6446027
  -OEChem-04192423223D

 51 50  0     0  0  0  0  0  0999 V2000
    6.5277   -0.4314    0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.7091    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    3.0462   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.4939   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.7142   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.6916   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -3.5444   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -1.4143    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -3.1477    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -1.5971   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    3.3550   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    3.3035   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    1.9671   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    4.6956   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -2.9190    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.3212    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.0005   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    4.6532   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010   -1.7123    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    0.7279    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.4710    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.2528    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.6294   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -3.9891   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -4.5653   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -3.5141    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -2.9800   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -4.4824   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.7855   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.1312    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -0.5899   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.2870    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -3.9617    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -1.8738   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -2.3821    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    4.0349    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    3.7683   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    2.8747    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    2.6415   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    1.5611    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.3078   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    5.3648    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    5.1196   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -3.7884    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    4.2654    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    5.6587   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    4.0152   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -1.6519    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    0.8274   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.5307    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    0.4066    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6446027

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
127
59
96
100
23
184
71
18
67
136
6
20
172
4
198
65
191
206
171
104
80
60
8
79
146
119
158
133
40
14
111
113
54
175
106
53
188
108
123
39
68
35
69
115
138
194
207
27
50
85
88
190
183
28
84
195
157
10
32
36
86
109
12
216
103
11
153
156
186
43
174
131
132
24
124
72
144
205
41
77
116
129
82
81
203
130
52
74
21
30
83
185
160
200
25
121
120
189
145
3
55
214
78
169
2
15
114
126
49
5
62
31
64
73
9
179
213
90
37
66
181
173
89
140
34
180
182
48
63
61
137
70
193
128
13
105
117
101
87
154
47
197
99
118
199
163
125
168
75
167
164
178
33
26
95
162
110
22
209
165
98
93
215
212
134
192
44
51
170
147
17
7
57
139
122
16
177
176
142
202
45
56
19
201
94
92
152
135
38
58
151
112
150
187
211
76
29
102
143
107
166
148
42
155
161
210
91
159
196
149
141
204
97
217
208

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.06
13 0.06
15 -0.29
16 0.66
17 0.49
19 -0.15
2 -0.57
20 -0.14
21 -0.15
3 -0.57
44 0.15
48 0.15
49 0.15
50 0.15
51 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 2 16 anion
4 11 12 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00625BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
12.1562

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17770243578182255046
12038231 1 17040920863372631823
13561361 72 18339348747882087584
14647877 51 18266742578835229744
15322535 138 17327732899626336684
15326923 133 18057609974438788664
15721738 15 17036666878576417668
17627616 140 17760366990887158516
21344244 246 17763732592751457103
21734292 116 18194402186775478443
3246872 21 17187564387005472228
325973 47 18411138051965551332
373842 8 18194394722486295576
474144 1 17823440333765089222
57091435 65 17832433363970367831
6433294 58 18122912185524375044
9543594 6 18124314063187334608

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
11.09
7.91
0.73
12.16
6.85
-0.01
-3.2
1.71
-0.49
-0.95
-0.12
-0.29
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.672

> <PUBCHEM_SHAPE_VOLUME>
255.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$