NMPC 1289-Napthalene, 1,2 hydro-1,1, 6 –trimethyl (121677)
  -OEChem-12162305473D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.7482   -0.6423   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.5933    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.4408    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.8793    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -0.8282   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.8676   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.9088    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    2.0336   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -1.5245    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.0637   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.0260    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.3173    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.1914    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.5482    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.5790    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -2.8167    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -1.8530    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -1.9263    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.0338   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -1.7097   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -0.9648   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.7851    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    3.0002   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -2.5487    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.0713   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -2.1770    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    1.1233    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.6180    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.2399   -1.0279 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121677

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.14
12 -0.15
13 0.14
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
6 0.03
7 -0.29
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 4 5 hydrophobe
6 1 2 3 6 7 8 rings
6 3 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001DB4D00000002

> <PUBCHEM_MMFF94_ENERGY>
38.8344

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337675191777716128
11132069 177 18412540994769740464
11206711 2 18410570691191337756
12382932 28 18411704261724920776
12423570 1 11508123716230290039
12524768 44 18126571119613371591
12932764 1 17704069607886277258
13024252 1 12035450527940801045
13214271 11 18411421734428578670
13380535 21 18268725913064502374
13380535 76 18267300941425669791
14614273 12 18261103015902355508
14817 1 8121919522359397741
15775835 57 18271811172514297904
16945 1 18408606937422080640
20525323 117 18412257311852583994
20871998 184 18273501160730656519
21501502 16 18267297647475962594
21524375 3 17765992801308812425
22802520 49 18055936315307898310
23236772 104 18408885109642703049
2334 1 18194684997386817384
23402539 116 18342447192554505279
23463225 33 18262236617223415386
23552423 10 18333455360708242052
23559900 14 18198909103125150878
241688 4 18339077202405541433
2748010 2 18050001391842729056
3312278 4 18334576862505315594
369184 2 16081089264079953528
528886 8 18410008836185401986
6333449 129 18342173332538771464
8030462 33 18410567384003131622
8809292 202 18187370977351004130

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.71
2.07
0.86
3.66
0.31
-0.21
-0.32
0.09
-0.99
0.18
-0.54
-0.21
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.925

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
