5283295
  -OEChem-10101916353D

 37 36  0     0  0  0  0  0  0999 V2000
   -6.8277   -0.8209    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    0.3741    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    0.5776   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.0915   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.0110    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -0.2560    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.2463   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -0.6941   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    1.7006    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.5574    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9346    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.9563   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -2.4678   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.3140    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.3678    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.3363   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -0.3548   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    0.6374   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -1.0451   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.9303    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    0.2407    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009    0.6881    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -0.9881    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.0178   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.3396   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    0.0311   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -1.6648   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    2.7712    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -1.0023   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9716    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.4389    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -0.5352   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -0.5465    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -2.9082   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -2.7314   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -2.9189    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811    0.0489    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283295

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
74
457
70
38
356
13
99
351
759
271
380
9
960
754
60
772
15
224
73
21
66
166
122
582
941
8
357
56
796
14
28
624
699
45
11
674
409
287
985
2
256
631
807
186
921
17
520
266
257
187
613
59
4
216
945
76
390
46
732
169
565
189
779
120
324
158
260
50
802
799
272
25
297
35
262
537
413
846
475
86
901
614
371
342
398
678
370
67
810
153
290
561
484
252
623
311
116
559
665
502
5
32
365
63
6
635
162
734
41
205
291
830
51
125
102
504
858
980
517
238
644
805
405
587
574
868

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.29
28 0.15
31 0.15
37 0.4
7 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00509DDF00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4943

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11858739 19 18408599266963892045
12714333 28 10809343342907918988
13533116 47 18343582966738555664
13551218 46 18343581828530349039
13685833 64 18409166602173945994
13955234 65 18341888658560862880
14251718 22 7853569111180885489
14252887 29 18409441493340591840
14366163 111 11025796500740032396
14455015 7 18334016094474246011
15048467 5 8862942775331838375
15501527 24 12684811117437391951
17834072 8 17530964700337445395
20388580 30 18186809054680639732
20397935 70 17632302259116792870
20605781 2 10231753387978585054
20621476 21 17386867147946356123
20621476 30 18190460652992978875
20621476 38 18412263939377992639
20621476 8 18187361001254844149
20645477 70 18260827107688452800
21150785 3 12035735336297365419
21354914 88 18408321090226795352
220451 1 18201724015351662109
2215653 11 18040432196328491507
23402539 116 17988921206882180173
23402655 69 11241973680937458352
23590187 198 18412825807088923375
270888 7 9294699002071333682
28498 318 18408882915726752535
2916195 48 11455891356344646127
33532 11 18409449215670931155
3472631 163 10737297835309038474
351380 3 18410853235757498390
4072396 5 16845857892731835829
42 15 18272652346122642068
465052 167 18342178856304577422
5374978 207 16630528453111027840
57483677 66 18410852200759797567
59755656 215 17822002087152684771
6025842 7 18334861675473754596
94968 8 18261390015077160794

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
16.19
1.8
0.8
15.13
0.58
-0.03
10.7
1.25
-3.33
-0.12
0.04
-0.05
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.287

> <PUBCHEM_SHAPE_VOLUME>
169.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$