110554
  -OEChem-10101915323D

 41 40  0     1  0  0  0  0  0999 V2000
   -2.5747    0.2866   -0.6522 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.7496    1.7344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.2890    0.7429 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.3205   -1.6952 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.8367   -0.3874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    0.3840    1.8775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.2020    0.8031 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.3941   -2.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.3615   -1.0404 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -2.2093   -0.1076 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.1733    1.3712 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.0090    1.2584 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.8593    1.7189 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    0.8071    0.1507 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -1.0510   -0.8325 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.8062   -1.3750 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    1.7053   -0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -0.5717   -1.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979    0.1976   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.3779    0.0215 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1932    0.9946    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.9145   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.0935    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.4354   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.9709    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.1658    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    0.4710    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.7944    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    0.1100   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091    1.1701    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -2.5786   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567   -0.1359    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    1.2080    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -2.2489    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.8879    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    1.8240   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    1.7706    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507   -2.2597   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -2.4514   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -3.6456   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.6800   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 15 29  1  0  0  0  0
 16 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110554

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.33
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.65
18 -0.65
19 -0.68
2 -0.34
20 -0.85
21 0.68
22 0.68
23 0.79
24 0.68
25 0.68
26 0.68
27 0.36
28 0.36
29 1.02
3 -0.34
30 0.28
4 -0.34
41 0.4
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 19 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0001AFDA00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7739

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14333410047331356983
10863032 1 18264201414094621116
11045977 3 17989485251250324275
11578080 2 13624972779810161614
11796584 16 18341614832556733655
12011746 2 15626223507061215081
12236239 1 18409168831172256318
12788726 201 18335985247102284041
12916748 109 12179844991732748183
13224815 77 18272935998821565858
13583140 156 17774998029621405507
14787075 74 18261393398831025122
14955137 171 17988930002030891560
15142383 8 16950561044008819981
15183329 4 18409726267131448703
15788980 27 18113902671677426267
1601671 61 18410857659156698612
16945 1 18342175566454327200
17349148 13 17530685402887996080
19141452 34 18408040711273782271
200 152 18040156231894866619
20511986 3 18187633734786216739
21033648 29 16271920472749352571
23402539 116 17603867823407388903
23557571 272 17988085487086041585
23559900 14 18341057345664374510
26918003 58 18059856160328687299
296302 2 18040716948475901800
5104073 3 18337674225990401945

> <PUBCHEM_SHAPE_MULTIPOLES>
510.12
11.86
1.88
1.49
6.57
0.47
-0.02
1.29
-0.32
1.23
-0.04
-0.56
-0.08
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.581

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$