52091269
  -OEChem-05042418003D

 43 46  0     0  0  0  0  0  0999 V2000
   -0.9740   -0.5258   -0.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422    1.3424    1.6815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    1.5238   -1.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.4976    0.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    3.5599    1.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    3.6912   -0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.2688   -1.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -1.2012   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.8732   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.6292    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -1.2765   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -1.0707    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.6791    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.6581   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.6137    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -0.5928   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -1.0005    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    3.0118    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.6964   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.3043    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    2.5302    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    2.8734   -1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -1.4158    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -3.1670    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -2.6754    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.3277   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8781   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.1108    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.2800   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.9885    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -0.1651   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -1.8480    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345   -1.1085    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.4236    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    0.2796   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.4212    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993    0.3183    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    1.1703    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    2.5732    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    3.3630   -2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -0.9971    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -4.1445    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -3.2543    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  2  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52091269

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 0.41
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.48
19 -0.15
2 0.03
21 0.04
22 0.47
23 -0.15
24 0.16
25 -0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
34 0.27
35 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.57
7 0.51
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 20 hydrophobe
1 4 acceptor
3 1 3 9 cation
3 2 5 21 cation
3 3 6 22 cation
5 2 5 10 18 21 rings
6 3 6 9 10 18 22 rings
6 4 11 19 23 24 25 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
031AD98500000001

> <PUBCHEM_MMFF94_ENERGY>
79.0673

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16973409814229401596
10930396 42 18052220103613755106
11578080 2 17533197898911737543
11582403 64 15289844206991170701
11640471 11 16833725615127405652
12156800 1 15262337952311492896
12160290 23 18197502818165979823
12788726 201 18336844029749084510
13004483 165 18259701181632329715
13294875 104 17339298026915738389
133893 2 17692790997870753007
13681431 1 18197231449426781127
14081887 123 18341055116281059170
14178342 30 18042396929587960902
14787075 74 17831031478218575718
14955137 171 17770246025606614511
15131766 46 16055731314067733306
15163728 17 11455075582751605587
17980427 23 17774729757453569579
20510252 161 18338792295555016055
20600515 1 18338527416643186783
20642791 239 17535781763715464511
21033648 29 17203346497986374691
22956985 138 17469311999877562466
23366157 5 17538573505685956231
23419403 2 18269816757649040741
23557571 272 18341619187590223086
23559900 14 18266753389215621622
25265897 201 10230060312155911306
3187 122 18341323448974361952
350125 39 17690013236351650887
3886686 26 17614264577753857234
392239 28 18337387249060663562
469060 322 18261118461026725728
56638632 33 18119242020037130858
57527585 21 17489009467274185496
5845 1 9832763669553900663
59025328 239 12329088430810865585
7288768 16 17698162842422497416
7399639 24 18059857260120598310
81228 2 18123777295243604719
9981440 41 17341780384906016770

> <PUBCHEM_SHAPE_MULTIPOLES>
484.6
7.95
4.33
1.93
8.47
3.61
0.01
-7.05
3.22
-3.95
0.91
0.46
1.32
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.571

> <PUBCHEM_SHAPE_VOLUME>
255.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$