43004
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6472    0.0214    2.4097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.7379   -0.2194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -2.7415   -0.1794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    0.0165    2.0522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -0.0067   -0.8973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4216    0.0016    0.1370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.0028   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.0017   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.0068    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.0137   -1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.2067   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.2093   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.0056    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.0150   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    1.2075   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -1.2082   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -0.0053   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    0.0001    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -0.0212   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.0234   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.1485   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553   -2.1484    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43004

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 17 rings
6 8 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000A7FC00000001

> <PUBCHEM_MMFF94_ENERGY>
51.0308

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748816428301550877
11471102 20 18408880741766574956
11640471 11 17560257850417259129
12119455 92 18187361043233929962
12236239 1 17703788119649956062
124424 183 17749106694981383720
12592029 89 18335409149821335459
13140716 1 18266171924295567720
13538477 17 17417801898650055071
13581323 91 15502375646942785314
13583140 156 18272104768611346673
13911987 19 18261685847892113750
13965767 371 16984378640996752873
14115302 16 17703499008632824039
14386348 63 17748547030371949655
15207287 21 17821447954202795474
15219456 202 17822014241287484453
15309172 13 18408889550829050690
16945 1 18410581681769768911
1813 80 18129395834369386508
18175812 5 17531248391359057735
18186145 218 18343585170088296924
18219364 16 18334297586520250874
19049666 15 17604987014200827151
200 152 18343295964207370221
20279233 1 17749109971941314111
20344682 1 17821722827846297590
20645477 70 18263353716115092887
23175994 123 18186523193999111172
23184049 59 18411139156104241356
23402539 116 18202277005391857972
23493267 7 17240473677061431604
23526113 38 17822283527131074483
23557571 272 16877937192211995855
23558518 356 17682395850143935548
23559900 14 16515684408251134802
23598291 2 17916878906505023991
23728640 28 15166568968987919923
2748010 2 18123189276061591412
3286 77 18115319997820953873
350125 39 17688597477923738988
4340502 62 18270698523299287403
474 4 17844516915498386296
568465 68 18041857171898171298
69090 78 18040428919447922611
77492 1 17775567541504081119
81228 2 16607984835610480986
8272917 22 18270120106946827111

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.33
1.83
1.66
1.19
0.01
-0.77
0
0.18
1.46
0.21
-2.11
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.84

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$