155925911
  -OEChem-04242409063D

 48 51  0     0  0  0  0  0  0999 V2000
    4.8695   -0.1060   -0.6501 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -3.7809   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -0.9121    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    0.1260   -2.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -1.9213    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.5102    0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6426   -0.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    3.0299    1.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -0.1634    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -1.5791    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.3864    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -2.5069    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -0.5907    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    0.7785    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -2.6510   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    1.5208   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    0.9021    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.0289   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151    2.3868   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    1.7681    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -2.2004    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.2671   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    2.5104   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.8483   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.6100    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.6769   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    1.7489    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    3.5323    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -0.2388    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -2.0016    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -1.5290   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    0.5353   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    1.3565    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.6675    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -3.4837    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.1937    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.7028    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    1.4381   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    0.3277    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    2.9599   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0425    1.8637    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.7901    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -1.1253   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    3.1834   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.7501    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.0817   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    0.9831    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    4.5796    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  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
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155925911

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
7
70
71
101
102
11
80
61
107
99
84
86
62
95
23
103
57
59
39
93
64
14
32
105
77
82
69
55
83
74
81
63
10
17
97
43
25
48
49
89
56
28
19
9
90
12
29
46
65
68
72
108
40
113
75
96
22
73
110
78
91
51
4
98
8
26
76
52
54
31
100
67
88
18
37
94
92
60
114
111
109
50
112
2
41
36
21
13
42
47
44
104
85
27
79
5
16
34
87
3
38
20
106
35
30
58
66
33
6
24
15
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.29
12 0.3
13 0.3
14 -0.14
15 0.54
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 0.04
28 0.37
3 -0.65
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
6 0.58
7 -0.71
8 -0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 acceptor
3 7 8 28 cation
5 6 7 8 27 28 rings
6 14 16 17 19 20 23 rings
6 18 21 22 24 25 26 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
094B3D9700000001

> <PUBCHEM_MMFF94_ENERGY>
69.6491

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17676492808553659083
10556698 54 16916778540360550553
10763959 59 18408611348954750702
10864689 126 18338801100375220812
11089746 13 18411979178877901190
11399510 152 17604443967310979987
12403259 415 18340497745532424875
12422481 6 17385719184101046821
12539747 72 17822011983189969289
12623949 98 11241963759953083370
12633257 1 15430321372835884570
13561361 72 18113611279421653060
13878862 14 18189037738289124646
13911852 28 8718824289132601521
13944108 23 17981325595351995329
14223995 32 18334570196806224004
14556957 393 16845299302397333945
14739800 52 17896311438038483081
14951699 99 18042692878509462164
15510800 12 9223240619973577772
15537594 2 12179850524146387682
15979999 66 17693946193855783366
17868525 174 18411699877597435722
193927 3 10375868576170758259
20511986 3 18260257535032903567
20691028 202 18409450267747943037
20715895 44 18342455950435667224
20737093 193 14469303289634874753
21033648 29 18261393381851485836
21133410 127 17905324379644802724
21475661 188 18338516443391816932
21859007 373 18261106331907284396
23559900 14 18201447926396608318
23569914 2 17907533147711397337
249057 3 18342178826583054734
2748736 6 18410847781038373177
2838139 119 18409724045784238575
3459 39 18335126635467547704
3472631 163 18342459235785175959
3737641 26 8358261440650921956
376196 1 18410014329512786475
4112364 45 18187351113116308257
4371632 12 15911056542685979432
44317340 157 18131072636366310623
465052 167 9510873995892327931
5104073 3 18040149638830573722
56633871 153 10665242462096522977
57527585 21 16486156009283773648
60123966 16 17917723396418835334
6086070 43 18272942600835757246
6371009 1 18200872873140288752
6898599 12 18201153368928032039
7918774 8 9943523042087063757
9981440 41 18260556640655699371

> <PUBCHEM_SHAPE_MULTIPOLES>
542.54
17.88
4.11
1.41
10.33
0.74
0.25
18.27
0.75
-1.76
-0.38
-0.78
0.43
2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1160.521

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
