645183
  -OEChem-04172421563D

 34 36  0     1  0  0  0  0  0999 V2000
    1.0661    1.1333    0.2580 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -0.0573   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.3457    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.6760    0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -1.1735   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.3807   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    1.2846   -0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.5808    0.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0147   -0.3615    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    0.9926   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -1.0123   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.1265    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    0.0681    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.1276    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -0.2599   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.1298   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.2295    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.0944   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -1.0736    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    0.1928   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    1.4040    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    0.2202    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -1.0922    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2155    1.9018   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.1629   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -1.9147   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -1.2855   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    2.6796   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    2.3414    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    2.5434    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.2156    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    2.0075   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -1.9164    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432    0.3674   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645183

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
62
15
55
3
21
7
64
42
4
68
60
65
56
50
6
51
33
44
13
35
8
47
10
41
25
66
2
20
17
61
59
9
29
63
1
28
34
43
18
46
53
54
57
39
11
14
69
31
32
52
12
19
26
58
38
30
67
24
49
22
23
45
48
27
40
16
36
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.28
11 0.28
12 0.57
13 0.44
14 0.3
15 0.33
16 0.05
17 -0.15
18 0.16
19 -0.15
2 -0.56
20 0.16
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.42
5 -0.34
6 -0.34
7 -0.62
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 7 acceptor
5 1 5 6 13 15 rings
5 2 8 9 10 11 rings
6 7 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0009D83F00000005

> <PUBCHEM_MMFF94_ENERGY>
63.7826

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917990576937529507
10968037 39 18411702101504070119
11089746 13 14057003844904608732
11287383 113 18040438810535721520
11315181 36 18410296912643105529
12091667 2 17748547039346915251
12107183 9 17616251378052607024
12166972 35 18113341924699882492
12236239 1 18410856555371196032
12516196 113 18060699506847787096
12916748 109 18342182146375885960
13288520 33 18272932722162491021
13533116 47 16878214269859529346
13862211 1 18343017791738932042
1420 363 18409174306854710098
14528608 73 18411138047933970924
15196674 1 18410858728661857008
15788980 27 17603589633595434327
17492 89 18126287433356789982
17834072 33 18343018908498831990
17844677 252 18260272936094628132
19489759 90 16515404062639631397
200 152 18272650138778340961
20645477 70 18339927022199991662
21150785 3 17561078154937676524
21236236 1 18270683069632559129
21267235 1 18412271631125972818
220451 1 15339124536922124446
23035841 295 17561363998207421975
23081809 10 18131634465079897864
23402539 116 18343017770686108285
23522609 53 17914926272502173305
23536379 177 16950279594147570760
23559900 14 18337386140452724625
29717793 49 18273217461377533604
300161 21 18333726944744548186
3004659 81 18333450924713848594
3014965 18 17968371248338096826
34797466 226 16773803636284631152
3545911 37 18408325497395841598
4073 2 17604437409354737186
4214541 1 18409450249998192817
42788 4 18334577940737162186
4325135 7 18272651246584374597
4463277 17 18413110550140295897
474229 33 18413389834462243318
5104073 3 18339927008723863656
5283173 99 17968933094041974013
542803 24 13551192182105236294
59755656 215 18335705997187690174
59755656 520 17530960310786638163
7495541 125 17561358504754112704

> <PUBCHEM_SHAPE_MULTIPOLES>
383.78
15.54
1.55
0.81
3.07
0.28
-0.04
-1.6
-1.71
0.2
0.07
-0.84
0.07
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.04

> <PUBCHEM_SHAPE_VOLUME>
217.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$