58154685
  -OEChem-04252411583D

 35 38  0     0  0  0  0  0  0999 V2000
   -2.9739    2.1255   -1.5635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -1.1948    1.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.4828    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -0.0624   -0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    2.9076    1.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    1.3488    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    2.5052    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.7654    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -2.7953   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -2.1078    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.1927   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -2.4512   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -4.1234   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.1304   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -3.4281    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.2026    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -4.4374   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.0867    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.1710   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.6190    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    3.5073   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    1.0391   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    3.8206    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    3.0116   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.2110   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -4.9211   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -0.8654   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -3.6802    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -5.4647   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.9022   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.9166    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.0858   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    4.2791   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    4.8483    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    3.9152   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58154685

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
33
26
30
36
28
32
10
18
9
25
29
27
35
31
20
11
14
21
23
34
16
17
8
24
6
15
22
4
19
2
3
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.09
11 0.31
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 -0.15
18 0.54
19 -0.15
2 -0.57
20 0.16
21 -0.15
22 0.44
23 0.16
24 0.23
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.49
5 -0.62
6 -0.34
7 -0.34
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
5 1 6 7 22 24 rings
6 3 8 9 11 12 14 rings
6 5 16 19 20 21 23 rings
6 8 9 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03775EBD00000001

> <PUBCHEM_MMFF94_ENERGY>
71.9182

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18051730837697140153
10670039 82 17616826865264407412
10871710 139 17327190247382459885
11370993 70 18410847798017964137
11595378 159 17185283974494682328
12100795 323 18261955253373204861
12107183 9 18264751286585127752
12156800 1 14386138450154094330
12788726 201 17909240796917166567
13134695 92 17762893269366142751
13140716 1 18409165489307885586
13402501 40 18044379314064894213
138480 1 17906732497076630093
14117953 113 17762059135140553591
14142880 1 17622177079732776795
14466204 15 18265327309854469114
15081414 286 17981049604557274284
151778 21 18336283266071550181
15210252 30 17610643928801558732
15420108 30 18197472113788022378
15961568 22 16466709235182721404
17974551 9 17168140083676370514
19930381 70 18337953381680003889
20567600 299 18123464973680015637
21041028 32 17112125244972370951
21860390 5 18055353535326538821
221357 26 17470727707176621909
23558518 356 18335416932302218795
238 59 17827883323077690149
3014063 31 17256243744341405013
3117164 225 18195219309416357184
350125 39 18339094794460022074
469060 322 17113556255066606210
474 4 18268420257553985489
5939293 188 18194397797340052930
6287921 2 18335431140639116085
6443956 14 17905611003758890596
7399639 24 18336838601369456227
90316 7 17473539634701808714
9862522 239 18123177159552998712
9981440 41 18339346569916995737

> <PUBCHEM_SHAPE_MULTIPOLES>
466.98
7.1
6.65
1.05
6.02
1.94
0.04
-8.6
0.44
-2.65
-0.52
0.4
-0.37
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.671

> <PUBCHEM_SHAPE_VOLUME>
253.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$