8256828
  -OEChem-05072408323D

 40 43  0     0  0  0  0  0  0999 V2000
    4.6024    1.1803   -0.9332 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.8435    2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    3.3354   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.3425    1.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.5248   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    0.3453    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.7540   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.2813    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -1.8591   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -0.0190    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.1764   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    2.5465   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    1.1712   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -3.6133    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -2.7979   -1.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    2.1066   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -4.5390    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -4.1322   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    0.9688    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.4646   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1167    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    1.6258   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783    0.0224    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -0.4817   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   -0.7028    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    1.6361    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -1.6513    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    3.5938   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.9377    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.4954   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -5.5772    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -4.8540   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    1.5310    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.6318   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    2.4562    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.5085   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.1498    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083   -1.0468   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148   -1.4400    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    1.5309    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256828

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
24
16
28
15
25
9
3
29
34
10
31
17
12
21
18
30
6
4
27
14
26
13
22
2
33
8
32
11
7
20
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 0.63
11 0.47
12 -0.1
13 0.09
14 -0.15
15 -0.15
16 -0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.11
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.63
6 0.44
7 0.03
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 16 21 22 26 rings
6 13 19 20 23 24 25 rings
6 4 5 6 8 9 10 rings
6 8 9 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
007DFD3C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18059590100248240921
11488393 25 18337113350016080434
11578080 2 16807565054999638229
121448 382 18128244795549221101
12553582 1 17473266474987615319
12592029 89 18408606963429242088
12788726 201 17399796498049740858
12839892 36 18337659875956045896
13681431 1 18049997796997319854
13911987 19 18116152345277150621
14863182 85 18262535795970924399
14866123 147 18266729376401355770
15209289 33 18058453265006833501
1813 80 17765438647443080043
19591789 44 18265612280623263687
20028762 73 18054799652482368567
20197701 30 18339916125466521816
20567600 347 18408046229404846599
20602899 9 18270417099577061576
20775438 99 17612550525162001453
20905425 154 18116709617294205756
21344244 181 18128548243394638926
22956985 138 18115304454224209234
23419403 2 17035060586845996760
23559900 14 17978210687309906011
3383291 50 18410855448341155578
404807 78 17247490979831150631
4280585 95 17542209178227484474
59755656 215 18334014956529972165
6287921 2 18270398261396872643
6669772 16 18412545436124796286
81228 2 17618770801172766840

> <PUBCHEM_SHAPE_MULTIPOLES>
517.22
6.99
5.01
1.66
2.1
6.77
0.4
-4.71
-0.7
-2.62
-0.81
-0.03
0.36
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1141.582

> <PUBCHEM_SHAPE_VOLUME>
278

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$