NMPC 1641-β-amyrin acetate (92156)
  -OEChem-12162312573D

 86 90  0     1  0  0  0  0  0999 V2000
    6.2752   -0.4677   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -2.7262   -0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.1742    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5631   -0.1133    0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1186    0.0876    0.7381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7225    0.6888   -0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7084    0.9091   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4935    2.0530   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -0.2692    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    2.2614   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797    0.9855   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -0.4227    0.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6802    0.9151    0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6184    1.9181   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -0.9940    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.3146    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    1.6162   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    2.0519    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -0.4632   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6677   -1.0068    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.7484    2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -1.2709    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.1217   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -1.5562   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059    0.6828    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943   -1.7734   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -0.4362   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    1.9009    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    1.5763   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    1.8358    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -2.7837   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -2.3603    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -1.7006   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309   -1.6246    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.7111   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.3369   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    3.0354   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.6129   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    2.8369   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8916    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1993   -0.7571    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    2.3633   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    2.7173   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6843    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -2.0290    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.8967   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.8773    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    2.5630   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983    1.0139   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    2.9951    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.5495    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.3551    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -0.9841   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -1.6796    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    1.8362    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.5075    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.4160    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.8837    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -2.3129    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -1.1174   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.2747   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    0.3887   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -1.3521   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -2.4944   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    1.6111   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509    0.4553    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -0.5613   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -0.1276   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    2.0679    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    2.8867    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    1.4805    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724    1.4874   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    1.0507   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.6405   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    2.8079    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    1.3895    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    2.0194    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -2.4215   -2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204   -3.7482   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -2.9611   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103   -2.5279    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -3.3247    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -1.7076    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140   -1.2997    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.9350   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925   -2.6153    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92156

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
15 0.14
19 0.28
2 -0.57
20 -0.29
33 0.66
34 0.06
54 0.15
6 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
3 11 28 29 hydrophobe
3 26 31 32 hydrophobe
6 12 13 24 25 26 27 rings
6 3 4 5 7 8 10 rings
6 3 4 6 9 15 20 rings
6 5 7 11 16 19 22 rings
6 6 9 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
000167FC00000001

> <PUBCHEM_MMFF94_ENERGY>
151.7859

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12319739167639168862
10670039 82 16805601426412342564
10693767 8 18408318887436658378
11524674 6 16845570929172329351
11963148 33 18337945693625903326
11991303 11 14996294646792112210
12107698 1 18334575716239463150
12166972 35 18341334469512524248
12236239 1 18341897406855161477
12596602 18 18131350834103763225
13583140 156 16917350316782415449
13690498 29 18187640289465291565
13782708 43 17917991711088645647
13811026 1 18410572903495367754
14068700 675 18411982447031593320
14347332 77 18409164385522356844
14856354 85 18060706091786668581
14955137 171 18202279229963903897
15082195 135 17678469781799606276
15183329 4 17749390347780924218
15352257 5 18342739606718077246
15361156 5 18114194016146312797
15788980 27 16272207501029144633
18603816 31 17346021360479538687
18681886 176 18408318887699629818
19958102 18 17748825224278840202
20028762 73 18342457032847203134
20105231 36 18040441019136096531
2026 5 18341895143561157278
21033648 29 14692584182435660873
21130935 74 18342740736399678674
21267235 1 18260270763632005875
221357 26 18113616777116168500
22393880 68 18040988514667941068
23522609 53 18121813648707112476
23559900 14 18189614020243421577
23569914 152 17103920809813677079
23569943 247 18190460450823451146
23576562 1 15937262256163937839
24771293 8 18261389022423842148
3004659 81 18186800271176834168
3383291 50 18334011717972105266
397830 11 16987700445902159410
4098825 35 18408041797473344340
484989 97 17895485841734021058
504579 68 18113328700827621039
5104073 3 17632580461022508040
54039377 194 18272655624106024526
59755656 215 17676490502177105354

> <PUBCHEM_SHAPE_MULTIPOLES>
687.97
19.11
2.72
1.56
8.73
0.47
-0.07
12.65
3.49
-0.23
0.41
-0.27
-0.16
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.811

> <PUBCHEM_SHAPE_VOLUME>
383.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
