NMPC 1539-T-muurolol (3084331)
  -OEChem-12162311263D

 42 43  0     1  0  0  0  0  0999 V2000
    1.4032   -2.0580   -1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -1.1987   -0.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1749    0.2960   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8537    0.8708    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7589   -2.0631   -0.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0931   -0.0278    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.4756    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.2987    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    2.2926    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.1438   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.5341    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -3.5287    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    0.7784   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    2.8572    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.2931   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    1.6528   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.5663   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    0.3087   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.9106    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.3165    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.0386   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -2.0613    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -1.5347    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.9083    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -2.3411    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.9537   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    2.0981   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -0.3705    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.1627    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -3.9442   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -4.1407    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -3.6553    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.4643   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    2.4104    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    3.9327    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    2.7315    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.7715   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    3.3303   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    1.9070   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    2.5829   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    1.9205    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    1.1277   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 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 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
002F102B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9514

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412256246563694028
10967382 1 18193553363824877899
12696612 119 18336260154704194259
13134695 92 17908125595794736533
13140716 1 18409724084380928609
14648413 74 18335140860694566297
14817 1 16091170475889555056
15490181 7 18123752216702573384
16945 1 18196915708937056739
17990270 104 18337390435625514827
20510252 161 17114940553090591808
20511035 2 18335974376291598376
20588541 1 18191583047398567778
20600515 1 17901665969023136410
20671657 1 18342178821818283597
20871998 184 17760096507032484019
21041028 32 17765993900804609497
21501502 16 18407759253075871241
21524375 3 18197220471184352386
21731228 192 18269267048626060488
22802520 49 17477789221642241628
2334 1 18264768946714986573
23419403 2 16602457947355948194
23526113 38 17484563188211269652
23557571 272 16683740705844409492
241688 4 17474950926373717169
2748010 2 18262804085118474189
305870 269 18338788030736978216
350125 39 18337394966673398969
495365 180 18269817809916248921
5706482 22 17980751950444093072
5939293 188 18339069376785295408
7364860 26 18341332206159392597
81228 2 17115793769517662856

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.1
3.75
1.11
2.28
1.85
-0.12
-3.61
0.53
-1.07
-0.15
-0.5
-0.08
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.429

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
