17357
  -OEChem-10091909263D

 23 24  0     1  0  0  0  0  0999 V2000
   -0.0707    2.2379    1.7239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -2.6849   -0.2049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.0284    1.7396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.1301    2.5691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    2.6756   -1.2504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -0.3853   -2.4448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    2.6406   -0.0033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.9682   -0.6348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    0.9002    0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7440   -1.1107   -0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2488    0.2787    0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7821   -1.0690   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8393   -0.3496    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.1468   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.0494   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.1524   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -2.2567   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.0544    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.9821   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.6607   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.4360   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.4567    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -3.1666   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
17357

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.43
13 0.58
16 0.29
17 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 -0.29
8 -0.29
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 9 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000043CD00000001

> <PUBCHEM_MMFF94_ENERGY>
77.4398

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18126542579756273298
11578080 2 17416990428777411504
12423570 1 14322356845651797610
13024252 1 16014431500864324414
144361 1 14736219864213892020
14817 1 12265306749115098464
16945 1 18335150811970182839
19765921 60 17460341913281868620
20511035 2 18058154051730567399
20600515 1 18125419948187881808
22112679 90 18114174186160734334
22344851 12 13168053800642988168
22344851 341 18339935907980561100
23419403 2 16548004380365485000
23559900 14 17842271459705260078
2748010 2 17988635268579757159
298252 57 17974879192626139069
3060560 45 18048604720535129965
3286 77 14708353309038784753
528886 8 17832441807675475564
54276843 12 17392207217591013390
5845 1 13829310281044379784
68419 9 18113334210916947775

> <PUBCHEM_SHAPE_MULTIPOLES>
364.81
3.45
3.21
2.15
1.84
0.47
-0.62
-0.56
1.06
1.28
0.3
-1.42
0.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.968

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$