55102
  -OEChem-05181311273D

 21 23  0     0  0  0  0  0  0999 V2000
   -1.5700    2.9148    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    3.1353   -0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -2.8425   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.2374   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.7708    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.3163   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146    0.4225    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.8828    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    1.2227   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    1.4787    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.5772    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.2167    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.7182   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    1.1738    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -0.6578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1510    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -2.6488    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    1.4024   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.9648    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.3445    0.0000 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 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000D73E00000001

> <PUBCHEM_MMFF94_ENERGY>
47.193

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338517430496251943
10608611 8 18410289207350463461
10967382 1 18338516464143791492
11471102 20 18338232772974622663
12032990 46 18339364050349623670
12403259 226 18409162178046511685
13140716 1 17978786032554833088
13583140 156 14332560030037404919
138480 1 14591803633248692032
14144814 61 18411136918051675418
14790565 3 17905058297371652405
15042514 8 17905609895588619875
15196674 1 18410856538281082085
15375462 6 18410013277176259199
15442244 35 18266741277375489554
15536298 74 18343021116069836994
16945 1 18338799017399945030
17492 89 18410854317915709891
200 152 18202274819411870351
20510252 161 18341894061033199897
20559304 39 18409729590655465824
20645477 70 18409725179777359175
21267235 1 18411146843663431358
21501502 16 18339366266357192793
221490 88 18408610257442661851
2255824 54 18265335186834870324
2334 1 17617941778158823584
23402539 116 18271799151423043551
23463225 33 18410856563945312918
23558518 356 18262808354400563889
23559900 14 18339635655480763266
2748010 2 18339919290973632476
335352 9 18122624951170184861
350125 39 18410858767285199936
5104073 3 18411699850936095603
54173680 148 17978510832530512354
7364860 26 18340487880271919296
7832392 63 18195245507735348704
8809292 202 18191592947266523634
9709674 26 18409452500635175267

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
6.74
3.25
0.62
3.57
1.43
0
-3.18
0
-1.31
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.681

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$