350
29004967 10 18342461426049314971
305870 269 15503487137234395297
369184 2 17894352163587981546
5084963 1 17968098650530915373
528886 8 18271240530437856249
57812782 119 18186797002110752726

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.58
1.29
1.09
1.26
0.1
0.06
-0.56
-0.49
0.09
-0.08
-0.61
0.04
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.491

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
