NMPC 1373-p- cresyl acetate (8797)
  -OEChem-12162307173D

 21 21  0     0  0  0  0  0  0999 V2000
    1.6322   -0.0021   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.0046    1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.0005    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.0017   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    1.2079   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.2081   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    1.2068   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.2093   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.0016    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.0002    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -0.0004   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.1561    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -2.1553    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.1510   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.1543   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.8775    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.8833    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.0000   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -0.8975   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.0048    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    0.8999   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8797

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
13
10
3
9
2
7
8
12
5
4
11
16
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000225D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9932

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412823603396141105
11031198 65 16558756715159000044
11062470 55 15213019349272263829
11769659 78 16009032834410712467
12119455 92 17132112407717541037
12932764 1 17749378291443603876
13024252 1 14996281409897823765
14325111 11 18339362963680362060
14993402 34 18259984889917733199
15219456 202 17987523610784377366
15310529 11 16298379162976816855
15775835 57 18343021077462851194
16945 1 18410575089348378063
18175812 5 17632576092987617117
20645464 45 17847064380359145599
20653085 51 14979949306854186016
20871998 184 18200317744027180415
22445834 79 17822002073824496266
23235685 24 18342455928470129101
23402539 116 18202274797794589709
23552423 10 17681279076757442157
2748010 2 18049733918970976797
369184 2 18411692188545477655
6333449 129 17846211185448816631

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.74
1.16
0.87
1.79
0
-0.17
0
-1
-0.56
0.11
0.34
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.448

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
