25237401
  -OEChem-04262417023D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.9085    1.9654   -0.4652 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.5204    0.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    2.6452   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.6365   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.8230   -1.2543 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4791   -1.8061   -2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    0.3446   -0.6531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.1061    0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -2.2878   -1.3056 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5130    1.5054    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.7874   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.3532    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.6355   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    1.5162    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.7765   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.6573    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -0.1087    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.6775    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -1.0947    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -2.2897    1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -2.2290   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -2.6479    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593    1.9027   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    1.8150    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    1.6238   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    1.4109    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    1.8681   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.6541    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -0.1794    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.5868   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.6775    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    0.0346   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.4841    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -2.4575    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -3.1481    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
25237401

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.14
11 -0.01
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 0.05
19 0.47
2 -0.65
20 -0.15
21 0.22
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
32 0.42
33 0.06
34 0.15
35 0.15
4 -0.28
5 -0.52
6 -0.52
7 -0.58
8 -0.43
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 acceptor
5 4 18 20 21 22 rings
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0181179900000001

> <PUBCHEM_MMFF94_ENERGY>
36.3414

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18337676429245216704
10759866 29 17752215130618176908
11321824 6 17404591459547075287
11578080 2 17099164317841566471
12422481 6 18337971003518779121
14251711 518 16176804315463078823
14251745 187 18338229358623283024
16752209 62 18043787957440590889
16945 1 17970051447532813793
17492 54 17469054262957619741
19777482 4 16834580468032319815
20691752 17 17895493427262846065
20905425 154 18411702062723075751
23419403 2 18055094089274187222
23559900 14 18193267714715839400
2748010 2 18263651662639068917
34934 24 17467071181989226173
4340502 62 18269565936107610137
465052 167 17390522040677160427
469060 322 15519920614164722990
5845 1 15251792269869729364
59755656 215 18412821370387726285
81228 2 17761463160972882081
90525 40 18187355554097148137

> <PUBCHEM_SHAPE_MULTIPOLES>
412.31
5.22
3.92
1.74
3.65
0.79
0.51
-0.76
-1.7
-1.23
0.82
0.08
0.58
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.179

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$