73864
  -OEChem-04192407033D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.1760   -0.9614    2.3981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -2.3486    1.1694 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -2.5731    1.3499 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.4843   -1.1649 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.9918   -2.4054 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -2.4697   -1.3268 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    2.3752   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    2.5120    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.6962   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.1155   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    0.1978    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6587    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.6664   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    1.0020   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    1.0451    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -0.0115    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.0514   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7611   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.8380    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    0.7476    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.8444   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    1.6339   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    1.7377    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    1.1413   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.1610    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -0.6821    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -0.6021   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.4520   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326    2.5372    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    0.6448    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.7606   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    2.9326   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535    2.3125   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73864

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.14
11 -0.14
12 1.02
13 1.02
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.45
33 0.45
4 -0.34
5 -0.34
6 -0.34
7 -0.53
8 -0.53
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 donor
1 8 donor
6 10 14 16 18 20 22 rings
6 11 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001208800000001

> <PUBCHEM_MMFF94_ENERGY>
74.2898

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411975862535180142
10948715 1 18410571781838503041
11640471 11 18338503196990164928
12173636 292 18044372962182556280
12491281 212 18342166812984060056
12788726 201 18049428542137948914
12892183 10 15719383997585496592
13024252 1 17753320165199309862
13134695 92 17684085777545014503
13149001 5 17978544977326070991
14142880 1 18044364152914956260
14181834 199 17414439389864966614
14787075 74 18045212997783160395
14817 1 13119102735235919862
15534591 1 18337103579075770816
15848702 105 18200297927153149149
15906896 17 18264771149880436538
16945 1 18058443369143298519
17093844 174 18199187472930579904
17492 54 18268412677000297789
17980427 23 17407645469020767961
1813 80 17477482006436558527
18981168 100 18122659168852832828
19765921 60 18411697656445397921
19868273 293 18129940208330743628
20510252 161 18046912850948301178
20602899 9 16701748240953064950
21330990 113 17558292061287716891
21524375 3 18410854356321975977
21731228 192 17967254212584175240
21756936 100 18115878562908671676
22149856 69 17200506310040915625
22907989 373 17628930215720689020
2306618 200 17344362287247014168
23419403 2 17690613719850101186
23526113 38 15410034318114318910
23559900 14 17413580654847401541
298252 57 18202277022102351992
394222 165 18337665296415822329
4340502 62 18187653462541724113
474 4 18336546014916750545
5845 1 8195091385442955811
633830 44 18409445847577463452
7364860 26 17842556245394042453
9981440 41 18272363235179077402
9999458 23 17969224434536957562

> <PUBCHEM_SHAPE_MULTIPOLES>
417.95
6.13
2.88
1.73
0.59
1.04
0
-7.12
0.01
-0.19
-0.01
-0.02
0.81
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.708

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$