59927800
  -OEChem-04182404463D

 31 30  0     1  0  0  0  0  0999 V2000
   -2.2155    0.9900   -1.0686 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1761    0.7364    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.1939    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.3645   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1225    1.3007    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.8577   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.7437    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -0.9730   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.3940    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.0440   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -2.0798   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.7478    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.0527   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.8655    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.3432    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.3717   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -2.3643    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -0.2131    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -0.6268    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -1.8102    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.7602   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.0556   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.7122   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    1.3624    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.1777    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    1.5539   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    2.1357   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    3.0588   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.5349   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -1.8108   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -3.1447   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59927800

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
66
69
37
70
54
93
84
48
73
51
87
12
53
91
85
41
78
60
23
79
45
29
43
86
88
77
2
4
97
59
33
96
47
18
26
83
72
49
95
67
55
65
62
90
32
89
50
92
13
30
76
94
3
36
17
39
11
9
22
61
14
31
74
44
80
68
46
10
42
63
82
15
6
40
21
71
19
38
27
98
28
35
7
81
34
58
5
8
57
75
24
25
56
16
52
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.91
2 -0.9
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
03926CF800000001

> <PUBCHEM_MMFF94_ENERGY>
29.921

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.299

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18262219110420220146
12423570 1 9638792497016915544
12932764 1 17894912906054767833
13380535 21 18268727158494170548
13380536 243 18338799988147015254
13380536 305 18340220595719253742
14251711 518 18187359947906467292
14614273 12 18050276261159920620
14993402 34 18339082566940941846
15219459 52 18341903952337542654
15775835 57 18263373627651892876
16945 1 18270107998938056250
20082192 1 18411411834634372014
20511035 2 17846775209075717582
20671657 1 18338812181612292716
207724 885 18340211765424976034
21040471 1 18202278087159386962
21501502 16 18270121339291159054
21524375 3 17901106644413016332
21930827 45 17846214500952617899
22802520 49 17417269726274060012
228727 97 17831294269755070046
23235685 24 18201440224965455635
23552423 10 18338513144361373342
2748010 2 18272369818979151310
3060560 45 18196085547783173967
3248919 1 18131057243050359047
353137 74 17830444338645131663
5084963 1 17917148277984384689
81228 2 18127679651021109355

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.16
2.09
1.26
1.18
0.28
0.26
-1.12
0.04
0.04
-0.66
-0.27
0
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.699

> <PUBCHEM_SHAPE_VOLUME>
148.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$