22795084
  -OEChem-04252407083D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.3495   -0.3585    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.0260    0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.5231   -1.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -2.6757    0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.4927    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    3.0707   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -4.1179   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.4467    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.8295   -0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.9349    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.7676   -0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.9816   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3904    1.2860   -0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7085   -0.2914    0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3622    0.7924    0.5283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9881   -1.5636   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    1.3464    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    3.0102   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -1.1865   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -3.9056    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    4.0328    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.2669   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -4.9803    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.8147   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    2.3407   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.2574    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.5463    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.6726   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -1.5406   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.8516   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -2.2004   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    3.5647    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    4.8188    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150    4.4850    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -4.8426    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -5.9568    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -4.9551    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.7184   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.1956   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22795084

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.66
11 -0.85
12 0.28
13 0.28
14 0.28
15 0.58
16 0.28
17 0.84
18 0.66
19 0.39
2 -0.43
20 0.66
21 0.06
22 0.5
23 0.06
3 -0.68
30 0.4
31 0.06
38 0.4
39 0.4
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 -0.3
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 donor
1 11 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 1 12 13 14 15 rings
6 8 9 10 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
015BD34C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.5853

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.876

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18269000777786267622
12173636 292 18338511937501865637
12500047 106 18337673014509047316
12549972 3 17845919806419901392
12553582 1 17688044410373892467
12788726 201 18338781403966417731
13004483 165 18196925797900274215
13140716 1 18194129744231159523
13544653 18 17907579481754841226
13690498 29 18196957641293871902
138480 1 16896802363724425635
14178342 30 18337092549942653024
15042514 8 18336835315798628291
15664445 248 17331708123470709517
15927050 60 18124599682802555591
17539 30 18339635754381198671
17859628 70 16751290306271483683
17859628 97 17976257928810759010
19930381 70 17329712016098407570
20286276 3 18339650031348239076
20645477 70 16679767075311902975
21033648 29 18340482253517447089
21120745 212 17977409413790077565
21665056 4 18337669711536784783
221490 88 18197503024962855714
23419403 2 16459338027661753165
23557571 272 18119511387411180888
23558518 356 18261393416237916480
23559900 14 18268421511647571256
3084891 72 18052252899857400152
3091708 16 9127661203609674299
3380486 145 18122071072546421457
458136 41 17833271922254975745
532947 4 17764593118458387855
5385378 56 17691414005733986217
633830 44 17841148849125979821
6443956 14 17760082217729401367
7399639 24 17767956894412043544
77188 2 17834678571278077731
81228 2 18115024233445994289
9709674 26 18343300396624305686
9981440 41 17054095580953783568

> <PUBCHEM_SHAPE_MULTIPOLES>
412.32
7.55
5.95
1.08
9.88
7.06
0.23
-3.75
0.42
-9.55
-1.01
-0.45
-0.02
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.437

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$