61481355
  -OEChem-04162403413D

 35 34  0     1  0  0  0  0  0999 V2000
    2.2198    2.1011    0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.9317   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.1178    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.2902    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.5208   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.0082    0.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4700   -0.8735    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.7899    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.5662    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -0.0652   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.1376    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -1.2537   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    1.4301    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    1.3526    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.2181    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.4607   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.5739    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0037    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -0.2905    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    1.8316    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.4865    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.7569    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.8661    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.6728    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -2.2854   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.2604   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    0.9224   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.8127   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.8022    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.8823    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -2.6988    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.9415   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.7542   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -0.3687   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895    3.0293    0.6886 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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61481355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
92
101
39
43
108
93
90
105
102
29
83
86
103
104
80
52
112
95
81
89
96
51
100
47
88
72
13
79
15
49
110
54
56
91
27
94
31
64
68
6
84
55
63
76
111
98
38
65
53
35
77
109
42
61
14
57
11
40
25
30
74
71
41
59
97
106
44
24
34
22
99
70
4
66
85
20
9
60
73
18
46
8
16
21
75
78
36
107
19
7
33
82
69
26
32
28
48
10
67
58
17
23
5
50
45
87
3
37
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.66
2 -0.57
35 0.5
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 13 anion
3 7 11 12 hydrophobe
4 3 8 9 10 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
03AA218B00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3683

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18189616042645328650
10922523 26 17845939511576724341
12932764 1 17676202468542584507
13296908 3 18260831527146464595
16945 1 18340202973426428651
17041 49 18340206276124248385
17041 50 18341622455627467789
18186145 218 18334576837220717483
19973954 147 18334295400745933013
20279233 1 17968083248973299223
20339313 130 18270974461297781328
20361792 2 18339359639418080942
20559304 39 17847066588025076833
20645477 70 18271803549364222015
20653091 64 18411707590588312738
20711985 327 18199739272267432530
20711985 344 17693674618814729014
20871998 22 18127412250794392578
21524375 3 17835517498571397816
2255824 54 18334866038416455598
23419403 2 17408470205915708968
23552423 10 18335424616235594491
23557571 272 17313372487714990149
23598291 2 18201721747513886901
2748010 2 18262802985591184523
3248919 1 18201430402771024907
58051976 378 18049442835804583295
6049 1 17894346675068261269
7364860 26 18131073770316772160
74978 22 18410012126510314627
8030462 33 18201719612968076317
81228 2 17766002692670775112
81539 233 18264201586167846884
9939556 21 18411983563838614979

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.97
2.05
1.22
3.66
0.43
0.43
-1.33
-0.23
-1.62
-0.31
-0.11
-0.1
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.847

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$