NMPC 432-4-Phenylbut-3-ene-1-yne (640895)
  -OEChem-11112300423D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.4316   -0.2201   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    1.0857   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -1.2965   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.3152   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.0672    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.2387    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.4592   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.4383    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.1156    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.1506   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.9536   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.3213    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.3316   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.9052    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    0.4173    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.4588   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.4392    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -0.3868   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  3  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
640895

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.03
10 -0.18
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.18
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.09
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009C77F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.414

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10953456327923982314
12932764 1 17168411732068450628
13024252 1 15430035457326732721
13380535 76 18411699859304827567
14144814 61 18334853901102484978
14325111 11 18410855447654690560
15219456 202 18059584529042739254
190213 19 17603304860516331010
1986462 14 18411985749855636510
20201158 50 18131071523895824030
20279233 1 17847066575525322862
20645464 45 18059863856704392359
20645477 70 16988005986197496494
20871998 184 18200599214877741767
23402539 116 18271799134295772543
369184 2 18187642505367670433
6333449 129 18342454842064884295
75552 356 18408324405962490991

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.8
1.24
0.62
7.15
0.01
0
-0.03
0.17
-0.98
0
0
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.9

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
