58291245
  -OEChem-04252410023D

 31 33  0     0  0  0  0  0  0999 V2000
    2.4884   -1.6915    0.0131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.1063    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.8347   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.7083    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.0531    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.5601    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -0.3919   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    0.8210    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.2247    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -2.3592   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -0.4420   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.0249   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.7020    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8366   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    0.7638   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.9823   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -2.0080    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.8545   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    1.6817    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    2.4916   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.7950    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -3.0462   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -1.3897   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    2.9824   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -3.8514   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.3860    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167    0.7473   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.9101   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    1.6186    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909    3.0986    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    2.5748   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
58291245

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.71
19 -0.14
2 -0.23
20 -0.3
21 0.15
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
30 0.15
31 0.15
4 -0.57
5 0.05
6 0.33
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 6 7 8 rings
6 5 9 10 13 14 17 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0379742D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9692

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411138060476124331
11089746 13 18272081712968437976
11595378 159 16298654006709132724
12107183 9 18263917744674979082
12390115 104 18341629117670369955
12403259 415 18337967709606156507
12500047 106 18342737459308054658
12788726 201 17631455574807153153
13073987 5 18262797496992408098
13103583 49 12035735254566607237
13402501 40 18335419028642067181
13675066 3 18041005063393054410
13785724 45 17689151210714670746
14576447 43 10231759985591729088
14767858 380 18201704156071777589
14790565 3 18268997496758644969
15188451 53 15068922901093834705
15196674 1 18339363067186968426
15238133 3 17313397707462427948
17834072 32 18411138043222259101
20281389 69 18260266334856481577
20645477 56 18334296457302418287
20715895 44 18339923710199905785
21033648 29 18340481257100254512
21054139 6 11743846854821964532
21236236 1 18412544349503325327
21267235 1 18268441315905647514
21279426 13 18271535225756602846
21304253 335 18333456451856957980
21421861 104 17822840980397016434
21709351 56 18339922735890650172
22950370 63 8862933996745668015
23227448 37 18339924917127576375
23402539 116 18202842158162530564
23402655 69 18412262865667297430
23559900 14 18202570558170610942
268830 7 17895181260391705312
270888 7 18338796711435699369
283562 15 18191581059494316131
2838139 119 18336540534839115797
293599 30 18410857637871850689
314194 84 8574126359883663177
335352 9 18411420571241677510
34934 24 18408319978014966666
350125 39 18268715081515879635
3545911 37 18341055193743288906
4214541 1 18339926025529831778
474 4 18269837523926381251
5104073 3 18260542364225806522
543358 83 18410575072522248490
559249 180 18412543224095553034
56616090 46 18410300189803548102
59682541 35 18187661189578332193
59755656 215 18341902836162880732
6327066 14 18408881815925526709
633830 44 17749670804987483650
77188 2 17328588835428336659
77779 3 18339927146848767794
7970288 3 8862645894651153537

> <PUBCHEM_SHAPE_MULTIPOLES>
398.72
13.27
2.84
0.75
0.97
0.46
-0.04
-11.24
-0.37
1.97
-0.3
0.47
-0.04
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.568

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$