71315521
  -OEChem-04232418313D

 30 30  0     1  0  0  0  0  0999 V2000
    4.1554   -0.6543   -0.8289 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.8721   -0.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.8777    1.2951 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.4574   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    2.5663    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.9301    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.4180   -2.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -1.4451   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.6124    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.1407   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.3535    0.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1159    1.1155   -0.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7296    0.2028    1.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6495   -0.1843    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1521    0.6869   -1.4464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4795   -1.4280    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.4790    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.7261    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    2.0508   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    1.4952    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.4898    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    0.6495   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.5069   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -1.4080    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -2.3465    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.8412   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    2.7238    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -0.6620    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.5528   -3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -2.2420   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71315521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
69
43
51
61
44
55
27
39
54
58
26
47
52
67
11
30
57
31
41
37
65
45
59
17
71
12
40
60
48
73
18
20
72
21
64
14
63
16
19
42
66
33
5
6
50
2
25
8
53
68
10
4
35
15
29
36
56
32
7
3
9
49
28
62
34
70
23
46
22
13
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.73
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.57
18 1.08
2 -0.34
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.34
30 0.4
4 -0.56
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
6 4 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0440304100000001

> <PUBCHEM_MMFF94_ENERGY>
31.1715

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18261949751893884821
11132069 177 13901912228264894905
11769659 78 18335700576511090379
12251169 10 16487254404209502416
13024252 1 12252197255087614025
13549 16 16805598196676076179
13764800 53 13758070835421384970
14178342 30 18196362624961455738
16945 1 18056493750486427113
200 152 18410570695259405866
20653085 51 9367352530582827977
20671657 53 17458345277422172831
20871999 31 16588019104545798991
21296965 67 18342455980358006777
23382010 3 12324524311178621157
23402539 116 16515673425481546014
23419403 2 18192121971611351853
23557571 272 16878489228959862660
23559900 14 18409726300478798512
27216 239 11454730289092953894
2748010 2 15142387955355420277
3286 77 18408600366433295738
394222 165 16697248107585933089
4072396 5 16845583015394506423
465052 167 17559964393004311279
81228 2 16298379137086226989
90316 7 17846510209714815433

> <PUBCHEM_SHAPE_MULTIPOLES>
308.41
6.48
1.78
1.59
2.02
0.4
-0.62
-3.92
0.15
-0.3
0.4
-0.46
0.24
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.069

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$