162184
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -1.0787   -0.7098   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.7637    1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -0.1162   -0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.0695    0.2686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8254    0.7822   -0.6290 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -1.1519    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.1183   -1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -2.0401    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4359   -1.1959   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.7441    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.4611    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1165    0.8714    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -3.0566    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    2.6165   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.6022    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.4607   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.3891   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.7824    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.6864    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.4480   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.6232   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -2.6006   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -1.8471   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.7319   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.1913    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -1.2398    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    1.7070    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.0649    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -3.6852    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -3.7137    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -2.5603    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    3.0923   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    3.4148   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    2.0519   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.9645    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    3.5075    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    2.1239    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -1.4431   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    0.2613   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -0.7853    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  1  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162184

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
25
63
35
56
53
36
15
16
44
17
33
7
46
54
57
61
58
22
34
32
3
19
4
12
41
51
38
8
39
49
59
60
26
43
6
10
21
18
31
47
52
20
24
9
28
62
45
11
2
29
14
55
40
23
13
50
30
37
42
48
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.28
12 0.28
16 0.28
2 -0.56
3 -0.68
4 0.56
40 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 14 15 hydrophobe
5 1 2 4 11 12 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0002798800000019

>  <PUBCHEM_MMFF94_ENERGY>
47.7017

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

>  <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18121496856366599450
11578080 2 18046326566580693300
12138202 97 17759815027782067532
12423570 1 8121626008325475158
12730499 353 18264494060777166859
13464514 151 18340493360365540797
14181834 199 18187645786759737894
14617773 55 17685512944123054002
14761567 1 18117589325253878938
14817 1 10863159347931162012
15852999 172 17823133608549096043
16945 1 18188225220676256830
18410436 195 18266728087346235658
19765921 60 18125718147735237181
20559304 39 18341891870583995907
20645477 70 18272090522088949791
20671657 53 18265609888426739063
20820808 20 18267021837413454841
21296965 67 18192703441278844602
21524375 3 18126284383502469156
22112679 90 17907877110350926426
2255824 54 18410578391819753423
23388829 49 18193568757304229782
23402539 116 18124880062704803294
23419403 2 17609175071582351998
23552423 10 18413394245593713601
23557571 272 17060342864098195096
23598291 2 18058751120999217777
25 1 18125733515096905116
257057 1 17975409123161112818
2748010 2 17973468759936906290
305870 269 18263638635797518772
6338986 31 18122619457596023354
7364860 26 18412820300323677899
81228 2 17619067231278278538
81539 233 18263637531875022236
84936 182 18341613767062219401

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.96
2.94
1.26
6.72
0.13
0.06
-0.78
1.35
-3.56
-0.82
-0.27
0.08
-0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.886

>  <PUBCHEM_SHAPE_VOLUME>
181.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
