34903263
  -OEChem-05032421343D

 32 34  0     0  0  0  0  0  0999 V2000
    6.6925    1.9853    0.0040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -1.8072   -0.0071 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    0.7681    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.7201   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    0.4404    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.9297   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.3298    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.6255    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -0.3863    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.7105    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883    0.4617   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.3513    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   -1.4186   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.6007   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.5686    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    0.5186   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.4868    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    0.8715    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -0.4960   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0770    0.3735   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.7184    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    2.4194    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -2.4849   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.6442   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.5871    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    0.4979   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    0.4412    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -0.8688   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3911   -0.6749   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037    0.8585    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5006    0.8761   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 21  3  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903263

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.18
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
20 0.14
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.56
5 0.23
6 0.04
7 0.33
8 0.03
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
021494DF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.7876

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821727273775894768
10411042 1 17906453230779369446
10595046 47 18131349691879514045
10906281 52 17988940967103282904
11089746 13 17704069612450218264
11796584 16 13542455467069349252
12107183 9 17194334676887199091
12236239 1 17918274221421226913
12403259 415 18114741534171359517
12730499 353 18334298643515021298
12788726 201 17274834501586660120
12916748 109 18411139099863523628
13533116 47 17988642948429798578
13583140 156 17385725798566882321
13631057 29 18198335350997041055
15183329 4 16200155391126350845
15196674 1 18410856603460218854
17844677 252 18335705983595802612
17980427 23 17969221321160299006
18335252 98 18339647836382859947
19784866 140 11167945744666129767
200 152 18201153270069534569
20281389 69 18259700099511463740
20645477 56 18260824925438891276
20645477 70 18340487755934457534
21033648 144 18270105933243832316
21033648 29 18188192248202458285
21033650 10 16629150722271184320
21150785 3 15123510337566232656
21236236 1 18340485673017958079
21267235 1 18339646629744703222
220451 1 16702302343152511039
22224240 67 18040714792032956955
23198884 109 17132120147132615501
23402539 116 18060698360365760353
23402655 69 18273213136503884326
23536379 177 16272210760371005111
23559900 14 18200868591121301824
29717793 49 17417818327432647220
300161 21 18410570717409287184
335352 9 18411985746346938750
34797466 226 14620790531281018088
34934 24 18408880759236717666
3545911 37 18409450297738354436
4073 2 18187088394446973418
4340502 62 17022904527648478442
5104073 3 18336541724966920650
542803 24 17632858615915365736
59682541 35 18114470050063883617
59755656 520 18412541020735028543

> <PUBCHEM_SHAPE_MULTIPOLES>
427.93
16.98
1.85
0.9
1.36
0.86
0
-7.29
-0.02
-1.95
-0.01
1.17
-0.15
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.978

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$