636822
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.8333   -1.6145    0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    1.5128   -0.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2312   -0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.5505   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.8267    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.7383   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6389   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.3329   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -1.4214    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.1958    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.5719    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.1641   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    2.0568    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.2750    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -1.3373    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    2.4084   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -2.4948    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.2663   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.4505    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -2.5380   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -3.0121   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -1.4333   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.4743    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    3.0827    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.0760    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706    0.8507   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.1515    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    2.3471    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -2.3584    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -1.1207    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.6499    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
636822

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
11
7
1
10
8
3
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.14
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 0.03
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0009B7960000000B

>  <PUBCHEM_MMFF94_ENERGY>
82.868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411138056202515757
10967382 1 18337956692471489516
11132069 177 18341608175151417179
12251169 10 18338231574984643786
12507560 14 18125999373640813386
13140716 1 18408884040148587962
13380535 21 18337964479236771109
13380535 76 18410575114886125069
13922767 16 18337952277250611353
14178342 30 18191579959475389696
14325111 11 18409735058259798301
14897335 6 18411699915397585853
15196674 1 18410013247791931043
15375462 189 17750225925031077338
15442244 35 18410011018023487362
15536298 74 18413108381350343452
15775835 57 18410864286381205989
16945 1 18267023855968852310
18186145 218 18341057311394547325
18511873 20 18336828593662821107
20525323 117 18266455601651634063
21501502 16 18411133683846394902
2334 1 18337112383626884798
23388829 49 17979065316929365662
23402539 116 18129649791290073757
23463225 33 18334858316154739820
23552423 10 18187931732713033590
23559900 14 18202566159933669590
25147074 1 18336541711454173142
2748010 2 18337118950616069270
5104073 3 18409454687226599865
53812653 166 18270963565166711784
69090 78 18411979140059164863
7364860 26 18342461417981613342
7832392 63 18410859879728864645

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.79
2.32
0.78
2.54
0.28
0.02
-1.7
1.22
-0.34
-0.06
-0.18
0.07
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.568

>  <PUBCHEM_SHAPE_VOLUME>
170.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
