81722
 OpenBabel01122615033D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9163    0.0500   -1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    0.0055    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.0028   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    1.2675   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.2644    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    1.2737    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.2666    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    0.0003    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    1.2229    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -1.2862    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271   -0.0054   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.0101    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    2.1722    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    1.3479   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.3636   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -2.1644    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    1.3677    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.1544    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.1536    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -1.3454    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    1.1534    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.3116    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.1537   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -2.1677   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -1.2300    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -1.4639    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -0.8253   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -0.9346   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    0.9190   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  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 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81722

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
9
5
6
4
7
13
10
12
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 -0.3
27 0.4
28 0.15
29 0.15
3 0.28
6 0.14
7 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00013F3A00000001

>  <PUBCHEM_MMFF94_ENERGY>
23.1581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409163316133496382
12932764 1 17458058248825888370
13380535 21 18337121050971179923
14128692 85 18201156666913853486
14325111 11 18410858780375394960
15310529 11 16732698329101399352
15775835 57 18261116248685830246
16945 1 18409440371583636808
17844478 74 17604160241776406721
18186145 218 18261116270693566340
19973954 147 18339080492266165409
20201158 50 18335137591881647018
21040471 1 18337668732405339914
21293036 1 18335990860676650348
21501502 16 18261390010038693899
23235685 24 18334296452733235320
23402539 116 18343019970146967124
23402655 69 18268416955061979213
23552423 10 18335139833886087577
23559900 14 18413114966410771862
2748010 2 18194116541369439360
29004967 10 18409165506503514050
3248919 1 18337379470326023330
369184 2 11530478934858691095
5084963 1 17894909684702708179
528886 8 18411417280505230024
63268167 104 18339362955021881896
8030462 33 18341321232528227989

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.81
1.5
0.88
0.9
0.02
0.21
0
0.45
-0.25
-0.22
-0.17
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.721

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$