53377442
  -OEChem-04242421203D

 38 41  0     0  0  0  0  0  0999 V2000
    0.3043    3.1164   -0.3334 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -4.9158    0.5301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -2.4747   -2.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    1.4125    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.3636   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.4992    0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.5093    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.7694    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -1.3098   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -0.8657    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.5054   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.0739    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -1.7858   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -3.1374    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.3303    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -0.0843   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    0.7966    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -3.6020    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -2.6984    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.7831    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.2239    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.5352    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    2.9072   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    4.1061   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    5.2111   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    4.8146   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.6606   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -3.8542    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.7029    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    0.7952   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -0.4213   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    1.1471    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -3.0620    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874    1.1165    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837    1.9001    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    4.1950   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    6.2442   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    5.4410   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377442

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
8
17
20
7
11
16
13
6
18
19
23
5
14
15
9
4
21
24
10
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.12
11 0.12
12 0.18
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.71
23 -0.05
24 -0.15
25 -0.15
26 -0.11
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.55
6 -0.63
7 -0.55
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 1 23 24 25 26 rings
6 11 12 16 17 20 21 rings
6 5 6 9 11 12 13 rings
6 8 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032E79A200000001

> <PUBCHEM_MMFF94_ENERGY>
74.1408

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121217580355200035
10937287 8 18050007993287162513
1100329 8 18266742574814776792
11578080 2 17122216665929810842
11640471 11 18130515235616059289
12156800 1 17259372980298467862
12173636 292 17616537692977522268
12553582 1 18265893562600992826
12741549 16 17459465559580455398
12788726 201 17828207593156549690
13134695 92 18263649459204847047
13140716 1 18266461103769023744
13583140 156 18261683618825770275
13590594 115 18121500154996207554
138480 1 18337391543532164680
13965767 371 17195462780228426299
14790565 3 18263934409227617676
15276724 80 18126005967413249446
1813 80 17982458092107324782
19319366 153 18054223512662807719
19930381 70 18336260266822094125
20775438 99 13665441783103717670
21033648 29 17240765030726329559
21041028 32 18046908169450175182
21641784 216 17681862621580344798
23558518 356 17909549802612788190
3886686 26 17403138958112641720
4409770 3 17112692588423803499
474 4 18338514256704694369
5048184 11 17979078515533515537
513202 73 17474676048657781450
9981440 41 17905601451746070737

> <PUBCHEM_SHAPE_MULTIPOLES>
504.96
7.58
6.96
1.17
8.29
3.05
0.21
2.64
-1.24
-9.49
0.45
1.16
-0.34
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.94

> <PUBCHEM_SHAPE_VOLUME>
273.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$