22595547
  -OEChem-05132412023D

 28 27  0     1  0  0  0  0  0999 V2000
   -1.6368   -1.2599   -1.2913 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.7682    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    0.7010   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.2623    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.4148    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8025    0.0474   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.4250   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.4609    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.9587    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.0123   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.2124    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.7330   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.6443   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -1.2896   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.2360    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.5072    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    0.0049   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    2.4402    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.3791   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.6088    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    2.2263   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    1.6469   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.9464    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -1.9741   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   -0.7341   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.2575    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    1.2364    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    2.0066    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22595547

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.91
2 -0.9
5 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 10 anion
3 6 8 9 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0158C7DB00000003

> <PUBCHEM_MMFF94_ENERGY>
13.6035

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18412549782072536873
12716758 59 18409725153674700464
12932764 1 17916872451348610648
13024252 1 12468353553285402527
13380535 76 18340487759780843455
14325111 11 18410575110955265048
14577589 140 18343585118417047998
15775835 57 18408046199762003596
18511873 20 18341329977250564728
20279233 1 17131833149355340190
20645464 45 18342182124352462349
20871998 184 18271534194684889831
21501502 16 18341045315408276236
21524375 3 18196934375213513577
23402539 116 17916574337516121341
23532345 11 18261390104517223584
23552423 10 18187928421435562636
3248919 1 18187355588862652476
366044 4 18200592493464445581
528862 383 17678734519072259011
58051976 100 18412826876214176398
6333449 129 18342454850591716717
69090 78 18343015562946187741
9939556 21 18411698781684442812

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.27
1.71
0.83
3.34
0.17
0.09
-1.06
-0.48
-0.58
-0.08
-0.28
0.22
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.67

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$