9798496
  -OEChem-04252411553D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.6243   -3.2341    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.7994    1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    0.1830    1.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -1.4432   -0.8660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.6117    0.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -2.0364   -0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    0.9379   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -0.3334   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.9620    0.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8495   -0.5696   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -0.7421   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.2964    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.9476   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -0.3183    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -2.0534    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    2.1374   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.0552    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.6728    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1110   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -2.4399   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.6508   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    1.4912   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.2953   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913   -0.0201   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4943    2.1220   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    1.3662   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.3567    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.4584   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.0782   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.4833    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    2.2074    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    1.4431    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121    0.7156   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113    1.9233   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8263    0.1980   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    0.7914    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    1.9920   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.0896    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855   -1.5283   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -2.3095    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -3.4283   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -1.7314   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.0902   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    4.0309   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    3.5395    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -0.6086   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    3.2015   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319    1.8573   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 23  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9798496

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.14
11 0.18
14 0.12
15 0.57
16 -0.29
17 -0.1
18 0.62
19 -0.14
2 -0.57
20 0.04
21 -0.15
22 -0.15
23 -0.3
24 -0.15
25 -0.15
26 -0.15
3 -0.73
36 0.37
37 0.15
38 0.15
39 0.27
4 0.03
40 0.37
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 -0.54
6 -0.57
7 0.32
8 -0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 4 donor
1 5 donor
3 4 6 20 cation
3 7 12 13 hydrophobe
5 4 6 8 11 20 rings
6 19 21 22 24 25 26 rings
6 3 5 9 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0095836000000001

> <PUBCHEM_MMFF94_ENERGY>
71.8191

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 187 18343300362227676777
11796584 16 14548723011742246871
12788726 201 17131558249720352419
13533116 47 18130225961052858606
13690498 29 18059000813925054455
14117953 113 18410576180760831540
14790565 3 18337955593645943249
15082195 135 18341621442733117172
15183329 4 17060339604946166969
15475509 35 11887682728315767652
17959699 21 18335702771054918176
1813 80 13398625052447090907
18222031 100 13973961008486723259
18608769 82 18337954627542377331
20645477 56 18114181964467982503
20715895 44 18408600362122705496
21033648 29 17023468685200093216
21521721 280 18410860945629678243
221357 26 18201429256452717153
23522609 53 17774463649917681297
23559900 14 18341898498304245626
2838139 119 17967523584754554605
3004659 81 18270960146478083126
312425 54 9295290564779636557
3472631 163 18113617919371649902
392239 28 13479428128293079725
5283173 99 18410009948703185875
53794403 172 18041850639343416956
59682541 52 17917699185467005197
59755656 215 18411985750393706764

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
16.07
2.92
1.18
10.46
0.06
0.3
-7.62
-5.49
-1.79
-0.33
-0.36
-0.18
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.077

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$