146152932
  -OEChem-06142410163D

 54 56  0     1  0  0  0  0  0999 V2000
   -5.2631    1.7713    0.5506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.5842   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6145    1.8288    1.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -2.4426   -0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    0.1116    0.0709 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.1843    1.3626   -2.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    2.0215   -1.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -1.1330    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2501    0.6422   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7307    2.0299   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.2225   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1521    0.0577    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    0.9164   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -0.4606    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -0.3242   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516    1.2391    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.1217   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -0.1422    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -1.3285   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -2.1570    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1705   -1.5594    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.6916    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -1.8780   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.4212    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -1.3668   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -2.9968    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.7758    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    1.0626    2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430    0.7016   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    2.5745   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4495    2.6285    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -1.2873   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    0.0398   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6326   -0.0511    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0239    0.7003    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5173   -0.9315   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385   -1.1460   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.6562   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.0673    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    2.3089    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.1941    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    0.6772   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    0.5163    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.6056   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.8314   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.4307    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -2.5530   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076    0.5884   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.6497    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.2129    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.3867    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -3.7684    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -3.4979    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2814    1.3171    3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152932

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
48
75
61
21
54
69
70
77
43
82
40
28
91
26
84
10
31
62
56
16
33
83
17
64
4
36
66
45
87
86
74
3
88
27
60
41
63
72
13
90
11
73
85
49
42
38
7
15
14
50
19
59
57
51
53
1
12
35
44
22
55
89
29
58
5
67
32
9
24
46
34
25
20
47
65
71
37
79
6
8
78
80
76
68
23
52
81
30
39
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.33
10 0.11
11 0.36
13 0.23
14 0.2
15 0.09
16 0.09
17 0.06
18 -0.15
19 -0.15
2 -0.65
20 0.44
21 -0.14
22 -0.15
23 -0.15
24 0.2
25 0.57
27 -0.2
28 -0.18
3 -0.65
4 -0.57
43 0.15
44 0.15
46 0.15
47 0.15
5 -0.69
50 0.37
54 0.18
6 -0.21
7 -0.21
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
5 1 5 9 10 11 rings
6 14 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61DE400000002

> <PUBCHEM_MMFF94_ENERGY>
62.4698

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16443353091098331063
10280341 67 18271236115249348065
10319926 262 13695867008789068823
10429389 143 17346309454290411280
10692045 39 17167578272638504706
11456790 92 17822006519464235632
11475781 23 17989492931353300604
117089 54 8573618390013105716
12107183 9 17749101232584901554
12144603 126 11455900199213349435
12592606 108 9943515294694146189
12778500 126 17240196643603008144
12838862 33 18337377288852240093
13383668 251 17240758463300302866
13422730 43 18334010631787983811
13673619 4 9367348119989460406
13685833 64 10159699075322331102
13782708 43 11887672827809338823
14347424 109 17168141283053777284
14556957 393 14620527765181869090
15183329 4 18411427206254240084
15301273 46 12829483749392689002
15350500 185 17203317945628379224
15419008 145 17531515500266879644
15684393 108 13686302374382282884
15776043 110 16733249181108160840
18393751 57 17531254963229037875
19302320 297 17967821573996901076
195137 95 18343292674890455136
20511986 3 18273491261264030078
20554085 129 18272641369025303066
21150785 3 14764628625278225802
21267235 1 8430315753217979454
21585481 151 12179850493723648120
21591340 7 18114174267728624834
21774942 28 17917153814936097440
2748736 6 18334299777096250332
2838139 119 18341611555480453342
3146122 72 15625927803575168530
3178227 256 15864061084687086760
44249763 50 17989201590404116694
445580 126 18187079551008674390
44880568 143 16200165257025297008
474113 269 12468931961359093945
4756326 101 16701722935960623874
5028188 123 16343978123349653909
50677037 204 18129676204986322280
5265222 85 17203607095305888399
5372103 7 16844999235176871408
5385378 56 17967808319917774842
543368 44 18411421688096399167
5470011 282 14620799297293645796
5937810 71 16845299306787116977
999808 66 11169912771248029744

> <PUBCHEM_SHAPE_MULTIPOLES>
542.54
27.03
2.63
1.81
22.37
0.57
-0.34
-19.9
-4.98
-0.96
-0.16
3.76
-0.62
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.331

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
