NMPC 1032-Ethyl glucoside (428040)
  -OEChem-12162302443D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.3685    0.8435   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.5840   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -2.3198   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.2831    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.7365    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    3.4461    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.3480    0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9177    0.0391   -0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0306   -1.5607   -0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9570    1.1213    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8816   -0.3789    0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3423    2.5021   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.4775    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.2151   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.5057    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    0.0690   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -1.7285   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.1643    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -0.3319    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.5400   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    2.7982    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -2.1495   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.2658    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.6078    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.5415    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.4327   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    3.1702   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.0146   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.1401   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -0.7370    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
428040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
40
190
76
199
239
172
110
236
22
112
230
149
1
235
214
86
220
197
91
99
58
163
52
226
224
217
116
17
219
130
180
177
181
55
138
114
162
154
148
124
111
53
147
196
234
202
36
174
182
73
170
24
171
121
237
151
206
139
223
125
88
178
48
210
195
221
101
41
35
211
70
205
198
80
191
97
29
203
242
144
44
71
16
153
50
231
77
141
146
228
232
241
126
21
108
39
87
193
94
215
51
66
133
184
159
74
227
128
14
127
20
209
33
165
96
140
131
233
145
61
117
129
90
10
132
12
49
46
143
113
204
63
120
59
169
183
207
3
64
47
25
43
75
30
32
201
188
69
194
19
187
60
238
173
65
192
115
136
84
150
186
28
157
98
175
102
4
109
8
229
56
54
156
216
176
79
11
240
179
62
81
34
89
200
6
155
92
164
85
119
122
222
13
100
168
45
158
68
105
118
137
31
142
9
78
107
15
123
7
106
42
23
225
134
27
104
93
37
83
167
38
161
72
103
152
166
213
160
218
82
67
26
95
208
18
135
185
57
2
212
189

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.56
22 0.4
23 0.4
24 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0006880800000005

> <PUBCHEM_MMFF94_ENERGY>
32.6744

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576145768096347
10967382 1 18410856555355397777
11471102 20 18337386050827642695
13380535 76 18338513174209613171
13380536 305 18410015463557264357
14251717 144 18410288099776227031
14648413 74 18192434284120347200
15279308 100 18193001632252473204
161256 15 18197498416009201510
16945 1 18339371862789302290
193761 8 17977949316880007018
20511035 2 17984696989954374680
20588541 1 18408606976324719198
20606313 2 18410290281413800535
20645477 70 18341325579747652223
21501502 16 18049158066392569919
21524375 3 18047181140338697325
21639500 275 18338220666026337437
2334 1 17762059143572121456
23402539 116 18342726395767660390
23402655 69 18341040827721184365
23526114 1 18267302041243148855
23559900 14 18197517293224385684
241688 4 18123195593346677730
25 1 18336265738140684149
2748010 2 18193833747890451444
3060560 45 18413101745620895687
53812653 166 18341046397602605656
63268167 104 18412830157510960219
7364860 26 18341050808513250725
81228 2 17832434093998659968

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
4.92
3.07
0.66
5.81
1.17
0
0.23
0.4
-1.77
-0.07
0.01
-0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.805

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
