5281384
  -OEChem-04262412203D

 52 52  0     1  0  0  0  0  0999 V2000
    2.0159   -0.4314    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8402    0.5284    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.9006    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.0186    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2695   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    2.4128    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -2.2038    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -2.5962    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.8989    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    2.8978    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.4916    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.9003    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -2.0061    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.5589    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.5505   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.7385   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -0.5825    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.1114   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -2.8022   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.6003   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.1962   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.3765    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    0.2836    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -2.1428    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.5825   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.3136    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.6034    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -2.0872    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -3.9427    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.8481    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    3.8623    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    3.0702   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    2.2614    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274    2.3594    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    1.7730    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -2.4167    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -2.0811   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.1592    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -1.5704    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -0.4897   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    3.3055   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    1.8236   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    3.3548   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.4857    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    0.2269   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.3061   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.0872   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -3.8152   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -2.6742   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    1.2892   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -0.3635   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.9500   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
46
22
34
29
42
25
45
2
10
44
39
27
31
28
33
12
43
9
20
36
7
17
13
19
3
21
30
40
41
23
32
38
37
8
26
5
15
14
6
16
18
4
24
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 0.14
11 -0.29
12 0.14
13 0.14
14 0.14
15 -0.28
16 0.14
17 -0.29
18 -0.3
19 0.14
20 0.14
28 0.15
3 0.14
33 0.15
4 0.14
44 0.15
45 0.15
46 0.15
5 -0.28
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050966800000001

> <PUBCHEM_MMFF94_ENERGY>
27.5288

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269276776710862570
10498660 4 18409726266298141655
10616163 171 18194405493799985329
10730089 88 17842304504808452950
10759866 29 18040724628067519594
12054548 360 18194693789374425684
12156800 1 16611188009381947553
12553582 1 18267580217543149153
12596599 1 17917163796049579611
13122387 1 18411135831393242435
13140716 1 18339082721517514795
1420 336 18338515364837944291
14251745 187 18272086041952483792
14251757 5 18192734417052599158
17492 54 18261672575873631805
19930381 70 16105012816013744034
20600515 1 18411982443026672316
20905425 154 18196937664847096119
21141583 151 18342463663864536800
21634736 98 18192440872959193652
23566358 2 18122358023427437172
238 59 17975938091475525391
2748010 2 18196365038242387531
2818148 4 17832737889983802259
3052486 1 18262226811828968192
3524813 1 18187915214416636407
44154327 71 18120942698406061017
6438718 38 17988359274002389207

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
6.32
4.26
1.39
2.46
0
-0.54
-0.4
-0.73
-2.15
0.15
0.37
0.11
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.273

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$