50887724
  -OEChem-04252416473D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.8923   -1.4964   -1.1459 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.1103   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    2.5867   -1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.1789    1.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -4.4606    1.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    0.1226    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.6729   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -0.2879   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.3124    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.3102    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    2.0356   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.1273    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -1.8576    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.9352    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.8481    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.2979    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    0.1008   -1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3380    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944    1.1181   -1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    1.7300   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.7137   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -3.3089    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    3.9873   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -2.0322   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -3.2016   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.9417    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    0.5223    3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    3.9134    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.9299    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.3724   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.8229    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    1.4342   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441    2.5195    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.8274   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -0.0601   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    4.5720   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    4.2379   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    4.2547   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.0303   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.2582   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -4.1270   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50887724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
46
57
40
66
1
9
53
44
54
76
33
36
48
62
17
10
79
70
42
67
43
2
78
22
65
8
18
49
29
69
27
41
77
32
28
75
50
74
64
34
38
61
52
47
31
5
58
19
39
72
55
37
11
35
45
71
73
13
15
24
20
51
7
14
63
4
26
59
23
21
12
68
3
16
25
30
56
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 -0.18
11 0.08
12 0.33
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.42
22 0.49
23 0.28
24 -0.29
25 -0.3
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.56
6 0.03
7 0.08
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 8 9 12 rings
6 6 7 11 14 15 16 rings
6 8 9 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
03087C2C00000006

> <PUBCHEM_MMFF94_ENERGY>
82.364

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17968961702945323639
10498660 4 18187076308688629013
10906281 52 18343027701061817248
10930396 42 18122034583048250258
11445158 3 16961892644856231928
11477941 20 16390439412103864452
11578080 2 17316801881878346356
11640471 11 17244394694007295993
11720765 8 18272086033706044732
12035759 4 17545054701508911970
12363563 72 11815902275231543325
12788726 201 17981059522491933294
13004483 165 17984139258756120214
13083527 12 10447054227750370467
13134695 92 17846213320026528332
13149001 5 18338530697998466954
13965767 371 17168965911324536397
14341114 328 12685393854004628439
14713325 29 17614018695096417320
15163728 17 17462585102039936796
15210252 30 18117848689886714500
17134986 127 18260824908311763003
18981168 100 18114743862106872355
20465049 17 18269001899394957067
20600515 1 18337662032747462722
20626108 58 16128366043629009911
21864079 5 18113610210159113389
22907989 373 17471290029405239901
23557571 272 17468481859628679666
238 59 17487901322365674582
3380486 77 18190181196576531498
3797600 57 13840276900277194396
427121 178 12036035455220848406
474 4 18261656122423658849
633830 44 18410570678717840517
7399639 24 17549829227456958578
7808743 9 17827355797730403169
81228 2 17611477714982225419
9981440 41 17555427876246015448

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
8.14
4.58
2.07
8.51
0.96
0.17
-2.88
-5.26
-4.92
0.26
-0.75
-0.09
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.879

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$