38036
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    1.3313    2.4752    0.5456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.6086    2.1893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    0.1362   -0.6519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -0.1086   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.1818   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.3591    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    0.2127   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    0.9305    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.4084   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -0.2883    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.2834   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    0.8164    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -1.5225   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455    0.0330   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -0.4102    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.6094    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    0.4112   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -2.2879   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    0.5353   -2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.6731    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -2.4774   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -0.4991    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38036

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000949400000001

> <PUBCHEM_MMFF94_ENERGY>
43.4501

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272651242737799910
10366900 7 18113613486896750653
11471102 20 18413102870902092988
11615757 297 18131351937978624295
12236239 1 17275382110085444358
124424 183 18114455699976760528
13134695 92 18341323440484751292
13296908 3 17603591862789047091
13538477 17 16773222002685064663
13581323 91 15791723092516911084
14144814 61 17632857520867477886
14993402 34 17632857538158123564
15219456 202 18114464547546158052
15653759 3 17603586343661087240
15669948 3 15430033266729972483
15775835 57 16486983881394271506
16945 1 18343025518627677696
17357990 137 17059515030621836065
17844478 74 18186805772629169564
1813 80 17702118988818082846
18175812 5 17967816071731817967
18186145 218 18041547075649822797
19049666 15 17969775294004323300
19422 9 17132117926698022110
200 152 18131062740919805847
20201158 50 18261108552294502290
20279233 1 18040716956707289754
20645476 183 17417240056745331957
20645477 70 18339636742139508230
20715346 28 17968382341773943875
21639500 275 18199456830801832348
22112679 90 16917353661871083176
23048698 100 17846494841883642030
23175994 123 18336267855928806620
23402539 116 14117506624318323661
23526113 38 18115018606880425098
23557571 272 17096097998733614264
23559900 14 17167863033022512066
23598291 2 17489321736680332218
2748010 2 16589440889455930711
474 4 17558533949687894248
6049 1 18040441013690628341
69090 78 18261384564252426927
6992083 37 17561082496896431108
77492 1 17275102838390007262
81228 2 18050570634440658648
8272917 22 18059298647767232039
9981440 41 16264854169178562768

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
7.58
1.51
1.45
1.7
0.69
-0.33
-1.01
-0.39
-1.53
-0.24
1.78
-0.11
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.867

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$