NMPC 981-Dodecanal (8194)
  -OEChem-12012313193D

 37 36  0     0  0  0  0  0  0999 V2000
   -6.4587    1.2395   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474    0.2876    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.5893    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.4590    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.2117    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.4732    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.7136    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -0.2739   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0884   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    0.6552   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.7998   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.1326   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4440    0.0125   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.8944    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.9932   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.2678    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.2184   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -1.0860   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.1365    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.8362    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.8871   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.1464   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    1.1044    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.3529   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -1.3742    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8943   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -0.9586    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    0.7430   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.7473    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    1.2765    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073    1.3318   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -1.4162   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -1.4644    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -0.7421   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.7962    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    0.5492   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3811   -0.5683    0.0187 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 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 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8194

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
817
313
2
252
405
42
531
835
91
241
95
815
83
651
709
24
753
21
155
399
470
75
227
12
473
8
88
62
515
759
48
15
784
22
696
633
185
610
194
199
548
183
76
461
100
348
769
47
257
125
113
785
170
789
135
3
409
569
212
186
178
143
177
119
832
435
23
795
628
104
63
369
467
167
798
638
217
652
353
121
431
601
797
140
793
269
563
55
30
546
650
750
809
287
776
191
52
598
118
335
640
751
700
471
284
28
597
521
500
781
717
133
261
683
180
820
516
596
303
625
79
19
542
801
328
679
451
822
555
508
454
804
346

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
37 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 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>
2

> <PUBCHEM_CONFORMER_ID>
0000200200000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1337

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18273215305230149607
11315181 36 17417816174952626307
12091667 2 18413389852427862107
12714333 28 18341895194677647402
13533116 47 17095510770052606656
13964095 4 18343302561108396669
14123256 10 15554731070568650303
1420 363 12324241650506126265
14251764 18 18113051636339049106
14251764 46 18410855464428436342
14729087 3 18412259524009064081
15048467 5 18408322181391055677
17834076 25 18410012143310167686
18006028 8 15554447396647799368
20281389 69 18040431097144080380
20621476 8 18187082823662860942
21130983 4 17530969098705768332
220451 1 16877938356216860538
22224240 67 13984662581415026048
23402539 116 18272928345632949791
23521765 1 18342176674260516194
28498 318 18272935986717593878
33684 2 18413669110921795215
42788 4 18410855473013063683
4463277 17 18410573993757489336
57583515 80 18410294718072832451
59567204 34 18059296457888475001
59755656 520 17748821946971211634
8209 1 18410855468718096398

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
21.44
0.9
0.61
5.99
0.06
0
2.65
-0.66
-0.6
0
0.05
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.77

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
