68891122
  -OEChem-04192412253D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.6524    2.0856    0.2322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.9986   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    0.7548    1.7157 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9975    1.1740   -0.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957   -0.4750    0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    0.6298    0.4954 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.4168   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    0.3925   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.1080   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1907    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.1590    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.7780   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -1.5201   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -2.3296   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    0.7825   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -0.8840    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    1.0624   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.6041    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156    0.3691    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.4240   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -1.1964    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -1.9656   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.3891   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.3607   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.6448    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.8201   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -1.1439    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    0.5869    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
68891122

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.12
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 -0.52
5 -0.55
6 0.91
7 0.09
8 0.18
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
6 10 15 16 17 18 19 rings
6 7 8 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
041B31F200000001

> <PUBCHEM_MMFF94_ENERGY>
66.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336546126569907135
10366900 7 17632289073255671577
10912923 1 18262232326451028786
11089746 13 17274811459551028130
11132069 177 18272092682077379367
12107183 9 17686893926374369920
12236239 1 18187363246325124102
12251169 10 18408881828625279356
12390115 104 17773049565820470793
12403814 3 17968090915563840933
12596602 18 17967257502655718569
12616971 3 17894344506315427062
12633257 1 18272933825531509392
13167823 11 18261107496033338338
13533116 47 17417250914676415574
13583140 156 16200145534371774230
13675066 3 17458063754926495679
13760787 5 17530679944322316246
13897977 58 18411420635138568500
14341114 176 18409451358647991664
14341114 328 18408886248225767848
14573314 32 17418102013689813246
15375358 24 17060623308525529606
15375462 189 18040709273506370696
15537594 2 18040152907970312442
17980427 23 18272652398089700197
1813 80 17168431471891345430
18785283 64 15359124756906269964
19050596 39 18334853944205177594
19489759 90 17561080311005880187
19784866 170 18342745104244327111
200 152 18041551537683149174
20600515 1 18059309724414489769
20645477 56 18343019977929974844
20645477 70 15285628860399900704
21065198 48 18335697286793163814
21637258 2 15502383374169167521
2297311 6 18130518517155573124
23402539 116 18201993339760403957
23503953 91 18410283727568059034
23557571 272 17631745974773182295
23559900 14 17988659475505918550
25147074 1 18193567881230972757
26918003 58 17095526192758127849
2838139 119 14044643041044479131
300161 21 18409721881268160860
4214541 1 18411134757925757558
474 4 17533783968959267580
5104073 3 18337952406495003504
542803 24 18261110794552098510
573450 72 18411693326923190902
58807428 26 18339652152772355403

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
11.75
1.81
1.08
7.1
0.31
-0.17
-1.87
-2.99
-1.72
0.17
0.12
-0.09
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.794

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$