NMPC 1299-Neoisoisopulegol (7057941)
  -OEChem-12162306073D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.0767   -1.4923   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2459    0.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2897    0.1631    0.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0347   -1.0994    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4611   -1.0166    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3905   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.4812    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.1805   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.0863   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.2836    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    0.5171   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.4789    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.2579    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.8868    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.9135    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916   -1.9555    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    1.2969   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    2.3459    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.7668    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    2.2875   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.6658   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.0254   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -1.0676   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.7148   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.3925    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -1.2904    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.3157    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.4603   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.8350   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  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
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7057941

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.14
24 0.4
28 0.15
29 0.15
4 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006BB21500000001

> <PUBCHEM_MMFF94_ENERGY>
22.8912

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17334207330822846691
12524768 44 18127981999316968696
12897270 3 18131347492898489141
12932764 1 16588036709600764520
13024252 1 14345793850920900553
15310529 11 16878514543185524129
15775835 57 18131348574940103914
16945 1 18410863165346976761
18511873 20 17385713669436806938
20645464 45 17632577158603691274
20645476 183 17749683990009737038
21040471 1 18338526226715348696
23235685 24 18408611344412077753
23402539 116 17988060258257825029
23552423 10 18115596932780031178
2748010 2 15600050040841825465
29004967 10 14908179746308269368
3248919 1 18334019375918963386
369184 2 16732989746869455945
5084963 1 18186795851122846944

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.15
1.4
1.16
1.19
0.05
-0.27
0.13
-0.21
-0.31
0.06
0.08
-0.05
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.473

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
