52794168
  -OEChem-04192411123D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.6744   -0.6303   -0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702   -0.9370   -0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156    0.1928    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.0829    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    0.4011   -1.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.0911    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.0594   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -0.5605    0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3320   -0.6162   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.4425   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.4741    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.1939    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -0.6131    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.1498    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654   -1.9723    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.8738    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.0432    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -0.8940   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.1464    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.2542   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    0.0632   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    1.7860    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    1.0859    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   -0.2209   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    0.0637    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.6948   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    1.9841   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    2.0641    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.6808    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    3.2264    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579   -2.6073   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -1.9871    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -2.4319    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.0049    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -1.9377   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.7184    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    2.8271    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485    1.6434   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7871    0.5883   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294    0.6088   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    0.1050    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494   -0.9161   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52794168

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.18
14 -0.15
16 0.47
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.66
22 -0.15
23 -0.15
24 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
5 -0.57
6 0.03
7 0.08
8 0.34
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 5 21 anion
6 12 18 19 20 22 23 rings
6 6 7 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0325933800000006

> <PUBCHEM_MMFF94_ENERGY>
83.0134

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.664

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17346599677250365959
10319688 140 18057608668378964806
10968037 39 18407758141017062127
11315181 36 18113343011658462561
11524674 6 15338834292081008565
12166972 35 18408889551188298988
12730499 353 18412266142954665490
13533116 47 17386274407777717482
13885169 127 11455896853628653787
14123256 10 18334576836693170774
14251764 46 17703791418422326518
14856354 85 16343985840772901453
14933364 13 18412545418179782360
150020 25 18335420179291706695
15021287 119 12823288018766221411
15142383 8 12319742449368508698
15183329 4 16988848288970678266
15247644 1 15985103015708857231
15461852 350 13840277995488612778
18335252 98 18113624482456614699
21095086 128 16988841683469155071
21150785 3 17385446527124717510
21267235 1 18413393141613253152
21315759 40 16200433576247614823
21403212 168 10519990348647828193
21792961 116 17917996027704480970
221357 26 18272932718026136880
22224240 67 12612755731266102288
23035841 295 16988843886455113671
23522609 53 17274280455301228305
23559900 14 18336258059266913569
249057 3 18060137665781749334
34797466 226 17847065493473327428
3545911 37 18334857221059496090
4073 2 18114466755038510226
4258327 124 16444209654086271278
4325135 7 18412263934549801277
4463277 17 18412260636801011841
5104073 3 18340761529538473857
5283156 175 17132119026668299770
5486654 2 18335419075912671979
59755656 215 18409729547500350446
59755656 520 17603862334171049650

> <PUBCHEM_SHAPE_MULTIPOLES>
464.56
24.4
1.72
0.86
1.78
0.26
-0.12
-2.56
-5.01
-0.13
0.33
-0.26
-0.04
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.207

> <PUBCHEM_SHAPE_VOLUME>
259.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$