NMPC 1196-Ledol isomer (91750722)
  -OEChem-12162302053D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.0131   -0.8668    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.0096   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4252   -0.5216   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.4737   -0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    0.7305   -0.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3243    0.2975   -0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4080   -2.2315    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    2.2385   -0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8855   -1.0238    0.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2242    1.5290   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.2691   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.4702   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.3195    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    2.6885    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    2.9887    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -1.3061   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.3557   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -2.0503   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.5828    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.1691   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -1.8561    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -3.2600    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    2.4102   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    1.3684    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.7701   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -2.4536   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -3.1413    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -1.2459   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    0.5045   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -0.6260   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.1084    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -0.3300    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    0.6427    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    3.6191   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    2.8605    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    2.8250    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    4.0654    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.6634    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.5307   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -2.2430   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -1.3829   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.6890    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91750722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
5
3
2
9
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0578014200000001

> <PUBCHEM_MMFF94_ENERGY>
49.4824

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18411704309169994776
10967382 1 18050848024438870309
10989021 7 18269554012824026815
11680986 33 17905893934681898587
12382932 28 18266457611675255704
12423570 1 17845639490588546222
13027679 85 18338805644376526261
13140716 1 18121218937665021059
13172582 1 18339934808505980043
13380535 76 17905322931754344774
13764800 53 18192441778885796864
14614273 12 17970345914695560709
15490181 8 17473267569776598550
16945 1 18411416245444816559
193761 8 18194964273403413749
19868273 325 18410294709440732246
20510252 161 18412827962893383234
20645477 70 18051120695376767895
20905425 154 17907301305312455612
21029758 11 18341047514151749285
21501502 16 18338800116980664373
22802520 49 17914068494781805734
2334 1 17761492895115705807
23402539 116 18342443842448424462
23419403 2 15829377156621655039
23557571 272 18272665541195657636
23559900 14 18055916486356756150
23598294 1 18335701581538758250
2748010 2 18337381768350038477
350125 39 17185882688155330484
7364860 26 17909834567175666892
81228 2 18337957779251345713

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.31
3.18
1
1.31
1.82
0.26
-1.27
-0.27
-0.89
0.18
0.32
-0.15
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.747

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
