NMPC 106-1-Nonyne (18937)
  -OEChem-10102316093D

 25 24  0     0  0  0  0  0  0999 V2000
    1.1918   -0.3750    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.5855   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    0.3339   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.1796    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -0.6268   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.7442    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    0.1271    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.0020   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -0.6073   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -0.9742    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -1.0766   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.1871   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    1.2786    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.9479   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.0223    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.8083    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -0.8627   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.2697    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.2805   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.3922    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.4013   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.7602   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    0.7632    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963   -0.5773    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690   -1.1444   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  3  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
53
9
38
59
36
31
27
22
57
6
4
55
30
3
58
18
29
25
8
37
56
24
26
33
42
52
11
16
51
34
44
21
49
12
13
54
43
15
32
46
5
48
2
14
50
19
39
20
45
17
7
10
35
47
40
28
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
25 0.18
6 0.2
8 -0.2
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000049F900000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3642

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8502653709835776485
114248 4 18260267455853053552
14123238 8 18342739624071467284
17834072 33 18335704991726960372
17834076 25 18410576184185269202
18342897 14 10303813180929154590
20645477 70 18338235952005321862
20719005 15 18410856559882460642
20767249 13 17022901250830803272
20828058 44 15697995262599014967
21119208 17 13912324585730565979
22485316 2 18334290950843257803
23402539 116 18114175328906897853
42788 4 18410575084789763916

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
11.04
0.83
0.62
1.28
0.01
0
-1.52
-0.06
-0.14
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.629

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
