NMPC 1231-Menthane-1,2,3-triol (539044)
  -OEChem-12162305033D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.0070    0.2763    1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -1.4121    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.8954   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.2435   -0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8422    0.5009   -0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2423   -1.0027   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1888   -0.7427   -0.6695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4925    1.4925    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.7278   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    0.0297    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.7612   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -1.2283   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.2494   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.4271   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.8504   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.6019   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    2.3934    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.4016    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    2.5890    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    1.9963   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.1037    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.8844   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -0.0477   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    1.6697   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -1.3026   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834   -2.1406   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.2245   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.5411   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    1.0377    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    2.1096    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.5384    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.1671    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.8221   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
539044

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
19
18
17
6
22
24
15
20
25
8
5
14
3
12
7
21
9
23
11
4
10
16
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
3 -0.68
31 0.4
32 0.4
33 0.4
5 0.28
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000839A400000002

> <PUBCHEM_MMFF94_ENERGY>
35.5645

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412819214166586864
12423570 1 9908467519001053553
12491281 212 18059870458048131416
12524768 44 18341339920131367142
12716758 59 18341046333151826174
12932764 1 18335990800489105366
13024252 1 17458064880308186269
14325111 11 18410572881545530636
14713566 1 18201995534493895147
14993402 34 18343013364012668101
15775835 57 18410011039556515092
16945 1 18341619152992776364
17844478 74 18114478793768205625
18186145 218 18187361008931973836
20201158 50 18271806792064244526
20653085 51 18340495473541840704
20871998 184 18130791217118706239
21501502 16 18341331175773157150
22802520 49 18271258139951677422
23402539 116 17987784212209609869
23402655 69 18123731086371443301
23552423 10 18334856130227532286
23559900 14 18341890780474530030
241688 4 18338791346562188697
2748010 2 18339639069816038500
3248919 1 17489872613754900284
369184 2 18410856559798103636
5084963 1 18339922735305256217
528886 8 18343293773489251526
63268167 104 18413108372428294520
6333449 129 18272368728226061772

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.83
1.8
0.91
1.8
0.12
-0.21
-0.47
0.62
0.03
0.05
-0.28
0.11
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.208

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
