NMPC 291-2-tridecanone (11622)
  -OEChem-10132317313D

 40 39  0     0  0  0  0  0  0999 V2000
    5.9568   -1.3855   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.3362    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.5653   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.4368   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.2613    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.4666   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.5924    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    0.3062   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.2377    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -0.5848    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290    0.6350    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1012    0.2392    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -0.1565   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940    0.6537   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.0429   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.9346    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    1.1576   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.2706    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.0240   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.1527    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.8744    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.9553   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -1.1856   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438   -1.0505    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    1.2548    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    1.2380   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    0.8568   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036    1.0558    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -0.8569    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.9296   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455   -1.3017   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -1.1636    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    1.2731   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.2796    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205    0.9411    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1942    0.8110   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9739   -0.4158    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    1.2969    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.2581   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590   -0.0154   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11622

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
285
250
6
206
15
94
13
62
131
304
59
308
10
97
57
132
2
82
3
126
109
183
25
306
167
202
112
243
23
230
26
76
129
162
235
124
111
296
32
204
203
106
19
251
241
18
28
309
45
105
90
299
95
46
121
91
273
160
275
88
288
298
247
276
262
41
29
27
159
291
39
158
136
161
133
180
255
63
157
14
165
143
278
257
213
43
35
286
219
54
289
237
40
128
64
293
93
228
100
69
315
118
4
86
240
120
96
266
254
68
84
226
42
117
187
78
249
207
313
66
122
87
70
264
75
17
147
312
184
21
198
60
89
50
36
282
311
252
272
79
223
12
244
92
283
61
267
145
274
258
67
196
287
222
37
127
38
149
190
292
34
168
269
71
239
277
134
141
7
169
209
80
220
8
192
295
174
193
11
281
55
294
9
56
146
265
210
259
186
20
81
48
284
72
195
153
271
166
65
194
16
22
173
217
123
181
188
189
101
103
170
177
99
156
215
24
44
214
119
234
242
253
224
268
107
47
302
300
135
49
176
137
150
172
229
53
98
139
260
261
73
30
142
77
171
290
227
85
144
58
305
297
164
245
301
31
5
221
74
155
211
113
52
256
280
116
199
148
154
182
197
238
33
83
138
200
152
307
108
178
270
212
115
246
114
191
130
163
125
232
248
263
225
104
314
303
201
218
179
231
175
205
51
110
102
216
310
279
236
233
208
151
185
140

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
14 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002D6600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4965

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273218616998075377
12091667 2 18040434396174361449
13533116 47 18339073800923714786
14123256 10 16225764116564763769
1420 363 18187367627165411778
14251764 18 18060140929429340945
14251764 46 18410292518769949833
15716309 27 18202844353122875503
17834076 25 18410292514474989025
18006028 8 17918274255617721081
20281389 69 18413669110547651833
20621476 8 18040996216113586165
22224240 67 14417852561523887632
23035841 295 18335419071633255971
23402539 116 17846774118180131701
23521765 1 18341895199278537289
28498 318 18342457015376377975
33532 11 18410572864176270442
33684 2 18410573985151451146
42788 4 18410292514665016521
59755656 520 18259979405878291151
8209 1 18410575093548503588

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.22
0.9
0.61
9.97
0.1
0
0.6
-0.45
-0.66
-0.01
0.03
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.512

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
