NMPC 082-1-Hexadecyne (12396)
  -OEChem-10072302093D

 46 45  0     0  0  0  0  0  0999 V2000
    0.6318   -0.4761    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.4003    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    0.3129    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -0.4390    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.5660    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.4398    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    0.2800    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -0.3976   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.5955    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.4360   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    0.2035    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -0.4026   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044   -0.6631   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834    0.4699   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199    0.1633   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2149    0.8343   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0130   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2370    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.9395    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    1.1529   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.8644    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.0617   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.1768    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -0.9965   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.2821    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.1475   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.9833    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.1890   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.8466    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    1.0094   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393   -0.9560   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -1.1408    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.3224    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -1.1720   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    1.1687   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.0073    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    0.7516    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    0.9629   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807   -1.1353    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.9633   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -1.3867    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234   -1.2374   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5433    1.0199    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847    1.1943   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821   -0.1480   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974    1.4295   -0.2170 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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  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 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  3  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12396

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
71
59
15
5
91
23
119
2
44
31
43
55
4
32
19
24
33
93
21
48
17
46
45
16
105
60
11
38
22
121
54
85
92
100
49
65
110
37
41
72
103
13
8
27
62
109
3
18
101
113
40
61
35
83
7
50
47
25
56
97
30
89
108
96
20
99
9
86
29
74
36
67
26
52
114
63
57
68
14
76
78
90
87
112
98
42
6
81
28
12
70
111
115
102
120
79
104
77
88
106
73
64
94
118
95
69
34
39
75
117
84
66
116
58
80
107
53
51
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
13 0.2
15 -0.2
16 -0.18
46 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000306C00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.3932

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18059860580398719835
11638347 137 9007065664912121788
12091667 2 18334858325799787283
14123256 10 18410573985151451142
14251764 18 17561086890663786234
14251764 46 18410575088958065703
14428016 248 16805329885288909748
18006028 8 17203610388849380904
18335252 98 11169906178367592208
20621476 8 18408321086248163901
21095086 128 12103847851964726788
22224240 67 12463569577750110604
232437 2 18343864429125990663
23521765 1 18341895194661810146
23581129 1 18409449189051203591
246663 6 10519985971801457153
28498 318 18272933804183052414
33684 2 18410855460128168298
4325135 7 18343865515193255165
67123 10 18410856572524691470
8209 1 18412826889098798570

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
34.42
0.84
0.63
3.54
0
0
-4.62
3.11
-0.31
0.01
-0.02
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.263

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
