5365069
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    0.7518   -1.4783   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.5949    1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.2313   -0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7545    1.5190   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.5519    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -0.6489    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.2434   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.3490   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.5216    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6412   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.5444   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    1.1405    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    2.0033    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -0.3418   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    2.1319   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    2.1139   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    1.1485    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    1.1175    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.3658    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.7987   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.1835   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.5839   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -2.9629   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -3.0257    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -0.9732    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -2.2337    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -1.0023   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.1154   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3758    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.7607    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    2.4910    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    2.7873    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.4140    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365069

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
442
117
88
420
480
64
147
302
9
330
112
158
13
414
32
468
178
25
463
313
21
10
406
66
59
48
288
3
194
333
347
86
103
5
219
350
19
124
181
11
121
189
259
307
7
188
339
50
109
348
35
63
264
138
28
135
510
149
6
152
79
465
57
15
2
20
489
23
99
125
130
488
238
274
438
251
73
69
172
1
187
205
43
241

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
3 0.06
6 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DD4D00000075

>  <PUBCHEM_MMFF94_ENERGY>
14.2258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17042608089719875303
12491281 212 18337962280614481152
12696612 119 17821739346327187565
13764800 53 18340217353251203619
13839132 238 18060137617782624350
15775835 57 18041568051748103917
16945 1 18113332007614594718
17357990 137 18261408748944011636
17834069 17 17242482583262468205
19837323 101 18200888360544405179
207724 885 18186794760396462474
22802520 49 17702968966275842718
23402539 116 17916287506546069383
23419403 2 15603058111213171958
23557571 272 17772757314448579886
2748010 2 17609758826130515086
305870 269 18339079268121351738
430814 3 18118999998724998373
5084963 1 17751073819803920246
568465 68 15574711370251922552
63268167 104 17822565135520985132
6992083 37 18260539039715494202

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.35
2.23
1.44
0.44
0.48
0.21
-1.66
-0.78
-0.74
-0.04
0.25
-0.57
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
478.833

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
