253238
  -OEChem-10101915213D

 31 34  0     0  0  0  0  0  0999 V2000
    1.6996    0.1631    1.4888 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    0.3876   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    0.2207   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -0.5856    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.0547   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.7137   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.7315    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.0339    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    0.0940   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    1.6652   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.8288   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -1.7008    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.2105   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    0.8593   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.1634    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -1.5375    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707   -0.2598   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.3392   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.3155    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -1.7296    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    0.1060   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    2.5480   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    2.8369   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261   -2.7090    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.2308   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    1.8485   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.1461    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -2.4083    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.1333   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -0.4582   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -0.4163    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
253238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.01
30 0.15
31 0.15
7 -0.15
8 0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
5 1 3 5 8 9 rings
6 2 4 6 7 10 11 rings
6 4 6 12 14 16 17 rings
6 5 8 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0003DD3600000002

> <PUBCHEM_MMFF94_ENERGY>
55.1523

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17845920919349083266
10688039 33 16917353619211444360
10912923 1 17894915109594835552
11046707 91 18335701663375180073
11128504 68 17676210195083157540
11287383 113 18201438099463215248
11315181 36 18408044017507277569
11524674 6 16845572019677336599
11963148 33 18410288155448609759
12107183 9 17321251321424873168
12236239 1 17603866689129951148
12403259 415 17775279452457414192
12403814 3 13542468653062000763
12616971 3 17313390010654212421
12788726 201 18114176381274671025
13167823 11 17967531259581323082
13288520 33 18410293618851257405
13533116 47 17603861179341019234
13760787 5 16515406261467545796
13862211 1 18409727404907814087
1420 363 17988927768631852662
14251752 14 17385995153483552229
14341114 176 16845576434850370970
14386348 63 17847063276578917702
14573314 32 18060422382662144196
15788980 27 18334017198159645118
15961568 22 18336541742047484692
17138139 8 17315346179527543275
17349148 13 17603868892601050994
17804303 29 18341893021978194129
17834072 33 17822010917241208236
17844677 252 18131073740104613704
18681886 176 18334296504921604908
18785283 64 17487884821418426080
18927931 339 18413108377387945727
19141452 34 17489585710119226719
19489759 90 18411418397565920385
200 152 16660641847497106197
20374829 77 18410855486356940511
20645477 70 16343427202908467526
21033648 29 16988266595547953744
21033650 10 17972341537502065652
21065201 7 18341331085510272104
21267235 1 18335989757276522971
21623969 137 16845576413697534990
21641784 216 14418420915227202206
220451 1 18040720246657370466
22646028 1 17894347782789885396
22854114 59 16917349238054443148
2297311 6 18343309153762078149
23035841 295 18334858312033975971
23175994 123 17203890764514969473
23402539 116 18334290968170618957
23536379 177 16225761909273262189
23557571 272 18201728305649886084
23559900 14 18340201985425948417
239999 70 17989490723703278054
26918003 58 16702304567935280331
29717793 49 17603867776242168774
300161 21 17603300466559097972
3004659 81 18259989288149042612
314173 85 18272938232426287857
335352 9 18409446995478430765
34797466 226 18272099322524503004
351380 3 18040996258673193851
4214541 1 18410575063394289077
474 4 17096944674891690116
5104073 3 18339367478071071809
542803 24 17313105241395238117
559249 180 18113611249329832075
573450 72 18187077321794073392
59755656 215 18341614784848162407
602551 16 18341327881364897306
67856867 119 18115592689642798708
7495541 125 18273213127565959080

> <PUBCHEM_SHAPE_MULTIPOLES>
394.86
13.58
1.36
1.12
2.54
0.13
0.09
-3.25
-0.37
-2.06
-0.02
1.68
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.043

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$