144891
  -OEChem-04242420463D

 35 35  0     1  0  0  0  0  0999 V2000
    2.8272    1.9696   -0.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.0150   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.0173   -0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    2.0381    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.6941   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    1.1555    0.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8189    0.2328   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.0978   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.1639   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -0.0135    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.7540   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.5075   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.5817   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -3.3579    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    2.5601    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -0.9777    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    1.5237   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.0847   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.7298    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    2.2039   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -0.6200    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.6619    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    0.3460    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -2.5298    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    2.8596   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    2.3820    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -3.7896   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -3.9485    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -3.4365    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.7544    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.9882    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    3.3384    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -0.6171    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.3327    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.9898    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
144891

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.33
11 0.1
12 -0.15
13 0.08
14 0.28
15 0.23
16 0.28
2 -0.36
20 0.15
24 0.15
25 0.36
26 0.36
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000235FB00000040

> <PUBCHEM_MMFF94_ENERGY>
55.6595

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18117295682761166113
12202030 40 14418395690461453864
12251169 10 18408881828514587450
12390115 104 17908997843792790512
13140716 1 18408880759078358298
13172582 1 18335979762043489446
13380535 21 18337963405853604484
13922767 16 18339078168620435813
14178342 30 18192142926830349520
14617773 55 18198049473040197815
14790565 3 18193290602490856820
15309172 13 18337113358853492839
15375462 189 17822563916188155610
16945 1 18337384938120104198
18186145 218 18131082514706929309
18981168 100 16342589529313522800
20510252 161 17620194673200147632
20511035 2 18042707107160606654
20671657 1 18262247706634301868
21501502 16 18337387266039812254
21524375 3 18272368629610599741
21731228 192 18412546483579825547
2334 1 18191864728839689998
23419403 2 14575118780804657902
23558518 356 18262516025725244874
23559900 14 18341900663363493062
25147074 1 18263074573758875918
2748010 2 18335700606607633838
495365 180 18265039259462513965
568465 68 18337964372157845273
57003041 12 18051136096612169200
81228 2 17973445691630766239

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
6.23
3.05
1.08
0.73
1.23
0.26
-3.06
2.23
0.25
0.26
-0.17
-0.22
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.159

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$