44448710
  -OEChem-04242422493D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.9120    2.5384   -0.8280 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.2027    1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.9836   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -1.4179    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.8969   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.9748    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.3283   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -0.1694    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.7855   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.8450    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    1.8045    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -2.2072    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -0.6147    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -0.1205   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -1.7161   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -2.3726    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.7952   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.0469   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -1.1042   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -0.8755   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    0.9957    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.3193   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.6555    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  3  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44448710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
77
195
36
184
34
118
139
64
12
183
200
17
196
58
188
191
18
145
63
37
126
175
25
31
108
7
44
178
29
186
160
170
114
123
192
179
99
89
181
168
56
146
137
14
74
72
117
148
97
154
60
83
61
194
84
140
187
76
69
177
120
62
193
127
189
144
96
92
180
172
182
156
48
129
38
87
173
23
119
147
151
88
115
70
198
35
1
94
185
43
174
65
82
6
153
165
102
9
68
141
79
197
67
90
11
47
201
150
162
163
32
157
124
98
85
171
149
46
176
167
54
158
106
136
75
110
169
190
21
161
143
159
27
166
113
3
155
100
101
24
125
10
26
142
95
73
81
86
128
164
91
199
50
51
112
49
131
122
39
42
66
57
138
135
109
16
80
33
52
78
93
13
8
45
40
152
41
103
132
30
22
59
104
71
107
121
111
105
28
116
130
5
53
20
55
15
134
4
19
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.19
10 -0.2
11 -0.18
2 -0.57
20 0.37
23 0.18
3 -0.73
6 0.3
7 0.2
8 0.57
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 donor
4 4 5 7 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
02A63BC600000002

> <PUBCHEM_MMFF94_ENERGY>
4.6248

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 11383839268127718129
11615756 56 18410003321563815116
12932764 1 18410865355975911718
13618510 140 18409444765430528916
13764800 53 17968106287151540153
15775835 57 18411984645700816644
17802600 8 18411976927818717588
18186145 218 18059584567955933398
20304884 271 17904761085945395021
20767249 271 18409162212596199652
21524375 3 18410293566826931367
23590187 152 18338221769453520200
23590187 86 18411128117685447404
25610 171 17895206510056221065
2803657 2 16901025592260860416
305870 269 18260258617032359402
3524813 1 18411133602326944980
59345606 82 18339074891539413396
8050 44 18201150061486429912
81228 2 17977964697090160378

> <PUBCHEM_SHAPE_MULTIPOLES>
227.46
5.58
2.61
1.13
1.16
1.01
0.17
2.8
0.07
-0.51
-0.05
-0.01
0.13
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.683

> <PUBCHEM_SHAPE_VOLUME>
149.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
