56848781
  -OEChem-04242418133D

 54 53  0     1  0  0  0  0  0999 V2000
   -5.6581    1.4469   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -1.8493    0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -2.4034    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.1047    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    0.1866   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6381   -0.6020   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9609   -0.5717   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2541    0.2071   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    0.1579    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -2.7612    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.7500   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -3.2314    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -1.3113   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.4854    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.2143   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.7098   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -2.1216    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1980    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    2.1032   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.2572   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.7549   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    1.5550    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    2.5927    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    2.2662    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    0.3756    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -0.8242   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244   -0.7712   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -1.5389   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7060    0.4791   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    1.1211   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9748   -0.4044   -1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.4287    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -3.6389   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -2.3147    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.9008   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -2.2252   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -3.9764    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -3.7097   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287    2.0243   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -1.6710    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -1.9368   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.2063   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.0148   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.7604    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    0.3383    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.4636    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    2.6146   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.7090   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.1774   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    3.7717   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    1.2754   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    3.1266    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.5483    2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.6977    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 39  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3 17  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56848781

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
11 0.14
12 0.06
13 -0.29
14 -0.15
15 -0.29
16 0.28
17 0.66
18 -0.15
19 -0.29
2 -0.68
20 0.28
21 -0.29
22 -0.15
23 -0.29
24 -0.15
3 -0.65
32 0.15
39 0.4
4 -0.57
40 0.4
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
5 0.28
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
6 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 3 4 17 anion
4 10 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0363718D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1465

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10448021 39 18341611460701347398
10693767 8 18130785655041138246
11204353 107 18337115682363417267
11973864 48 18041001804789970963
12661589 4 16270502244557198159
12838862 33 18410288156191453232
12838863 1 18338230463364152370
13533116 47 18131637802750080328
14681490 219 18412265008439954817
14931854 50 18338537269862088436
15119646 104 18202009811065680225
15183329 4 18260265244167078825
17492 54 18115041740212448266
19026451 147 18264483993321487106
20028762 73 18201164252739241462
21279426 13 18337962293140719402
21304303 94 18413107294781627122
21315764 119 18333450967463523021
23559900 14 18335136527531565441
25147074 1 18059303067747678273
27425 322 16662054857873974780
437795 51 18336267920395728407
484989 97 18192450747469101266
5283384 97 18343304755958095380
5951187 136 14346089611349527158
59682541 52 18409438177530692301
59755656 215 18334011696443909885
6669772 16 17843675806351734512

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
18.66
3.69
1.38
34.8
0.75
-0.06
1.37
-11.16
-5.88
0.65
-0.07
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.151

> <PUBCHEM_SHAPE_VOLUME>
284.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$