41272348
  -OEChem-04242402033D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.3734   -1.2973   -0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.6014    2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    1.2775   -0.1102 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.7522   -0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.3578    1.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    0.0302   -0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.0032   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    1.0818    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436    2.6363   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.4814   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    1.3265    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    3.7054    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.9938   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -2.0921   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.8896    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -3.1455   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -3.3420   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.3349    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    1.1636   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.7585    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -4.3956   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -4.4938   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.4628    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    2.1474   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    3.4362   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    3.2794   -1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604    0.5966   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.4072   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.5021    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    0.0391    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    1.7283    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524    2.6668   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    2.7432   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    2.3914    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    0.8173    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    0.9378    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    3.7398    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    3.6171   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    4.6854   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    0.0518   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -3.1595   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -3.4350    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -5.2934   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -5.4669   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.4938    2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    2.5931    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    2.0375   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    4.3172   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    4.0382   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
41272348

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.57
13 0.12
14 0.09
15 0.36
16 -0.15
17 -0.15
18 0.12
19 0.18
2 -0.57
20 0.63
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.45
3 -0.96
4 -0.55
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
6 -0.63
7 0.56
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
6 13 14 16 17 21 22 rings
6 18 19 23 24 25 26 rings
6 5 6 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0275C41C00000001

> <PUBCHEM_MMFF94_ENERGY>
81.1334

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18122364384706448222
10937287 8 18411701010556282749
11135609 201 18201440349931282761
11640471 11 18116142466930898990
12107183 9 18336247025917676680
12173636 292 18196362834908697878
12788726 201 17981594181010628895
12978246 48 18335985362887403141
13583140 156 17313930932079211627
138480 1 17834675993907492173
13965767 371 18187918452621601996
14020679 6 17894911802655245554
14363568 33 18193281784605973718
14790565 3 18340494477516032169
14955137 171 18191311464217369202
151778 21 18339366270963675849
15420108 30 18335965537623637884
16988056 13 17906448822955293172
17818456 19 18121481704365050720
18785283 64 18265902358599108571
1979834 28 18261123937247684613
20739085 24 18120928413471643106
21133410 127 18114185168303843764
21864079 5 18410008827885890613
22149856 69 18201158751360356209
23558518 356 18336534027785022122
23559900 14 18047761391042593259
312425 83 13542455441663698345
474 4 18340197476179623519
5048184 11 18412546539361737309
5252454 2 18131354103132895225
550186 7 17911532205040536532
6287921 2 18338519625587881309
6700243 42 16902473086892330044
7808743 9 18196092368123206984
9849439 229 18271800246476557129
9981440 41 18409442626736853643

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
9.73
6.17
1.48
9.86
4.01
0.62
-13.54
2.61
-1.23
-1.63
-0.39
-0.34
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.529

> <PUBCHEM_SHAPE_VOLUME>
277.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$