8697
  -OEChem-04192408313D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.2508   -1.8467    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -1.3509   -1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.4476    0.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5341    0.9421   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.1182    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.3904   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    0.5523   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -0.9914   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.9829    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -0.2444    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.4742    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.9830    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.9466   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.9343   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    0.1542    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    2.4115    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967    1.4145   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.4565   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    1.6138   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.9282    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    1.7198    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.0112   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1079   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.3083    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.1363    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.7644    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
45
75
35
28
86
66
24
4
25
81
41
78
39
64
79
59
30
85
20
65
50
37
69
83
54
52
72
48
10
22
71
82
67
36
63
42
76
8
70
33
60
13
74
56
77
26
80
11
58
15
57
68
23
38
53
62
9
43
84
51
73
18
61
3
34
32
1
29
49
31
55
47
21
6
12
7
44
46
17
19
27
40
16
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000021F900000002

> <PUBCHEM_MMFF94_ENERGY>
4.9777

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15410890739030741280
12932764 1 16009019623239151928
13380535 76 18412263900237756430
14325111 11 18338800000879260841
14577589 140 18343867723144087870
14993402 34 18260261936989234253
15310529 11 14779533574517917496
20279233 1 17346602967691096060
20645464 45 18060424603265828676
20871998 184 18271533099209714535
23235685 24 18343017748863248529
23380061 50 17560788953615402944
23402539 116 17917138416956277221
23552423 10 18043532935067164572
3248919 1 18115298003572934172
366044 4 18273213058772421221
528862 383 17751071410332698251
6333449 129 18202558492747217661

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.9
1.55
0.84
5.61
0.55
0.1
-1.19
-0.6
-1.13
-0.01
-0.2
0.26
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.795

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$