5564
  -OEChem-04182422093D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.9929    2.6476    1.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -1.2993    1.2086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.7896    0.3951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.1637   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    0.5101   -2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.5912   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.4855   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.2636   -1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.3342    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    1.0681    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.7824   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.3210   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.2503    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    0.3617    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -1.4885   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.5780    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -0.9166    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.5915    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.2373   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.5762   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -0.4429    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    0.8067    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -2.4828   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.2175   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
11
3
2
7
12
9
6
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
3 -0.18
4 -0.17
5 -0.53
6 0.08
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 donor
6 6 8 9 12 13 16 rings
6 7 10 11 14 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>
3

> <PUBCHEM_CONFORMER_ID>
000015BC00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9398

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14458612900684903177
11046707 91 18260822674860138882
11132069 177 17346602989065744639
11578080 2 17969762202892284732
12236239 1 18113620083744990613
12251169 10 17203602730954164746
12633257 1 17060331976356606507
12892183 10 18201144465508085706
13581323 91 18343301465728160374
13583140 156 17702359798748983642
14178342 30 18270404867019377529
14420673 8 17767127506141698702
14576447 43 17095234805376868842
15219456 202 16558752286757508828
15653759 3 17632294566513529424
15885798 251 18271811276257975875
16752209 62 18408595955834218143
16945 1 18273221876356214725
17804303 29 18131638880453945053
1813 80 17749957635778109958
18186145 218 13334726947484469949
18219364 16 15769479972329369672
18222031 100 17987524878522493983
19049666 15 16986889933959722309
19422 9 18114188522703571972
19784866 240 17822007601352765675
200 152 17095239215775115713
20279233 1 17274820238000054837
20361792 2 17967524696760486229
204376 136 14836107893448397574
20645477 70 16515684476421985182
20871999 31 12901539118511119559
21650355 55 18201993361398699025
21713013 43 15864067710861924603
22112679 90 18188502284664045724
22646028 28 18113897169286503267
232386 152 18410571803450489670
23366157 5 17762898067419657293
23503958 8 18338513036860434962
23557571 272 17775016647867283640
23559900 14 17702401562742152740
23598291 2 17895208653324081940
2838139 119 13397251672926336539
3060560 45 15285351860220241634
312423 11 18261968404636515148
33382 64 17023760055886839251
465052 167 18115035233332395755
474 4 17680440136722782268
6049 1 16988298481448657060
77492 1 18041574571460940828
90316 7 18343308059120671265

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
8.82
1.84
1.54
1.16
0.83
-0.48
-4.92
3.31
-2.22
0.44
1.55
-0.01
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.971

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$