70485229
  -OEChem-04262412323D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.3797    2.5314    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.8074    1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    0.3767   -0.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4646   -0.6557    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.3167   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.1817   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -1.3658   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.2680   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    1.6255    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.1565    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627   -1.0732   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.2569   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    1.3109   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.6816    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.2318    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    0.6637   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.7338    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.6484   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.6529    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -0.2194   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -1.4336    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -2.3497   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633   -1.5170    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -0.1116   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839   -1.8519   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848   -1.0395   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    0.0817   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.9168   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    2.2037   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    1.6389   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -2.4371    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -1.6400    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    3.3262    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70485229

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
2 -0.57
23 0.15
27 0.15
3 0.2
31 0.15
32 0.15
33 0.5
6 -0.14
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 9 anion
4 3 4 5 7 hydrophobe
6 6 8 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043384ED00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5461

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18191279663979063284
11806522 49 18334011688233666450
13538477 17 18195812868683545128
14115302 16 18261113019023761855
14252887 29 17489875959228923455
15375462 189 18410022043668870723
15477762 27 17967249793326708126
15501101 241 15051740784802882166
15848700 24 17989483035305519383
16752209 62 18340488863787801111
16945 1 18115042878004287250
17844478 74 15984823684158105370
18186145 218 14996285820913587391
18222031 100 17561079233185509967
200 152 18260830384173688111
20361792 2 18130781291733965647
20369508 70 18271798090571421839
20645477 70 18040434408363710687
20671657 53 17894908486481075686
20711985 327 17632577180025890531
20820808 20 17897450720478195013
21296965 67 18343861121752902073
22112679 90 18198085627858650009
228727 97 18266762292618872396
23402539 116 18341611482023144694
23402655 69 17676203576528375439
23419403 2 17975935943813028860
23557571 272 17775292629664744584
23598291 2 18043260054177348270
2748010 2 17172964925936311358
31174 14 16487247760232991642
4990 188 15719388447661777515
6992083 37 17829901927652633088
7164475 11 18264208023848823285
77492 1 18262249798161522664
81228 2 17916043277657573073

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.25
2.05
1.32
8.66
0.83
-0.01
-4.54
2.3
-0.09
-0.51
-0.57
0.61
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.179

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$