40472
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.3799    2.7182    0.0884 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.7180    0.0903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.0011   -2.4686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.0011    2.9525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.6656   -0.3045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    2.6652   -0.3055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -0.0009   -2.0027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.0001    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.0001    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.2080   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.2081   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.0004   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.0006    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -1.2079   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.2079   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.0002   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.0008    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.0000   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.0004    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.0000   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507    0.0013    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.0005    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  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  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
16 0.18
17 -0.15
18 -0.15
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 -0.18
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 18 rings
6 9 12 13 16 17 19 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>
00009E1800000001

> <PUBCHEM_MMFF94_ENERGY>
55.3464

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340772649298654919
11582403 64 17246910359363284149
11640471 11 17630911428204748488
11725454 13 17461129279281309645
12236239 1 17703795807641396251
12553582 1 18196102049285609678
13009979 54 17489594407064198710
13140716 1 18266744769827252274
13464514 151 17534048684593377941
13538477 17 17132116810090661259
14817 1 15248981372471763000
15219456 202 17967535696176992641
15309172 13 18336273456302357992
16945 1 18410860962018191344
1813 80 17914351078150404678
18186145 218 18341338859058219166
18219364 16 18119537780201953856
19010151 120 18129372726838671982
19049666 15 17676766470319907656
19422 9 17846779594121132759
19930381 70 18336829796353949209
200 152 18270957943043659775
20645476 183 17845936359118228277
20645477 70 18335697234726081278
21639500 275 18339924912864322256
22112679 90 17346883316737548177
23175994 123 18116726127042652310
232386 152 16630511934724693095
2334 1 17907023121061239734
23419403 2 17679336085076385338
23493267 7 13696164946406722753
23526113 38 17968366845336767504
23557571 272 16878235237219993741
23559900 14 16660644012651402650
23598291 2 17989211421252038437
23728640 28 15381621357321796819
25 1 18338236084642574548
2748010 2 18193575556227111250
3286 77 18261122837113207123
350125 39 17473274648194425944
474 4 17915166047994490392
495365 180 18189314866780140645
633830 44 18129122111096481597
7615 1 17775006756214352656
77492 1 17703796907232145385
8272917 22 18341625771822222483
9981440 41 15762155305545098256

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
6.44
2.54
2.05
1.31
0
0.63
0
-2.02
-3.67
-0.21
2.24
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.921

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$