56848782
  -OEChem-04232402393D

 54 53  0     1  0  0  0  0  0999 V2000
   -6.3026    0.2445   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -1.4628    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.9625   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.8711   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.7191    0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8876   -0.4726    0.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5713    1.7856   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.3798    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.1296    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    2.8844   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.9630    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    3.1184   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.7565    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -1.2457    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.7295    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -0.3397   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.8590   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.8563   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.6967    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -2.2329    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -2.5008    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -2.0033   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -2.7240   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -2.6090   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196    1.1496    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -0.1307    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.3964   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    2.5922   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    2.7328    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    1.6612    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    3.2356    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.5259   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.8559   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    2.4578   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    1.0159    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    2.4232    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    3.8121   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    3.5786    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7459    1.0091   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -2.1696    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    2.4986    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.8561    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.6721    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -0.3467   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.1365   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -2.2288   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -2.0496    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -2.7300    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.1645    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -3.4727    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.6208    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -3.1960   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -2.9918   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.1583   -0.7125 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>
56848782

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <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>
0363718E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.9713

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18342182180714610096
10864689 126 17041487111618804877
11186622 174 18336255787033833639
11578080 2 12822470991353343171
12422481 6 18334852801258684092
12467345 10 18412262835091103232
12717326 135 16010972218656767469
12925494 130 18339360743763110145
13075007 39 17823150079759375426
13402501 40 18335981987052735598
14020679 6 17822013167788806466
14251764 38 18411143502637759305
15256400 18 18411418418745851444
15420108 30 18200867495720324046
15475509 84 17756132402875123114
16760501 71 18411139160130579635
20429552 37 18408885122427442902
20721686 56 18408319986894934611
21585483 110 18410845543080532037
338550 245 18335704983248152844
373842 8 18409732871963117881
4144715 1 18262249832643438275
5104073 3 18337406976330484483
9995097 60 18408318887124850517

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14.78
4.2
1.13
12.1
0.68
0.01
1.34
-4.36
-3.15
0.41
0.06
0.04
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.48

> <PUBCHEM_SHAPE_VOLUME>
284.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$