NMPC 599-Ascaridole (10545)
  -OEChem-12012304153D

 28 29  0     1  0  0  0  0  0999 V2000
    0.1225   -1.0148   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -1.0664   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.0646   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0876    1.3718   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.0224    0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4403    1.3187   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0255   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.1374    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.1835    1.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -0.1666    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.1450    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.3344    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.4839   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    2.2613   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    2.1686    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    1.4042   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.1577   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.2326    2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -0.3134    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -0.1009   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.1477    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.6061    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.0963    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.0809    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.1365    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.5382    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -1.3729   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.1538   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10545

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
18 0.15
19 0.15
2 -0.28
3 0.42
5 0.42
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 7 11 12 hydrophobe
8 1 2 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000293100000001

> <PUBCHEM_MMFF94_ENERGY>
46.2568

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412549816521556111
11769659 78 18201712981406904055
12423570 1 14963325378184349765
12716758 59 17822853069880465529
12932764 1 18413672409277233108
13024252 1 16732986413911491584
14993402 34 18342460382514739085
15219456 202 18337666430260917932
15310529 11 18410571781996778122
15775835 57 18272373122109565220
16945 1 18187370968723905557
20653085 51 18338240345044397344
23235685 24 16917071066013084656
23552423 10 17604153618915574834
2748010 2 18261669264380110620
29004967 10 18187653534738237064
369184 2 18413668006735320600
5084963 1 18113905901086806788
528886 8 18339073890779852135
68250623 7 17827071801670530891

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.1
1.34
1.11
0.33
0.3
0.18
-0.36
0.27
0.34
-0.16
-0.08
-0.18
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.027

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
