58538937
  -OEChem-04242417113D

 65 68  0     1  0  0  0  0  0999 V2000
   -4.8346    0.7105    1.7765 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.0494   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783   -1.9231   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.5650    0.3745 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0516    1.9418   -1.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.4522   -0.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.4789   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.5667    1.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9335   -1.9341    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.5391   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -1.9662   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -0.7793   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.5723    2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.6770   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    2.1221   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.7237    2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    2.2913   -1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    2.8640   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    2.3388   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    0.7131   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    1.2217   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    2.9583    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.3457    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.2891   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.4609    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -0.8493   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.1601   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    0.1486    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -2.0521   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -3.0775    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.8617   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -3.8871    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -3.7791    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.4328    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -2.1583   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -2.7286    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.7115    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    1.3694   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.9409    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074   -2.9043   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.7526   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -0.9126   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -0.7925    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.3862    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    0.4201   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.0049   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    2.4701   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.7792   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.9393    3.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.6537    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.5757    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.6514   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    3.3298   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    0.9617   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.7928   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    3.8225    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -0.6882   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -1.9569   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    2.9502    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.3481   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -3.1885    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -2.7777   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -4.6029    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -4.4093    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850    1.1712    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 54  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 28  2  0  0  0  0
  7 65  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 55  1  0  0  0  0
 22 25  2  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58538937

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
15
34
43
2
71
32
55
53
37
28
49
30
65
35
18
21
56
16
72
29
64
27
41
24
8
59
17
14
69
66
63
57
6
67
38
54
58
25
42
22
36
3
26
13
4
23
48
46
7
40
60
20
12
5
45
62
19
11
31
68
10
50
70
39
51
9
33
52
44
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.24
10 0.27
14 0.27
17 0.3
18 0.54
19 0.09
2 -0.57
20 0.12
21 -0.15
22 -0.15
23 0.1
24 0.44
25 -0.15
26 0.63
27 -0.14
28 0.59
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
4 -0.81
5 -0.73
54 0.37
55 0.15
56 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.4
7 -0.85
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 7 acceptor
1 7 donor
6 1 6 20 23 26 28 rings
6 19 20 21 22 23 25 rings
6 27 29 30 31 32 33 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
037D3BB900000001

> <PUBCHEM_MMFF94_ENERGY>
78.2921

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18340764850139393714
1100329 8 18338237184280647087
11479125 193 15360266059098807526
12422481 6 18341899532694771839
12522641 33 17758389678904629573
12788726 201 18129680710422592509
14117953 113 18337953385895486789
14279260 333 17314224459589139866
14394314 77 18412266159517758801
14705955 166 17418097568483721208
14840074 17 18261114049594113488
15001296 14 18188769577990677276
15297060 5 18272658965041857202
15403338 16 17168412771260801875
15439362 3 17541371350737021597
15575132 122 18187641349815902029
16112460 7 18342742944356033248
17818456 19 18341615953532479790
19319366 153 17458345256585997162
20764821 26 18265356017025693214
21304304 249 18410863135493222182
21796203 349 17975455465616164016
22223350 30 18127126596550863323
3383291 50 18338799047492058011
3680242 22 18408893948690770391
392239 28 18337971034022003483
437795 70 18198927841709079582
463206 1 18115870866073835744
56638632 33 17845648273792178441
6287921 2 18126009256397692763
9896288 288 17984151352909401888

> <PUBCHEM_SHAPE_MULTIPOLES>
651.31
14.16
4.67
1.85
7.42
1.24
-0.91
2.24
-1.55
-0.86
0.41
1.12
-0.62
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1368.148

> <PUBCHEM_SHAPE_VOLUME>
366.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$