104471
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    1.0467   -0.6811   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    0.1328    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -1.0082    0.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8602   -1.6741   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -0.7076   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    0.5312   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.0321    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    0.0944    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.4877   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.1196   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.9192    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    1.3018   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    1.7556    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -2.5395   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -2.0572    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.3885   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.2457   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.2017    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.9286    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.6413    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.3199    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -0.4123    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -0.5715    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    0.9664    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.9995   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    2.3735   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    1.8266   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.1358   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -0.7343   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    0.3225    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    1.5995    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    2.0101   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    2.8102    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104471

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
7
1
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.42
11 0.42
12 -0.29
13 -0.29
2 -0.56
3 0.56
32 0.15
33 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001981700000007

>  <PUBCHEM_MMFF94_ENERGY>
44.4758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17701561535726506585
12423570 1 15901555263278777530
12932764 1 18409733941573413751
13132413 78 18195229028383502066
13380535 239 16986016075877076463
13764800 53 18040439897547770533
13839132 238 18266454485097365388
14648413 74 17751079115751712823
14817 1 15253352897633485176
15775835 57 18410856572725346557
16945 1 18130238081260300036
17834072 14 11819545021868733403
17844478 74 18265072382065060899
18186145 218 18271259278038720740
19837323 101 17898015878223933434
20653085 51 18190479318403044708
21130352 189 17829588596644992645
21930827 45 18121508104896308858
21947302 44 17702947070791134300
22802520 49 18057616544973269332
230 275 18339631295993979761
23402539 116 17620177068055127630
25 1 18200048312159548100
2748010 2 17773318056888927384
305870 269 18260256465174174410
353137 74 18272101460811632696
5084963 1 18197496444318389340
549884 4 17988925574009280197
81228 2 17543919365258330906

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.19
1.97
1.38
2.15
0.3
0.16
-1.9
-0.61
-0.5
0.14
-0.14
-0.09
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.649

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
