NMPC 1649-β-Elemenone (519762)
  -OEChem-12162313033D

 38 38  0     1  0  0  0  0  0999 V2000
    2.3537    1.8408   -0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.9284   -0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9257   -0.5382    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1109    1.7801    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -1.1641   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.3018   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    1.0030   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    1.1596   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -1.4602   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    1.5564    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.7549    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.5175    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -2.1870   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.7035    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -2.2122    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.1642    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -0.5219    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.9416    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    2.7728   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -1.3175   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -2.1531    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    2.0455   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.5610   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.5009   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.9135   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -1.5814    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.6494    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.4052    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.8418   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -2.1605   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.1639    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.3736    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -2.4470    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.8779   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -2.4632    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.4000   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    1.0813    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.3219    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  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 11  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
25
7
27
23
29
35
3
14
26
12
9
8
22
20
37
30
34
5
21
2
19
13
1
6
28
11
24
15
31
33
17
32
18
36
16
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.29
11 -0.28
12 0.14
13 -0.3
14 -0.3
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
4 0.06
5 0.14
6 -0.12
8 0.49
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 11 15 16 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0007EE5200000004

> <PUBCHEM_MMFF94_ENERGY>
51.3802

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18338811116233368307
11680986 33 18054803783998028095
12251169 10 18337118877538380241
12382932 28 18270402676723323832
12491281 212 16915929669743139848
12696612 119 18336273374819201204
13024252 1 15502659248160467989
13140716 1 18265890255576382642
13172582 1 18193281788579063928
13764800 53 17703516501718246073
14178342 30 18339350886575334378
14617773 55 18341617069970593465
14787075 74 17120576632235347981
14817 1 13412955245537936465
15076042 46 18272662237732862241
15309172 13 18123473769725285865
15375462 189 18051701228530243987
15906896 17 17775001254936220461
16945 1 18118698625059290597
18981168 100 13326290471609921024
200 152 18270101543607595903
20525323 117 18342733035454751458
20871998 184 18343584014589327871
21339142 149 17488157341013225113
21501502 16 18408610287549442476
21731228 192 17841156545717371745
22112679 90 18338248136204743092
22445834 79 18409171021347147018
2334 1 18409730698603949996
23388829 49 18268420403424598558
23402539 116 17988629775870350269
23419403 2 15963338243298349757
23463225 33 18409170999866905698
23557571 272 17988920119548520310
23559900 14 18193822762197987034
2748010 2 18338227164180169174
5104073 3 18339350887066010322
6992083 37 18266179435375866112

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.37
2.55
1.27
3.4
0.4
0.13
1.27
-1.63
-0.81
0
-0.87
-0.24
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.056

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
