71216740
  -OEChem-04192407133D

 33 33  0     1  0  0  0  0  0999 V2000
    0.7273   -2.8791   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.1859    1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    2.5139    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.6415   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -0.5017   -0.3249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8039    0.5671    0.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4882   -0.2825   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.4572   -1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    0.4298    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.9196    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.0019    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.3499    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.0204   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.1550    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.1746   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.1075    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    0.3152    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.4685    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -0.7283   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.5334   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -1.1779   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    1.2077    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5249    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.5705   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.5632    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.0504   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.2104    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    0.3817   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -3.7810   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3753    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   -0.0140   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037   -0.2613    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    3.4334    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71216740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
21
27
10
13
22
3
5
20
28
25
26
2
4
29
16
23
19
9
30
17
24
15
7
11
8
18
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.14
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
33 0.5
4 -0.57
5 0.2
6 0.06
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 1 2 10 anion
3 3 4 11 anion
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
043EAE6400000001

> <PUBCHEM_MMFF94_ENERGY>
51.3863

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.791

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18198342849592890016
10980938 120 18342461430629287753
12326174 3 18272093768625191966
12423570 1 15445600319860041866
13134695 92 18116413869877134350
13538477 17 17274811472367592103
14289901 80 18412267268283167267
14817 1 13655177347698942756
15219456 202 18040707022669330767
15775835 57 18128535062150471949
16945 1 18114448029165182734
1813 80 17699864916529536758
18186145 218 18271251530355392991
19049666 15 17823687573763295325
19765921 60 17915735586184643745
19786989 88 18262234533921768149
20539784 86 18408044013375561227
20559304 39 18272090440120262075
21501502 16 18191863650681540155
21524375 3 18054504982980625780
21639500 275 18338784711011737669
21730867 7 18334575737287310923
21947302 44 18335140899322774841
2255824 54 18413112757679522599
23175994 123 18189057499549768922
23419403 2 17680397019503139214
23558518 356 17832698350894774194
23598291 2 17916855838315065391
25 1 18198351834353236868
2748010 2 18121231032239750128
3060560 45 18272654527971355686
31174 14 18333449829101523175
3286 77 18187643553640591831
474 4 18340486780670848249
7364860 26 18410577262285604415
77492 1 17632568349393807751
81228 2 17329982504574395434
8272917 22 18341620282975363555

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
5.46
2.35
1.33
5.5
0.07
0.3
0.91
-0.65
-2.38
-0.15
0.05
-0.14
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.563

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$