NMPC 453-5-methylpentadecane (32796)
  -OEChem-11112300503D

 50 49  0     1  0  0  0  0  0999 V2000
    3.5866    0.3573    0.2680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897   -0.4274   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.3593    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.5465   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.4433   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.3263    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.4896   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    0.1191    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.6748   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.2963    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239   -0.4840   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484   -0.7566   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6023    0.2975    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815   -0.4847   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -0.0932    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1569    0.2947    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.5959    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3518    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -0.7299   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.2961   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6157    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.4674    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -0.8476   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.6752   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -1.3991    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.5762    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.2729   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.7597   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.4250    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    0.3809    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    1.0505   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    2.2533   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    2.3312   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    1.4969   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    1.2253   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.5877    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -0.7646   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -1.4183    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -1.6940    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -1.0244   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6032    1.2312   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    0.5793    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8767   -0.7829   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8933   -1.4085    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -0.7654   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.8275   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    0.1575    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1978    1.2065   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    0.5789    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0350   -0.3131   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32796

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
717
200
684
104
109
61
595
162
451
68
159
89
31
440
187
6
725
114
119
491
48
723
20
120
33
414
292
309
208
589
24
139
198
178
551
688
436
26
532
42
105
432
8
557
329
92
404
2
57
70
93
291
10
149
163
338
654
592
116
75
271
3
403
539
188
445
715
217
317
490
18
170
85
32
345
582
593
207
556
273
44
215
704
324
123
617
12
237
470
19
548
656
219
241
597
497
91
34
487
158
610
561
584
129
86
84
402
416
100
624
27
647
698
444
280
599

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 16 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000801C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3498

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 14692577598551190788
13533116 47 16588291761838639161
14123256 10 8286201651731698754
14251764 18 18202286891905530384
14251764 46 18113337509625969347
16120349 18 18340203090213894096
17834076 25 18410293613991904555
18006028 8 17561363980452644000
20621476 8 18334573538685756319
21150785 3 12396299257513371519
21267235 1 18334296461323377868
21315763 28 18410573998701316093
232437 2 18413671301423993342
23521765 1 18341894090934362347
246663 6 18113339708522591787
28498 318 18412262813763855526
33684 2 18412544306221044115
4325135 7 18342175562011679831
5283156 175 18060703879282437802
59682541 35 12031781474497249470
67123 10 18272088309652972370
8209 1 18413107260047420059

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
29.81
0.95
0.66
17.59
0.24
0.01
-2.21
-0.08
-0.71
0.1
-0.06
0.03
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.047

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
