57221264
  -OEChem-10111919093D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.6615    0.0008   -2.5540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.1526   -2.5631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504   -2.7871    0.2133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -2.5177    0.2013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136    2.5897    0.3330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    0.5747    0.3577 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    0.0166    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.1491    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.0548    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.2174    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    0.0468   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    0.0527    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.1130   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.1190    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.2749    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    1.1406    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.9316    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.4768    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0252    1.1161    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.2996    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.8213    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.5872    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006   -0.1040    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.4380    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.0292    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.1456    2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    2.0955    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3844    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246   -2.2416    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -1.7160    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    2.5750    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -0.1384    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 29  1  0  0  0  0
 21 24  2  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57221264

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
12
11
5
9
10
8
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.18
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
6 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 17 18 21 22 24 rings
6 7 8 11 12 13 14 rings
6 9 15 16 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0369209000000001

> <PUBCHEM_MMFF94_ENERGY>
75.2809

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 13614521852958260790
10595046 47 18337672013581006049
10906281 52 17096105652934879198
11315181 36 18114181973353257793
11370993 144 18408602531033730303
11370993 70 18410856568325358515
12011746 2 15123788474720059096
12107183 9 17763466110433665547
12236239 1 17846777425811234616
12467345 10 18410575084710610419
12788726 201 17417816076041629139
13140716 1 15647634378514304137
13583140 156 18130786806250427611
13760787 19 18273493494056004742
13911987 19 16559029377000267953
14341114 176 18412268328396413976
14849402 71 18042692887210647196
15048467 5 18409448068075581408
15238133 3 18335713723153458357
15788980 27 17846497045233539404
15849732 13 17821727252564633671
17349148 13 14634864249777349354
17844677 252 18411426149776655313
1813 80 16732988600060681223
19141452 34 18040716986877711811
19489759 90 18343021108044327049
21033648 29 17703495654015810137
21859007 373 17534055277758860469
22182313 1 16806433717696184551
22224240 67 18186515545273883994
23402539 116 18342172267851131733
23522609 53 17604733113321060628
23536379 177 18410011026671522632
23559900 14 18341045302380839664
23569914 152 13464541655249497257
23569914 2 17619011383809499225
23569943 247 17024860464287256450
300161 21 18411978048668038435
314173 85 16732985314716420845
34797466 226 18059306460048999124
3545911 37 18411700993344680600
3633792 109 18041547101963108175
4073 2 18114186380074411978
4214541 1 18410575093611800857
4340502 62 18341337750883245294
5104073 3 18261679177655123819
58260988 114 15864649378920684595
59755656 215 18409170991820660298
7226269 152 18059859429025802841
8272917 22 18342740672471015310
9971528 1 17603870000697403740

> <PUBCHEM_SHAPE_MULTIPOLES>
505.13
14.93
2.07
1.5
5.59
0.7
1.35
-4.75
-3.75
-1.7
-0.38
-0.07
-0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.206

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$