NMPC 1626-α-edesmol (92762)
  -OEChem-12162312053D

 42 43  0     1  0  0  0  0  0999 V2000
    3.0085    0.0837   -1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -1.0533   -0.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8878    0.4051    0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5989   -0.1269    0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5215    0.8332   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252   -2.0000    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.5923    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.4397    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.2734   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147    1.3762    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -1.2034   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.4977    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787    0.9389   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.5939    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.7523    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    2.8443    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.3993    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.0364    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.9136   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    1.8358    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.0305    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -2.0120    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -2.2571    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.7949   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -1.4125    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.4713    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -0.9902   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.2280   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.5346   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499   -0.5728    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -0.8253   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    1.6498   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -0.2321    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.5859    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -1.6290    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    2.4104   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    2.0011    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.0133    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    3.1792    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    3.4506   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    3.0563   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.3342   -1.7494 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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 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>
92762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
12 0.14
13 -0.29
16 0.14
3 0.14
32 0.15
42 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00016A5A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9437

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408885144060931293
10608611 8 18411697669008442312
10922523 26 18202285771283160518
10967382 1 18265895941696071529
11132069 177 18271803544625850649
12173636 292 18335419088369838269
12186901 62 18339940237238874597
12491281 212 18262529086720428473
12932764 1 17846212314998776562
13024252 1 11169905087714995651
13140716 1 18338519767285054377
13221675 6 18411980256297169587
13380535 76 18409446947163087059
13538477 17 18259979379490646602
13581323 91 18410008832217404120
13764800 53 18187656828930797491
14144814 61 18408603656177849496
14289901 80 15430029968005185098
14614273 12 18188482476432826765
15196674 1 18409728486637906785
15309172 13 18342746199903943427
15442244 35 18120087282612628682
15536298 74 18270398270366836026
15775835 57 18341897350941179657
16945 1 18410858737541740547
17802600 8 18411693283936406488
18186145 218 18130234769872312824
19422 9 17967255312338311618
19868273 325 18268986660497342133
20510252 161 18341334465212002929
20511035 2 17695041328779190211
20645476 183 17895772814484790622
20871998 184 18272654571252986933
21267235 1 18409174306891906267
21486144 27 16773511182848837578
21501502 16 18193837042320284587
21524375 3 18338233747942696363
22802520 49 18200327536631431054
2334 1 17978511158826902521
23402539 116 18340474651514152494
23463225 33 18261107435666302538
23557571 272 18052830431446194374
23559900 14 18343018883436000904
238 59 16094002749202935829
2748010 2 18051406563671725817
353137 74 18409161095841217273
43471831 8 18334010553972345843
474 4 16952543631025242028
5104073 3 18409729581706790664
528886 8 18408879655008090707
58051976 378 18341045199322840053
69090 78 17917705812026334895
7097593 13 17680975310816453010
7364860 26 18124312709961601362
9709674 26 18412830170364674694
9981440 41 17539128763801707144

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.26
2.31
0.96
3
0.91
-0.35
0.85
0.26
-0.89
0.14
0.15
-0.25
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.265

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
