54541619
  -OEChem-05132405163D

 35 34  0     0  0  0  0  0  0999 V2000
   -6.4054   -0.6008    0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    1.3951    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.5540   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.3040   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    0.2663   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -0.5163   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.5942   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.3938    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.2301   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846   -0.3737    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -0.6426    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134    0.5210    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.1713    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.1321    0.9075 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.2793   -0.8474 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.8967   -0.9989 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.0166    0.7582 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.9846    0.7108 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.8520   -1.0453 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -1.1941   -0.8693 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.1380    0.8943 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.2821   -0.9338 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -1.2129    0.8264 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7922    1.0903    0.8529 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.0031   -0.9042 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    0.9451    0.7351 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.8249   -1.0182 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2006   -0.9454    1.0456 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -1.1015   -0.7078 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -1.2461    0.9225 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.0781   -1.3121   -0.8562 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4506    1.0771   -0.8853 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.3251   -0.0793    0.1350 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.4070    1.2413    0.8809 H   1  0  0  0  0  0  0  0  0  0  0  0
   -7.2239   -0.0612    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  ISO  8  14   2  15   2  16   2  17   2  18   2  19   2  20   2  21   2
M  ISO  8  22   2  23   2  24   2  25   2  26   2  27   2  28   2  29   2
M  ISO  5  30   2  31   2  32   2  33   2  34   2
M  END
> <PUBCHEM_COMPOUND_CID>
54541619

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.06
13 0.66
2 -0.57
35 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
21

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03403D3300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.6841

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18113902680541667369
12091667 2 18343864424872974471
12714333 28 17489869341100661798
13533116 47 17676479502955719474
14123238 8 17458062659952532047
1420 363 12973886996455832608
14251764 18 18259702307177108994
14251764 46 17967532380636293963
14729087 3 18341609295874475184
15048467 5 18411981351582388792
17834076 25 18334857220959243266
20281389 69 18335136488476095376
20621476 8 18114462262597131054
20767249 213 17989205958359417448
21130983 4 18261114089055986092
22224240 67 16153706553124298906
23035841 295 9079116652815354500
23402539 116 18201714067943543583
23521765 1 18341895199004263182
33684 2 18409728460989383202
42788 4 18410856563934756869
4463277 17 18411418414935972932
8209 1 18410856568894368958

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
19.87
0.91
0.61
7.88
0.1
0
2.14
1.02
-0.53
0.01
0.08
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.802

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$