NMPC 954-Decyl chloride (13848)
  -OEChem-12012313113D

 32 31  0     0  0  0  0  0  0999 V2000
    6.5061   -0.5130    0.0225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.4713   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -0.3906   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.3460   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.4764   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.5163   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.3861   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.3504   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.4323    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.5105    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3670   -0.4208    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    1.1020    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    1.1491   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.0233   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.0592    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.0119    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.9888   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    1.1289   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    1.1254    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.1687   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.1656    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -1.0272   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -1.0537    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.9846   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -1.0186    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.0834    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474    1.0880   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    1.1718   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.1229    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3804   -1.0617    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -1.0598   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    0.2152    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13848

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
10 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 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>
1

> <PUBCHEM_CONFORMER_ID>
0000361800000001

> <PUBCHEM_MMFF94_ENERGY>
-3.3258

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18040154016176966933
12714333 28 10303813181097771270
13533116 47 18337667517357448106
14123238 8 18410575084668379661
1420 363 18410015437566031410
14251764 46 18410854360616572994
17834072 33 18343020033701272221
17834076 25 18410575088958052706
187816 3 15574433215047716837
20621476 8 18339928112825947885
20645477 70 18200315408071471022
20719005 15 18410573985151477133
20767249 213 18408604781543722356
21130983 4 11455886979730968482
23402539 116 18059850675497285861
23521765 1 18341895190345678854
366044 4 18407760343876726003
42788 4 18410855464433802021
8209 1 18410573989446424964

> <PUBCHEM_SHAPE_MULTIPOLES>
228.24
17.16
0.82
0.62
0.74
0.01
0
-1.9
0.32
0.1
0
0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.509

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
