8268
  -OEChem-04252404503D

 29 30  0     0  0  0  0  0  0999 V2000
    0.0953   -2.2287   -2.0560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -3.4743    0.3198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -3.0676    0.1343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    2.2731   -0.3248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.4847   -0.5302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -1.2077    1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -0.8662    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.0855    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.0092    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -2.2934   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    1.0447    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.5560   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -0.4864   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.1570    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.7741    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.3345   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    0.2431   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.9356    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    1.3734   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.5244   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    1.3743    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.4539   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -1.3690   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.2850    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -1.7991    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    2.6525    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.7941   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -0.0855   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    1.0740    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 0.87
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.29
20 0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
4 -0.18
5 -0.18
6 -0.68
7 0.57
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 6 donor
6 8 11 13 15 17 19 rings
6 9 12 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000204C00000001

> <PUBCHEM_MMFF94_ENERGY>
70.5694

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18202279195720404889
10948715 1 18410854373564895518
11640471 11 18114177600818321428
12138202 97 17845095245644791558
12173636 292 18121775295070035022
12293681 160 17989208135570889817
12500047 106 18270120257486940492
12633257 1 14851609920172712684
12788726 201 17975406133679784994
12892183 10 14924212803274202581
13134695 92 17828765032308129710
13140716 1 18336830767285843579
13583140 156 16950839331629309873
13681431 1 17695080898144206678
14142880 1 17825099556861933844
14181834 199 18055075350237059190
15163728 17 18337690649328669844
15342168 16 18333449824807017437
15534591 1 18189335847874541304
15906896 17 18043254749808783586
16752209 62 18050839215725079958
167882 2 18411424973572729750
16945 1 18266178516337507659
1741750 31 18338236080421330400
1813 80 17550673214163692054
18186145 218 17131555028220671024
18981168 100 18117589286683342163
19765921 60 18343015571725935499
20510252 161 18052263091798767842
20645476 183 18335979882233865492
21524375 3 18341890779461784184
21731516 1 9727637193568385548
21756936 100 16663487521677961484
22149856 69 18200876164019095849
2255824 54 18123753050174453963
22907989 373 17982467188668001764
23402539 116 18200869703064105340
23419403 2 17477825264586316182
23557571 272 17838623614893838608
23558518 356 18114465668322340722
23559900 14 17986097527076341731
298252 57 18411698824417669344
305870 269 18411138004667819174
394222 165 18261099726247349723
4340502 62 18041285375172080425
474 4 18335701590076074993
5845 1 16973947419649620878
7364860 26 17984978202727252611
81228 2 17624137500285314114
81539 233 18338513032850115389
84936 182 18200029534367624368
9981440 41 18338231678090259202
9999458 23 18116715110356988815

> <PUBCHEM_SHAPE_MULTIPOLES>
415.07
7.38
3.6
1.43
1.56
2.87
-0.14
-9.16
-1.11
-0.39
-0.3
-0.32
0.32
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.57

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$