57164383
  -OEChem-04162408143D

 36 36  0     0  0  0  0  0  0999 V2000
   -5.8809    0.1309    0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    2.2703    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5369   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213   -1.9295    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    0.1531    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106   -1.8018    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    0.0114   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    0.5852    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.0755   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097   -0.4924    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.6497   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -0.7001   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    1.6007   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -0.1476   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.0987   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    1.2020   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -0.7103    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.2572    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2239    0.0815    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.6002    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.5338   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.6804    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    1.2974   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.1728    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -1.1868    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.0490   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.4750   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    2.6583   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -2.1514   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    1.9759   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    1.0405   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.6827    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    0.6309    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800   -0.5992    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3256    0.7681   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -0.3827    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57164383

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.28
11 0.09
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.66
18 0.34
19 0.06
2 -0.57
20 0.66
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
36 0.5
4 -0.57
5 -0.65
6 -0.57
7 0.06
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 20 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0368425F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9142

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 14562798924935615112
106641 1 17489866063666101234
10670039 82 14273726344757928111
11719270 70 18412826876124875750
12838862 33 18342161264223988847
13177829 20 16487252196733546787
13533116 47 17458335308861237986
13685833 64 18410575080373399364
13862211 1 18408888433857725598
13885169 127 18334293129135741853
14251764 18 18343022206996830965
14251764 46 16805323296993498442
14849402 71 17489019491627563728
15048467 5 10735876170815881986
15183329 4 13334732423119626077
15690457 1 18409163320355071979
15706992 2 15769772516333406546
15716309 27 18272368676686454295
15840311 113 12319447810443838210
17834072 8 11530483328631333932
18006028 8 18344145891270579353
18335252 114 8862941658730421810
20281389 69 11887676156583261202
20621476 66 10087633810504317882
20735858 18 18202561774555873438
21130935 74 18200596891363822402
21150785 3 13117999998213999849
21267235 1 18341054034676917694
21792934 111 18272081704410756481
22224240 67 16559028294414951567
23035841 295 18333733528945256619
23402539 116 18260264122953521188
23559900 14 18042689579974441841
28498 318 18260264132002021239
293599 30 9943804482714572348
3004659 81 18040434412673943601
33532 11 18261390018950758682
34797466 226 16845577535180143820
4340502 62 15410897349454681596
465052 167 18342182188961646919
5104073 3 17844534301145867378
5283156 175 18113901541895253453
5758199 1 11743842465206755653
59682541 35 18201996660107636546
59682541 52 14057001603459207378
59755656 215 16153705401588020362
59755656 520 17240480351567710923

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
22.15
1.56
0.7
16.54
0.18
-0.02
-9.31
-4.93
-0.05
0.01
-0.47
-0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.407

> <PUBCHEM_SHAPE_VOLUME>
217

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$