NMPC 1583-Undecanoic acid,2-methyl-,methyl ester (560440)
  -OEChem-12162311443D

 41 40  0     1  0  0  0  0  0999 V2000
   -4.0125   -1.0296   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834   -1.0661    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.8535   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.2347    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.5912    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.4343   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.2650   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.1923    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.0050    0.3315 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2954   -0.0042   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -0.5653    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    1.7401   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217   -0.4757    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885   -0.3649   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256   -2.4256   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.9353   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.4548   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.6697    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.8397    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    0.9703    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -0.4911    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.0157   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.5061   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.9074   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    2.3466   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.2648    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.2495    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    1.3809    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    1.0660   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -0.4860   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -0.0728    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -1.6352    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    1.4452   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5228    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    2.8230   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721   -0.8731   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201   -0.7726    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    0.6984   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -2.7398   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -2.6060   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -3.0005   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
560440

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
277
22
115
193
229
12
195
5
242
6
231
66
55
259
62
107
73
135
31
214
14
93
197
210
16
228
263
161
94
238
150
120
19
279
36
75
28
30
173
169
68
20
47
199
204
37
185
175
256
9
261
114
232
186
176
42
8
226
21
196
80
245
224
202
10
215
153
33
98
32
26
2
174
237
167
71
152
103
13
58
85
24
70
269
130
143
235
60
254
172
54
63
255
283
52
79
287
181
3
108
252
51
53
67
38
247
223
139
241
97
281
72
191
257
189
23
147
182
109
166
92
249
177
82
34
48
273
87
258
122
65
260
155
39
151
104
106
40
144
83
285
27
81
170
96
119
126
77
171
230
111
217
46
209
44
275
35
246
74
211
116
184
11
162
248
86
134
203
205
244
49
50
17
225
188
251
90
101
208
25
227
213
69
57
137
84
56
157
132
102
110
206
198
43
265
61
112
267
284
118
149
95
138
264
140
274
201
194
278
200
41
89
218
113
220
45
216
4
160
7
262
129
125
148
268
136
88
271
64
180
99
234
233
212
276
179
286
240
253
100
146
121
165
141
59
76
190
156
280
133
105
250
15
222
18
187
29
236
91
168
266
192
183
221
239
128
207
282
131
123
270
154
243
78
124
164
127
159
219
158
117
163
142
272
145
178

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
15 0.28
2 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00088D3800000001

> <PUBCHEM_MMFF94_ENERGY>
6.7392

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411700993624300793
11287383 113 18202281420861123704
11315181 36 18343584040612592593
12091667 2 17894353259158342800
13288520 33 18334015003964158809
13740256 8 18272931652515291320
1420 363 17632298965324924892
14251718 22 18260832592599014792
14251732 16 18272085050522095488
15716309 27 18413109468066753170
15880784 105 18059010699952773714
17093844 174 18341326730023407872
17780758 139 17489595571342941875
17834072 33 18335704962052754676
17844677 252 18272936037656275928
18927931 339 18409452487860465215
20281389 69 11959727158183954538
21054139 6 18261107496170787226
21709351 56 18040150721230520540
220451 1 18261674779687551456
23081809 10 17967254191895205252
23402539 116 17821447945755168596
23559900 14 18272079500654456384
26918003 58 17775284949841460176
42788 4 18260268530207067072
49783359 22 18342737425169693406
559249 180 18334855000893668045
57483677 66 18409165481398530258
7062679 117 18114184142158748578
7495541 125 18272930553373182168

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
18.26
1.65
0.91
31.86
0.72
-0.12
4.66
0.61
-3.72
0.38
-0.67
0.22
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.427

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
