57051796
  -OEChem-04162416303D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0216   -1.1411    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    1.9309   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -0.0770   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.1085   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.8775    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -0.6012   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -0.1746    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    0.3628   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.7114    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.5968   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    0.6109    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0059    0.2714    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.1625   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.1599   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.0478    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1455    1.2265   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.6183   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.8812   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.6187    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.6422    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.4185   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -1.0727   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -1.4056    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    0.5764   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    0.3230    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520    1.1676   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -2.6279   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    1.3239    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287   -0.5348    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.8652   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    2.0837    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    2.0094   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0483    0.6891   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3415    1.7082    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    2.2283   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  3  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57051796

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.29
13 0.09
14 -0.15
15 -0.15
16 0.14
17 0.63
2 -0.65
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.5
6 0.14
7 0.28
8 -0.29
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
4 4 5 6 8 hydrophobe
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03668A9400000001

> <PUBCHEM_MMFF94_ENERGY>
37.9214

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14129058114685348070
106641 1 8142080941008363206
11724838 91 13190346785664677683
12714333 28 18407759244180104979
12730499 353 18333735706082641603
12916748 109 16587739811401768855
13073987 5 15647604563642392101
13177829 20 13479140107511831429
13668630 136 12463566284401731509
13685833 64 10375872978601628125
13885169 127 10375880667437509683
13964095 4 16415763008022384153
14123256 10 18342739611033818425
14251752 14 16200152076028646829
14848160 23 10519980470676338263
14933364 13 18410012122753216029
15048467 5 18407758136574304357
15183329 4 17418094300498222745
15475509 35 12750966451975345190
15690457 1 8502365621575242433
15706992 2 15285654218029312732
17834072 8 16128372680023355943
17834076 25 17967250897407200383
18006028 8 11959729369923410987
18222031 100 14548736213923413187
19489759 90 12823298997087848731
20281389 69 17821442452560588253
20397935 70 12829479325460486072
20645477 70 18271527494583848574
20735858 18 12757151277611256601
21130983 4 17749111088959696453
221357 26 18202282485211517209
22224240 67 11169916108469383772
23402539 116 17749104543166117890
23402655 69 18343017808903119903
23559900 14 17203034296728446739
29717793 49 16988850479409280540
33532 11 10231762179840554253
3545911 37 18408322198760815963
4072396 5 18410281520361233018
4073 2 18187368765875681771
4340502 62 15791728594280464099
465052 167 9295294945593751280
5104073 3 14708033373326173413
5283156 175 17561084666208538262
59682541 35 13840276905126348301
59682541 52 17845948346577874998
59755656 520 17313098679086812723
6025842 7 18341613672784110878

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
19.92
1.39
0.77
30.04
0.1
0
8.16
4.05
-1.16
-0.02
-0.09
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.481

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$