NMPC 347-3-Deoxyhexitol (560035)
  -OEChem-10152314413D

 25 24  0     1  0  0  0  0  0999 V2000
    0.5311    0.2883    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.3739   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.2451   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.5657   -0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.5338   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -0.1855    0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7686    0.5884   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -0.0162   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1360    0.4836    0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8518   -0.7406    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.9376    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.2516    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.6571   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.2625   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.3830   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.9408    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.8128    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.3334    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -0.9217    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.5705    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.2313    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    1.7644   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    2.1633   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.3907   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -0.9503   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
560035

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
11 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00088BA300000001

> <PUBCHEM_MMFF94_ENERGY>
21.0265

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15051726482857172608
11062470 55 18059855017825253368
11769659 78 18412821382914120142
12897270 3 17749105621112933139
12932741 1 17846201285596594041
12932764 1 18409455794726852601
14128692 85 18413392055165673842
14325111 11 18334016103111783244
15310529 11 18270684280469938397
15775835 57 17313387777276356625
20201158 50 17917713457041897423
20279233 1 16774080656905047695
20281407 28 18060136526945541506
20711985 327 14908177551733066248
21061003 4 16559033787430125130
21119208 17 18334295336036327285
21293036 1 15285646516250999914
22485316 2 18410290273077287838
23402539 116 17385722470389246878
23552423 10 18260828215404925875
29004967 10 16415484843584503594
3248919 1 17418102004888979221
528716 315 17967820461225421515
8030462 33 16877930638318709305
93112 12 18408039602386230061
9939556 21 18408043996079842445

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
5.88
1.25
0.96
1.86
0.02
0.27
-1.16
-1.09
-0.63
-0.22
-0.04
-0.06
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.105

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
