7721337
  -OEChem-04252412253D

 33 34  0     0  0  0  0  0  0999 V2000
    6.9526   -0.8496   -0.0734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    1.8781   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    2.4036    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.4667    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.1185    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -0.0129    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.6223    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.3949    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.1169    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.3694    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    0.4295   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -1.7745    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -0.7509    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816   -0.0880    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -0.0280   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.6424    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -2.1306    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -0.2867   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.5533    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    1.7888   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    1.7462    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.6277   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -0.6476    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    1.4659    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.5194    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    0.6266   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -2.2208    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202   -0.3847    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.2857    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.1786   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -3.7168    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -2.8066    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    2.8461   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7721337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
5
32
54
22
41
26
33
50
18
43
28
21
47
16
48
17
4
25
39
49
44
6
7
35
45
15
12
10
3
51
29
20
24
13
42
40
30
53
27
52
8
38
31
36
14
34
11
37
23
46
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.63
2 -0.65
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.87
5 0.14
6 0.37
7 -0.14
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 19 anion
6 7 10 11 14 15 18 rings
6 8 9 12 13 16 17 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>
0075D17900000001

> <PUBCHEM_MMFF94_ENERGY>
61.8296

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18189059866319446508
10912923 1 17822009830746474544
11315181 36 18260267472932877892
11545043 162 18201718470459186314
11796584 16 18341333306404509750
12107183 9 17901659363426693906
12236239 1 17967534571549597940
12616971 3 17168147836603794932
13167823 11 18260266390859653570
13583140 156 17704067391556376790
13675066 3 17846214496815698080
13760787 5 16515684446657641172
14251731 8 18412263921970834820
14386348 63 17917997183077128894
15042514 8 18194403523170229739
15183329 4 17313101956663563938
15537594 2 17530962445753856754
15788980 27 18260833704620946050
17093844 174 18408880733324411432
17492 89 18120375616467533363
17844677 252 18340773727525545384
18927931 339 18341615949306227183
19489759 90 18272649030592362981
20645477 70 16415204438566431084
21033648 29 17060044939576147776
21065201 7 18412256263917571930
21267235 1 18334580187342999603
21315763 178 17748819701414640776
2297311 6 18341059604948936959
2306618 200 18202292420272109411
23402539 116 18408881832514292316
23557571 272 18272382970490661365
23559900 14 18271800250613236336
26918003 58 17775567542068557634
3004659 81 18187365437644752846
312423 11 18042415792387635525
3545911 37 18412545384173445865
4214541 1 18410011039540677789
5104073 3 18271249425151785136
5385378 56 18196662787509585203
542803 24 17458064863429023444
559249 180 18335699420885624690
573450 72 18261385663341652395
59755656 215 18341049622975702767
6327066 14 17825378593131411269

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
15.14
2.1
0.95
13.68
0.29
0.01
2.67
0.57
-4.19
-0.04
1.18
-0.09
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.97

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$