62551
  -OEChem-06181319463D

 38 37  0     0  0  0  0  0  0999 V2000
    1.3493    1.9828   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.9826    0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -0.4518   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -0.4523    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -2.7971    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -2.7964   -1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    3.1513    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    3.1519   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    1.9404   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357    1.9412    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.6753   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    0.6768    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.6704   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.6689    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -2.8331    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -2.8323   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.0461   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    3.1423    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    4.0466    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    3.1423   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.9383    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    2.8186   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9389   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    2.8197    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    0.6580   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    0.6404   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    0.6589    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4101    0.6422    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -1.6998   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.7305   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.6989    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -1.7289    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -3.7868   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -2.7554   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -3.7857    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.7555    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451   -3.5510    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -3.5507   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62551

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
37
24
38
2
4
31
39
13
14
11
26
34
42
27
29
22
18
21
19
3
17
25
32
48
36
47
23
20
35
16
40
30
9
41
46
7
15
10
43
33
44
28
12
5
45
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.56
3 -0.56
37 0.4
38 0.4
4 -0.56
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F45700000001

> <PUBCHEM_MMFF94_ENERGY>
26.9381

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18194687192030670606
13122387 1 17977951176490381666
1420 336 18119816806883457346
14251705 54 18266465475823652057
14251757 5 17763769606209642150
14916288 52 18339367344557469030
14940714 1 8912331733639583171
152267 14 18340761564110052518
19026451 147 17979325853888754447
19930381 70 17617100643232338515
20765182 40 12282854435779704411
21634736 98 18117289068748874450
4283 87 18126283283974861375
9795274 37 18187085069978639194

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
7.21
5.27
0.91
0
0.46
0
3.82
0
0
0
0
0.68
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.071

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$