73983
  -OEChem-04262412363D

 26 27  0     1  0  0  0  0  0999 V2000
   -0.7367    2.1178    1.8330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.9498   -0.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -1.3494    2.2348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.7747    2.4065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    2.4921   -1.3214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    1.7425    0.9837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.9964   -0.3564 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.3480   -2.5766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.8566    0.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5908    0.5599   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -1.2076   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0799   -0.5850    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.1253   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.3157   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -0.8496   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    0.6271    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.4779   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.6231   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.6706    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.1209   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.2061    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.2995   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    1.3014   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    2.5343   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.2753   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.6121   -1.9243 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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.14
11 0.43
12 0.58
13 0.58
14 0.58
15 -0.28
18 -0.3
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 10 16 17 hydrophobe
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000120FF00000001

> <PUBCHEM_MMFF94_ENERGY>
116.9658

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 10870067398809779849
10948715 1 17169837660894263884
12423570 1 18336538434251870365
13024252 1 11793924729983191447
141345 1 14662445060715080265
144361 1 16604905098997732068
14817 1 12067121947177553766
15557651 10 14350517387238988644
16945 1 11466104831054812729
22344851 12 14804068506292088007
22344851 262 14455005476032887384
22344851 341 10895579268245548038
2334 1 9906508055893718902
23419403 2 12218329689901696415
2748010 2 16541560666421576895
5084963 1 17969238770990040061
54276843 12 14976609128047337157
5845 1 7940650264227553754

> <PUBCHEM_SHAPE_MULTIPOLES>
385.39
3.09
2.69
2.47
0.03
0.04
-0.32
-0.26
0.28
0.33
0.02
0.04
0.14
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.977

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$