NMPC 227-2-Dodecanone (22556)
  -OEChem-10132317113D

 37 36  0     0  0  0  0  0  0999 V2000
   -5.3298    1.3875    0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.5445   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.3598   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.2760   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -0.4571    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -0.5794   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.3969    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    0.2480   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -0.4253    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.6284   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146    0.4619   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.1592    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.6545    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.2568   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.1298    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.0878    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    0.9274   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.8581   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.9983    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.0188    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -1.1976   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -1.1957    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.2698   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.1097    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.9905   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    0.8749   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.9325    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -0.9811    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.1618   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -1.2771    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -1.2624   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    1.1939    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139    1.0038   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -0.1441    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156   -1.2874   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.0124    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -1.2698    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22556

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
266
686
67
28
279
325
385
292
33
264
2
39
79
211
678
44
271
331
120
709
50
7
8
662
192
167
329
12
692
718
147
46
696
259
240
77
132
151
554
189
304
45
468
615
524
58
9
550
714
26
404
97
350
101
143
251
16
252
720
104
209
514
13
459
188
6
398
541
429
445
659
208
84
3
497
294
588
24
4
214
406
66
438
233
552
366
155
703
238
114
492
700
29
56
139
655
228
128
219
674
464
283
416
138
458
326
180
135
602
53
146
481
51
368
38
600
453
61
622
393
153
133
518
693
666
450

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
12 0.45
13 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000581C00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5659

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18410573994126488151
11315181 36 18113339730635725337
12091667 2 18343582949954279583
13533116 47 17313093117583413530
14123238 8 17240482503013210711
14251718 22 18341895186161513907
14251764 18 18260265256961842250
14251764 46 17966969430677604411
17834076 25 18335420170775534022
20281389 69 18408038515960243384
20621476 8 18114180791925950206
20767249 213 18060700606696699864
21130983 4 18186241745256213412
22224240 67 16298103211839739082
23402539 116 18131063848815536173
23521765 1 18341895199262726030
33684 2 18407758136147140362
3545911 37 18131350812618233910
42788 4 18410855464423129093
4463277 17 18410855464977283372
8209 1 18410855468718102894

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
20.58
0.91
0.61
8.45
0.1
0
1.19
0.6
-0.61
0.01
0.04
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.144

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
