NMPC 1460-Safrole (5144)
  -OEChem-12162310563D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0124   -1.6332   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    0.5043    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.3679   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.6356   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.5849    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -0.7774   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.2687   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    1.6150   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.7311    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.9036    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.0112    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -1.1110    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -1.7472   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    1.2050   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -0.4985   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    2.5039   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    2.6905    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.0227   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -1.3313    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    0.7416    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888   -1.2469    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -1.8897   -0.1158 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  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.56
11 -0.29
12 -0.3
13 0.15
16 0.15
17 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.08
5 0.08
6 -0.15
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000141800000001

> <PUBCHEM_MMFF94_ENERGY>
24.6915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273494567897808823
10857977 72 18336538357031908889
11471102 22 18339370746377302467
11543360 7 16081381751426917678
11769659 78 17531520988596286474
12032990 46 18411140195217379678
12251169 10 18272374208852361635
12932764 1 17632567262645905517
13296908 3 18335136462605675143
14252887 29 18201728335688146774
15501101 241 18336265729740757509
16945 1 18342726438516834276
17844478 74 18261109660369710589
200 152 18059563729412683215
20201158 50 18333450945703550947
20281407 28 18113622270294800931
20645477 70 18270668780233868919
20871998 22 18199759054506989942
21501502 16 18121780801007358591
21501925 9 18410290341654073499
23402539 116 14490465361958136342
2748010 2 18126554627181717092
8809292 202 18114468937156099035

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.81
1.59
0.76
3.53
0.26
0.02
-2.29
-1.33
-0.45
-0.06
0.3
-0.02
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.778

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
