NMPC 1497-Spiro[3.5]nonan-1-one, 5-methyl-, trans (557033)
  -OEChem-12162311073D

 27 28  0     1  0  0  0  0  0999 V2000
    2.4010   -0.8181    1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    0.2095   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4732   -0.9092   -0.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8725    1.3226   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.7681    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -0.1354    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.7354   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -0.4053   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    1.2612    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.1684    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -2.1972    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.1585   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    2.3426   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.3376   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    1.5961    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.0008    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    1.4488   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.1487   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.2150   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    0.3776   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    2.1220    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    1.6092    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.6296    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.5810   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -2.6008    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -2.0483    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -2.9651   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
557033

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.05
6 0.46
7 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 2 4 6 7 rings
6 2 3 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00087FE900000003

> <PUBCHEM_MMFF94_ENERGY>
12.2979

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8140994687190314180
12716758 59 17203053980257524261
13024252 1 14490749134547119517
137420 1 12054567105031119395
13839132 238 16916790613212515824
14993402 34 18335426742207307564
15219459 52 18334017172558834862
15310529 11 17530964717406505645
15775835 57 18410302405880078549
16945 1 17775564230311246669
18185500 45 18263359347032891422
207724 885 18261110747012215086
21040471 1 17916877806835283569
23235685 24 18271821115442624941
23552423 10 18198633146089398959
241688 4 17764604113584987582
2748010 2 16681198007557324581
276578 36 17700720383835793633
29004967 10 17168143433924881488
369184 2 17203599376553058122
5084963 1 17986691293298454685

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.21
1.62
1.21
0.27
0.62
-0.01
-0.38
0.02
-0.32
-0.13
0.16
-0.14
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.461

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
