13709
  -OEChem-05062405293D

 27 27  0     0  0  0  0  0  0999 V2000
   -1.0813    0.0237   -0.9194 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.3980   -0.3556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    0.3719   -1.5953 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    0.2685   -0.2544 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    1.5500    0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -0.9002    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    1.1830   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.7775   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -0.4501    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.6539    0.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -0.2679    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.6706   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.2954   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.8612    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -2.2588    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    2.5154    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -1.1723    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    0.5742    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.8729   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    3.5050    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    3.2454   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -2.4927   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -2.4683    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -2.8881    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404    3.1712   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.6176    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    2.8419   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13709

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
56
17
6
49
19
30
55
29
47
44
23
25
40
16
45
9
3
24
26
53
18
32
15
42
13
57
37
41
31
36
39
10
46
60
52
14
5
38
28
7
11
35
2
34
48
27
51
20
54
58
8
12
50
33
43
59
4
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.48
10 -0.51
11 0.53
12 0.77
13 0.74
14 0.28
15 0.28
16 0.28
2 -0.28
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 -0.43
8 -0.57
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 2 9 10 12 13 rings

> <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>
0000358D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7259

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272079531056460585
10608611 8 18409731729237916968
11132069 177 17748825228394102397
12932764 1 17313948498231578131
14289901 80 18411700997481424875
14415576 193 18411704257772870596
15375358 24 18041270011441027279
15442244 35 17980199682195617098
17834072 33 18341604915461053071
17834074 16 18410295783077379359
18186145 218 18041564645944227538
201361 129 18340770338743243812
20279233 1 17748824077601485623
20645477 56 17968375655021645101
20645477 70 18272082760434407454
21709351 56 18270115704457376380
221490 88 18411429384203572570
23402539 116 17240757398152940510
23402655 69 18413387631391589710
23532345 1 18410006615729442965
23557571 272 18113901610625468087
23559900 14 18337384951005265810
5104073 3 18334859415455482354
58051976 378 18413668028299970918
633830 44 18202014204437169230
9709674 26 18270121189020350087

> <PUBCHEM_SHAPE_MULTIPOLES>
311.23
9.57
2.88
0.99
0.13
0.51
0.24
2.58
1.35
-0.35
-0.49
1.12
0.02
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.316

> <PUBCHEM_SHAPE_VOLUME>
205.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$