NMPC 126-1-Sec-butoxybutane (54498581)
  -OEChem-10102316183D

 27 26  0     1  0  0  0  0  0999 V2000
   -0.5535    0.0403   -0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -0.4794    0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9344    0.3548   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.2485   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -0.3382    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.1332    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.9380   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    1.8266    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.4186   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.4112    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.2836   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -0.0365    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.0990   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    1.3401   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.4275    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.0457    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.2245    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.2491    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -2.0493   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -2.5683    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.3389    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.9532    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    2.3821   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    2.2765   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.5114   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.1347    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.0269   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54498581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
70
79
44
83
16
54
66
4
48
56
75
65
37
8
71
62
36
7
78
34
46
27
32
13
50
73
72
68
82
77
31
18
57
49
20
22
45
58
55
43
21
74
30
47
41
35
51
80
9
6
69
64
11
24
17
28
5
59
39
53
10
38
81
3
67
60
61
12
40
42
25
29
26
33
14
63
19
2
52
15
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033F951500000001

> <PUBCHEM_MMFF94_ENERGY>
5.5738

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412263939293115784
12932741 1 17489297633360868602
12932764 1 17775279504181572882
14325111 11 18409166627917401906
14390081 3 18342735195933986825
20645464 45 18201445765716042479
20645477 56 18412548699519141161
20645477 70 16701748155444050910
20871998 184 18271530904808805255
23402539 116 18342729733278723735
3248919 1 18335129908501581054

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.97
1.5
0.69
6.52
0.13
-0.02
-1.86
0.31
-1.87
0.01
0.09
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.409

> <PUBCHEM_SHAPE_VOLUME>
119.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
