NMPC 147-2, 4-Nonadiyne (569814)
  -OEChem-10102316263D

 21 20  0     0  0  0  0  0  0999 V2000
   -2.3476    0.2144    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.1462   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.0150   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084    1.0995   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.6546    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.3626    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.0270    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    0.6247   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.2668   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.8213    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.8446   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.7438   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -0.7603    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.6238   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.6386    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    1.7038    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    1.7195   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    0.8207   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -0.1786    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.8064   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    1.5322    0.5841 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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  9  3  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
569814

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
7
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
3 0.2
5 -0.2
8 0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 8 hydrophobe
4 1 2 3 5 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>
0008B1D600000001

> <PUBCHEM_MMFF94_ENERGY>
-2.2511

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410017628010018829
11062470 55 18202002140063925518
114248 4 16272206401042503165
13690532 89 10519987062659976772
14252887 29 13768202766610398736
15501527 16 18411703200836570817
177051 138 8862946078288179162
17834076 25 18410856563940051108
18342897 14 18186519908101040716
20605781 2 18413107238994752097
20645477 70 17346328050924127878
20724930 69 18410293609691753523
20767249 213 18260547835913940061
20828058 44 14345799357074300937
21119208 17 15554446301362663945
21293036 1 15697999638933429270
22485316 2 9295291625103833933
23402539 116 18202275913963827717
23402655 69 17703790284593197365
366044 4 18411981368825860315
42788 4 18410855464444241092
449060 50 17894351076908670550

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
10.71
0.99
0.62
2.04
0.02
0
4.47
-0.02
-0.55
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.925

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
