93516
  -OEChem-04232407203D

 43 43  0     1  0  0  0  0  0999 V2000
    1.9722   -0.0912    2.3924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.1738    0.4507 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2593    1.2385   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.9159   -0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -0.9671   -0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.9169    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.3838   -0.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    0.1825    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    1.2673   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    0.7137    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -1.0338   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.1139   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    2.1975    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.6439   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.6137    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.6166   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.5881   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    3.4427   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -2.3684    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -2.8525   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    2.2078   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    1.4855   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.9354   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    1.6378    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041    0.9292    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -0.0226    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -0.7466   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -1.8365    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -1.4471   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    2.4876    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.4567    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -2.6382   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    2.3587    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.8483    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.1030   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    4.2186   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    3.8485   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    3.2051   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.5949    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -2.8632   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -3.9329   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -2.6224   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -2.3551   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93516

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.48
13 0.28
14 0.08
15 0.16
16 0.16
19 0.28
2 1.49
3 -0.55
31 0.15
32 0.15
4 -0.35
5 -0.55
6 -0.62
7 -0.62
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
3 13 17 18 hydrophobe
3 6 7 12 cation
4 8 9 10 11 hydrophobe
6 6 7 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00016D4C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.8963

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17241050903137693315
10763959 59 18262797350705037853
12107183 9 18054235323595973481
12403259 415 17968094179944668821
12616971 3 18131357371650233129
12644460 14 18333449854649904752
12670546 56 17386273342910501309
12916754 54 18410856547356287415
13009979 54 17916314831539417952
13533116 47 18343580767947557803
13583140 156 17168128062621979557
13590594 115 18191877729922394984
13675066 3 17894916239234219669
13760787 5 18343300349674934461
13955234 65 18412544340628229770
14739800 52 17561072657611939344
15196674 1 18412262835576133127
15238133 3 16988290763423730995
15806764 133 18114734924285282524
17844677 252 18409735019604917317
1813 80 18127703621618574182
18186145 218 17676480649115965623
20645477 70 18408318882676993206
20832881 197 17970065543879269186
212847 35 17846499214403001379
21452121 103 18335412491669641824
21503847 285 18260827068506233160
21709351 56 18340198584312763519
2255824 54 18410009931972235658
23402539 116 16916493745542299995
23559900 14 18341044142597452298
3545911 37 18410575132060881972
474 4 17896600776815988732
5104073 3 18413393137698231091
5281201 14 18334857190720587660
59755656 215 18408325506154971460
633830 44 18260819389579591327
7364860 26 18411699898687052718
90127 26 17968096400390136385
9709674 26 18335422408401235019
9841814 1 18114171996350003458
9971528 1 18271517603453039562
9981440 41 17905323284506243944
9999458 23 18334013865407883686

> <PUBCHEM_SHAPE_MULTIPOLES>
391.72
12
2.92
1.22
8.16
0.73
-0.89
-0.15
0.85
-5.4
1
-0.1
0.13
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.894

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$