38200
  -OEChem-03232317303D

 21 23  0     0  0  0  0  0  0999 V2000
    1.3980    2.9638    0.4285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.9632   -0.4296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -3.1044   -0.0211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -3.1045    0.0216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    2.1313   -0.0259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374    2.1314    0.0270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -0.9080   -0.0383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776   -0.9078    0.0372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.3559   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3559    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9816   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.9817    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.3399   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.3399    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -1.4154   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.4154    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    0.9340   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599    0.9341    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4200   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.4201    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
12 0.14
13 0.14
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
21 0.18
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 acceptor
5 9 10 11 12 13 rings
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000953800000001

> <PUBCHEM_MMFF94_ENERGY>
66.0293

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853261105192068
10616163 171 18411983576265152670
10967382 1 18410855485908534563
1100329 8 17546727049999193320
11471102 20 18411416254234905886
11578080 2 17202179984525130227
12403259 226 18410286999774365485
12553582 1 18410845564529241294
13140716 1 18195525019890678968
14178342 30 18338782511956658504
14223421 5 18411135869963539042
14790565 3 18410864251926976737
14866123 147 17045991819574454450
15196674 1 18410575088958416480
15375462 6 18410575123365296470
15442244 35 18266740173479314626
15536298 74 18341895212284777952
16945 1 18410568491888305542
17492 89 18410292467516114395
17804303 29 18410858745836373492
1813 80 17167865261603753900
19591789 44 18410573989446418437
200 152 18060134340775428843
20510252 161 18341896251777653257
20645477 70 18273500061351138134
21267235 1 18410582785539843398
21421861 104 18114456756575886058
21501502 16 18410291414963393734
221490 88 18337678632326393954
23227448 37 18412543232225993381
2334 1 17978228592748968613
23366157 5 18113902628891517298
23402539 116 18342450440129750479
23557571 272 18272378563421510526
23558518 356 18187931753992697883
23559900 14 18269833130169867874
238 59 16092872468460950493
2748010 2 18050283962004471197
335352 9 18338798901230334004
34934 24 18410569587105017995
350125 39 18410014295178837036
4214541 1 18410856538186065089
474 4 17604153747928364660
5104073 3 18410293605407356088
59755656 215 18409448111083036414
7364860 26 18412826910673881330
7832392 63 18411979148311476306
9709674 26 18412267211594569511
9981440 41 17471851880296063264

> <PUBCHEM_SHAPE_MULTIPOLES>
441.26
9.07
3.71
0.65
0
0.01
0
0.52
0
0
0
0
-0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.718

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$