443198
  -OEChem-04262416453D

 26 25  0     1  0  0  0  0  0999 V2000
    3.0225    0.1724   -0.0404 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.1763    1.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.0847    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.5154   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    1.7806    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.2709    1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.7043   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.5032   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.1853   -0.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7753   -0.7471   -0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3697    1.2594   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149    0.0726    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.0481   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8120   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.3144   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.9324   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    1.1028   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.0683    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -1.0739   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -2.0786   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2820   -0.6829   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.0973    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -2.0477    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.7079    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.6078    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.3236   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.51
10 0.28
11 0.28
12 0.28
2 -0.68
22 0.4
23 0.4
24 0.4
25 0.5
26 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006C33E00000002

> <PUBCHEM_MMFF94_ENERGY>
-3.2748

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18335136518213591652
122479 349 18261680251439502197
12932764 1 17561080345228566118
14144814 61 18187078468761149422
14252887 29 11963682071022365372
14325111 11 18411136935115461110
15775835 57 18336547122991523217
18186145 218 17846504716214000090
20645464 45 18343311352874972191
20653085 51 18410860949312669945
20711983 171 18408605850858762500
21028194 46 18131351925056935678
23402539 116 18343574144654079773
23557571 272 18130796663411407645
305870 269 18261954025054476579
3248919 1 17530965786795495858

> <PUBCHEM_SHAPE_MULTIPOLES>
230.3
7.05
1.57
0.97
3.66
0.17
0.36
1.36
-0.32
-0.94
-0.2
0.23
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
424.631

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$