911
  -OEChem-04192418593D

 22 21  0     1  0  0  0  0  0999 V2000
   -3.1616    0.7580   -0.6104 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.9640    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -2.5387   -0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    2.2764   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    0.6183    0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.1867   -0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4632    0.3082   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    0.1549    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.6724   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.7670    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    0.4790    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.0709   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2534   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    1.3627   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -0.8959    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    0.7298    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.3314    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.2129    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.0665    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -0.5817    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419    0.7900    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -2.9281    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
181
173
65
8
45
159
123
163
156
43
151
161
17
175
84
91
177
182
105
110
90
176
166
171
131
5
184
52
46
170
185
136
53
165
157
77
25
164
160
63
162
41
169
158
89
93
121
179
62
18
44
149
133
153
16
144
140
180
39
134
145
154
42
55
124
127
167
152
40
22
103
15
96
178
168
137
120
174
59
115
60
83
139
10
147
111
74
130
143
85
148
126
49
146
101
129
88
11
138
23
109
80
73
48
36
125
172
56
141
122
58
155
107
13
183
34
50
69
28
20
24
38
118
35
37
7
68
116
119
32
100
78
14
72
114
128
87
71
104
9
67
97
92
47
99
26
19
150
102
79
108
27
12
95
57
31
29
86
186
51
30
113
70
94
135
142
54
33
3
76
112
98
106
6
117
132
81
64
82
75
61
21
66
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.57
11 0.23
17 0.37
18 0.06
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000038F00000001

> <PUBCHEM_MMFF94_ENERGY>
14.5313

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18336836402045298964
12932764 1 18337956688862337749
170605 34 18201442510167930725
201361 129 18272943695582685329
20539784 86 18411144606322872553
20645477 70 18339070489999223471
20653091 64 18195811769150610545
21524375 3 18267014145026865796
21730867 7 18408608037339864293
23552449 11 18191859037997427511
528862 383 18338783542384877234
7364860 26 18342460283646036637
81228 2 17400347344510872632
81539 233 18335700563636997997

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
5.05
2.4
1.05
6.87
0.66
0.07
-2.49
1.01
-2.68
-0.1
0.12
0.16
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.387

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$