NMPC 1144-ipsenol (93186)
  -OEChem-12162301453D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.5234   -1.2185   -0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.1162    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.2703    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.0468    0.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9667   -0.2056    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.9604   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    1.5335   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.4449    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.6773   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.7014   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.9802   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.9886    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -0.7583    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    0.3306    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    0.8059   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -1.0626    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.6542    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.9241   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.0008   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.8944   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.4971   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    2.4204    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    1.6648   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.9872   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.4247   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -2.5584    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.9120   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    2.7222   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.3482    0.3188 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 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>
93186

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.3
11 -0.3
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.28
5 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00016C0200000001

> <PUBCHEM_MMFF94_ENERGY>
20.9435

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14707214326750891555
10980938 120 18408605894082891144
11715629 250 18337667615524354588
12162725 195 18261108573563616937
12932741 1 17676783014607778610
12932764 1 17458624463133900171
14325111 11 18412263926118089587
14390081 3 17894912927508726193
15310529 11 18412824707176375375
15375462 6 18408886256472888935
15775835 57 18412550932886330349
17041 50 18192714440853288894
170605 34 18187645855553048176
18186145 218 18271815587735214918
18619055 16 18272649026086269266
20645464 45 17168144563284833929
20645476 183 18201719573949556239
20653085 51 18335423405234152193
20711983 171 18343585118511987045
21293036 1 17846220006947580545
21524375 3 18120091934389244640
22096605 113 18337109076507478080
230 275 17022621987720201356
23402655 69 18411138004567949860
23552423 10 18341894052227298963
3248919 1 18335413577953379123
5084963 1 18272649004669611123
58051976 100 18410294666628553735
8030462 33 17203329978997997258
81228 2 16228328285076143339
93112 12 18338234864744969647
9939556 21 18341329998509103755

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.1
1.72
0.92
1.18
0.38
-0.13
1.07
1.03
-0.88
0.37
0.25
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.309

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
