5365748
  -OEChem-10091912333D

 45 44  0     0  0  0  0  0  0999 V2000
   -6.2087   -0.4156   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    1.3151    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.2264    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.7090    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -0.4661   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    0.0511    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.4885   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -0.8884    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563   -0.2058   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.1380    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    0.7206   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.6648   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.0854   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.2653   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051    0.4699   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    0.1415   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5057   -0.9041   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.6695    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.0552   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.1826   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -1.5106    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -0.9472   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925   -1.2651    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.5482    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.8390   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    1.2868   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    0.9707    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.6491    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -1.4209   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   -0.6488   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -1.0320    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.3736    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558    1.1492    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    1.5421   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789    0.1712   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.4570   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.1553    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -0.5952   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -1.0921    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.7357   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4891   -0.4495   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365748

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
491
113
143
511
193
45
53
208
59
50
5
499
162
47
27
41
490
8
12
68
194
170
230
39
72
112
503
204
35
301
391
122
488
246
77
24
42
456
457
259
38
29
312
65
463
153
358
529
103
329
150
13
183
14
20
3
356
55
400
393
145
384
154
454
83
285
137
11
197
365
240
51
337
241
392
460
207
22
4
346
187
263
524
18
311
152
251
6
165
289
401
520
363
298
125
525
216
509
2
395
111
75
209
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 0.14
13 -0.29
15 0.28
16 0.66
17 0.06
2 -0.57
32 0.15
38 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0051DFF400000001

> <PUBCHEM_MMFF94_ENERGY>
2.0934

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14562532886255708612
10968037 39 18186800275904415387
11315181 36 18408604752512874321
11638347 137 13623524646320328936
12091667 2 17489866034740631061
13885169 127 10231762184209036667
14123256 10 18261110772802955452
14251764 18 16370723712390973484
14251764 46 18410573990411743526
14428016 248 18041005037628824484
155225 1 18259984864095649524
15690457 1 9223229637868516480
18006028 8 10879992462830643714
20621476 8 13901907804063451771
20735858 18 13551191082857339952
21095086 128 18060699493994540183
21150785 3 18342739620219631146
22224240 67 16877661270638684546
232437 2 18202565085474758726
23521765 1 18341894090834057570
246663 6 16056882441900146119
28498 318 12391517477386622208
33684 2 18411981360683896402
4325135 7 18334294270789563886
5283156 175 14836126559719105368
59682541 35 17312825995601707721
67123 10 18410575097547987311
8209 1 18410573985156732386

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
33.61
0.93
0.68
11.76
0.04
0.01
3.96
-3.47
-0.54
0.02
0.11
-0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.342

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$