51454
  -OEChem-10171907093D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.5960   -2.8095   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    2.5517   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -0.7787   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.3544   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    0.4583   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.2783    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -1.5320   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -0.6113   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.7615    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.3577    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -1.0153   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.0926   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.6617    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    0.8388    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.9154   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.1931    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    1.1817    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -0.0606    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.4354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    2.7305    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -2.9866   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -2.1480   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  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
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.08
11 0.08
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
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 -0.17
7 -0.17
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 acceptor
6 10 11 14 15 18 19 rings
6 6 7 8 9 10 11 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000C8FE00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0674

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572889982549256
10616163 171 18340207487294982806
10967382 1 18410856585414881094
11132069 177 18410289203260945248
11471102 20 18411134702212456590
11578080 2 17058634391002186059
12107183 9 17904759981721679274
12390115 104 18128552491591859569
12403259 415 18201432610331805728
12403814 3 17749106665037945237
12500047 106 18411132515821077097
13140716 1 18409164398428312570
138480 1 17329710916887479555
14790565 3 17980486650716081177
14866123 147 16903851350303336250
15196674 1 18410856512395175302
15442244 35 18338516322652684802
15536298 74 18342176644285454918
16945 1 18338798901209104646
17492 89 18410293635636566042
18186145 218 17894628115294765327
200 152 18131628980612388969
20510252 161 18271810077809249657
20645477 56 18334857191142736437
20645477 70 18270681965773099710
21065198 57 18410293601133395978
21267235 1 18410582802751315639
21421861 104 17678730138595929562
21501502 16 18410291427853570406
21709351 56 18409443691757277108
221490 88 18337679714821643850
23227448 37 18411417315049643301
23402539 116 18342168947387738037
23402655 69 18341890749434027460
23463225 33 18409449167840117764
23557571 272 18201445782684798238
23558518 356 18042690691816654984
23559900 14 18343018848970715450
2748010 2 18410857680657973950
335352 9 18266459797924392406
34934 24 18337386054711393562
350125 39 18410577318072751936
3545911 37 18412546517928689490
4214541 1 18410855447396455073
474 4 17604154838839456380
5104073 3 18409729517303295667
58051976 378 18413389856179491238
69090 78 18410853227172604695
7364860 26 18413108385798492900
77779 3 18410576167052885765
7832392 63 18410853235641057604
8809292 202 18334297612443340979
9709674 26 18413112744647284959
9981440 41 17251747253196769280

> <PUBCHEM_SHAPE_MULTIPOLES>
388.62
10.04
2.71
0.62
1.8
0.03
0
1.72
0
-1.16
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.909

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$