57823090
  -OEChem-04242402483D

 52 53  0     1  0  0  0  0  0999 V2000
    4.6227    2.8100    0.4750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.3827   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -2.8436    0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581    1.7292   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    2.5491    1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4965    2.0839   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.8702    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263    2.6388    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.1774    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.9555    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9367   -0.8814    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -3.4690   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -3.4716   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.4318    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.9891    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -2.0953   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -2.1975    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.0898    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -2.6472    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    1.9091    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.4413   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.4639    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    1.2645   -2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4749   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.1563   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -0.1789    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    0.6013   -3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    4.2646   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.2082    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -0.9038    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5319    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -4.0176    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -4.0226   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -4.5064   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -2.9503   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    0.4318    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.3525   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.7344    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -3.5222   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -1.9216   -2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.9633    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    2.2111   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    1.4765   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.3486   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.2705    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -0.3472   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496    0.3689   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.2484   -4.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    3.1582    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    5.1301    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    4.3487   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407    4.1850   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57823090

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
13
84
93
92
46
9
8
62
56
45
70
15
58
4
55
75
24
51
54
80
61
43
68
66
5
87
102
79
99
35
21
37
22
100
26
49
96
14
73
31
65
17
86
50
6
2
64
40
11
39
59
36
29
97
20
52
91
41
98
105
19
44
60
30
28
63
82
74
18
76
12
88
16
10
69
47
85
42
95
32
67
78
33
101
83
81
72
48
89
3
104
103
94
90
77
27
7
38
71
53
57
34
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.38
10 0.34
11 -0.14
12 0.14
13 0.28
14 -0.15
15 -0.15
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.56
20 0.66
21 -0.15
22 -0.15
23 0.28
24 0.08
25 -0.15
26 -0.15
28 0.11
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.27
40 0.15
41 0.15
44 0.15
45 0.15
49 0.5
5 -0.65
6 -0.57
7 -0.65
8 -0.65
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 20 anion
6 11 14 15 17 18 19 rings
6 16 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03724F7200000001

> <PUBCHEM_MMFF94_ENERGY>
69.8274

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18270978924270455730
10675989 125 18340775840633793696
10928967 22 8790618004501166592
11112241 14 18408599275722950381
11796584 16 11887404521039405650
12422481 6 16588292865713746982
12769317 202 18413672418046730434
13965767 371 18040712598059620638
14739800 52 17532083913344186011
14848178 96 18341902900160245674
14932701 244 18124585642591401775
15530120 55 17346590911075065949
15669420 48 17201621475610304879
1768 210 18341601676908226557
20715895 44 18412262809685192506
21388113 180 18337675320832885476
23559900 14 18266746770460372370
23569914 2 17461686612093274525
2838139 119 18262232206281517791
3459 39 16660639605983016319
345986 75 12540699210342660471
376196 1 18336835272754516434
4371632 12 18058724844252034553
44317340 157 18340209575376958875
5312510 48 18339651027327049497
550186 83 16153715297382503388
574716 61 17917988352587354183
6036956 94 17543354207597124573

> <PUBCHEM_SHAPE_MULTIPOLES>
538.99
15.27
4.85
2.23
7.1
1.27
1.72
16.8
2.33
-5.71
-0.46
2.63
0.57
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.732

> <PUBCHEM_SHAPE_VOLUME>
310.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$