61031
  -OEChem-05132413453D

 37 36  0     1  0  0  0  0  0999 V2000
    5.4538   -0.9606   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.2711    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -0.4034   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -0.9314   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.7489    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.4887    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.1526   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.7801   -0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4905   -0.1717    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.7187   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    2.1801    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -0.2164    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817    0.3833    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -2.3192    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -1.2088    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.6513   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.5064   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -1.6690    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.0570   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -1.7987    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.6378    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.6186    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.2243   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.0271   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    1.2033   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.6954   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -1.2210    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574   -0.0670    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    1.7672   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360    0.6286   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    2.9406   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    2.3818   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    2.2983    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.2431    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376    1.0496   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    0.4980    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -0.6475   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  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
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61031

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
20
500
110
464
282
137
277
196
275
9
164
256
23
142
208
30
332
520
374
86
489
15
4
179
6
268
80
2
77
149
234
14
372
72
205
452
107
257
296
62
176
161
97
71
52
348
32
453
59
393
65
461
47
498
56
188
1
456
44
102
45
199
37
154
513
3
290
356
426
58
491
224
274
443
36
150
447
99
34
195
10
429
133
473
477
304
307
207
445
339
134
403
98
170
258
434
427

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.45
34 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000EE6700000014

> <PUBCHEM_MMFF94_ENERGY>
3.2339

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18335142011460860989
10354089 29 17530683212285960992
114248 4 12535628271325890319
12714333 28 17132113541878992259
12815109 37 9727631709053306671
13081056 2 18334855021888710052
13167372 99 18271810073287818769
13533116 47 17241036609333740291
14123238 8 10665227051141558023
14251732 16 18335703901427863235
14251764 18 18259699026096421042
14455015 7 10519984894366156789
15501527 16 18408886261221491291
17834072 33 18131347544633308055
17834072 8 18342463634274525982
17834076 25 18272932713662181739
20281389 69 18333730213320434709
20605781 2 18409166627922592225
20621476 21 12966548938243016405
20645477 56 18186519891427658247
20767249 213 18410573994558991789
212847 35 18341893021983566328
23402539 116 18202558497485257911
23402655 69 18131631218095171558
23557571 272 16950843605190075359
351380 3 11025794310380798329
3545911 37 18259987059177112119
42788 4 18410011035751917783
449060 50 18334857212696466943
465052 167 11097851878485385920
54446538 1 18343302544050236721
59755656 520 17967529082471384187

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
16.28
1.41
0.68
15.98
0.5
0
4.53
-0.45
-1.85
-0.05
0.05
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.962

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$