56616867
  -OEChem-04172423483D

 23 22  0     1  0  0  0  0  0999 V2000
    2.3870   -1.1108   -0.3216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    1.8910    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    0.7795   -1.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.6147   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -0.7098    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.4932    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932   -0.8922   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.7602   -0.0771 C   2  0  0  0  0  0  0  0  0  0  0  0
    2.8390    0.6249   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.7651    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1436    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.5914    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.4152    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -0.0524   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.7928   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -2.4854    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -1.5161   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.1956   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.0353    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    0.2270    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    0.3924   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    1.8205    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    2.6970    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  ISO  1   8  14
M  END
> <PUBCHEM_COMPOUND_CID>
56616867

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
108
113
70
103
120
59
20
98
46
116
45
69
96
99
101
127
36
19
86
15
126
102
17
28
109
87
8
65
118
100
124
22
38
117
24
97
106
107
74
3
125
34
6
16
72
9
25
81
110
60
73
82
43
122
61
50
29
121
71
119
23
49
84
93
47
7
91
12
115
79
92
55
56
11
123
35
27
33
88
41
90
10
13
57
111
5
21
18
114
52
54
105
62
44
94
32
37
112
80
75
78
26
2
58
68
77
64
42
66
53
30
89
48
95
85
39
1
51
31
83
40
67
63
76
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
16 0.36
17 0.36
2 -0.65
23 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion
4 1 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
035FE7A300000004

> <PUBCHEM_MMFF94_ENERGY>
7.728

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18341616954138273790
12162725 195 18341047411446995890
12897270 3 18201718453052469862
12932764 1 18262253131067168082
14325111 11 18411140238494041674
14390081 3 18410015403459409706
14577589 140 9439413423081552464
15310529 11 18060138712904618646
15775835 57 17603580799048296472
17834069 15 17749102258559592326
19973954 147 18339652156860938088
20653085 51 17984714311304310971
20871999 31 18200009838486109047
23402539 116 18188202238322645383
23557571 272 18270693059388470222
305870 269 17822004273117030546
3248919 1 17988924410236790250
6333449 129 18410856572540626174

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
5.98
1.61
0.89
5.63
0.16
-0.04
1.75
-0.38
-0.54
0.04
-0.34
0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.475

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$