38878
  -OEChem-10171906483D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6027   -0.0396    2.8326 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.6936   -0.3732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.7029   -0.2970 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.0343   -2.3688 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.0006   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -0.0015    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.2094   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.2063   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.0199    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    0.0154   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.2044   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    1.2113   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.0136   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.0216    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.0044   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -0.0050    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.1524   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.1509   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.0299   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.0357    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.0059   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.0066    0.4025 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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <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 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000097DE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5077

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17560800983713472471
11543360 7 18339063991434097399
11582403 64 17320093857597838188
11725454 13 17534592062001322117
12236239 1 17704078382098092643
12363563 72 18046634404383210266
12500047 106 16443062811623247202
12553582 1 18124045533337357062
13009979 54 17417538999338730174
13134695 92 18335984156338242070
13296908 3 17821736026222638859
13538477 17 16917075416730533627
13581323 91 15213299776319282361
15219456 202 17968099749900092292
15342816 4 16199851969045937261
15375358 24 17676761067267062100
15375462 189 17489871565809552683
15669948 3 16630253558213923505
15842332 3 17703800197071631491
16945 1 18410863161542548270
1813 80 17842298977407257894
18186145 218 17458626666351844413
18915476 22 18334581265173705238
19049666 15 17676488293962437392
19422 9 17847063276700406143
200 152 18201434749035257391
20279233 1 17749108910883730578
204376 136 18122068860638640260
20510252 161 16588033428578391165
20645477 70 18408037394810216590
20671657 53 18267304218807814462
20693207 138 17896624866950091338
20715346 28 17821737164351899654
21065201 7 16370728127553966011
21069387 34 18272649000306383999
21499 59 18196374934258838300
21639500 275 18340488971056566352
22096605 113 18338230574141368716
22112679 90 17203058399736778032
2255824 54 18343310249574928782
228727 97 17346048877654014592
22943178 12 17894356591731016235
232386 152 16558739101244898447
23402539 116 15913326883873675244
23493267 7 13696168240419759489
23526113 38 17969213439610577250
23557571 272 17095531724565099013
23559900 14 16877940504291280190
23598291 2 17846505815625511876
2748010 2 17749122113729385994
474 4 18128538361128538664
495365 180 17677593341708092954
57096353 35 17632014264094864029
6049 1 17604446140284407293
633830 44 17913799312059830076
7615 1 17775005656729105032
77492 1 17704078382119191675
81228 2 17398396326300791328
88987 49 15792018917037444858
90316 7 16343143502648425099

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
7.35
1.95
1.94
1.47
0.01
-0.9
0.03
3.03
-4.04
0.41
2.57
-0.02
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.534

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$