22573689
  -OEChem-04232420373D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6242   -1.6025    0.3242 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -2.5789   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    1.0928    1.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.3646    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    0.5063    2.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    0.6616   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.1838   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -0.2103   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190    2.1298   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.2036    0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2226   -0.0205    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863    2.2926    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.7657    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.5567   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.5679   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -2.4311   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.7149    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -2.4413   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.7251    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.5884    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    0.0850   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    0.9362    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.5444   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    2.2467    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.8549   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    2.7060   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    0.6033   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.9488   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -0.6921   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863    0.0531   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -1.2672   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538    2.7078   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    2.5690   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -1.1918    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2221    0.1637    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -0.9530    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    3.1513    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    2.5633    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.6872    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.3103    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.4668    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -3.0994   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.0506    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -3.1197   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.0609    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -0.0995   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    2.9216    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    2.2123   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    3.7263   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -0.4395    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    1.1404    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  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
 10 13  1  0  0  0  0
 10 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
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  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  END
> <PUBCHEM_COMPOUND_CID>
22573689

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
90
94
12
44
104
52
103
86
67
99
92
95
58
48
39
9
113
88
66
96
83
85
32
55
102
29
51
42
4
30
110
78
87
19
46
105
71
82
23
84
28
69
114
47
97
35
41
63
108
70
80
60
64
68
57
98
62
81
13
49
106
37
89
33
112
77
100
79
93
11
10
107
31
27
45
72
61
76
18
34
1
43
111
75
50
73
109
65
36
40
38
5
16
59
91
21
56
26
101
22
3
7
53
74
6
54
24
25
17
15
14
2
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
10 0.3
11 0.27
12 0.27
13 0.27
14 0.54
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.1
21 0.1
22 0.1
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.81
4 -0.73
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.4
51 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 4 donor
1 5 cation
1 5 donor
6 15 16 17 18 19 20 rings
6 21 22 23 24 25 26 rings
9 3 6 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0158727900000008

> <PUBCHEM_MMFF94_ENERGY>
85.9361

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676490574500309811
10319926 262 14345788314771535111
10554248 39 18200301105323928039
10622 236 11598912491923435556
10638233 991 18343021094853801225
10673678 19 18342182171818798094
117089 54 8068658913345104704
11796584 16 12607395560024109407
12422481 6 17385720301019475324
13690498 29 17201630284783843815
13782708 43 10519982639054613345
13911852 28 9006788570363839476
14211702 104 9294985982700291237
14347332 77 10015591592338916690
14528608 73 17917707993885558362
14790565 3 18340773632898971777
15183329 4 15554448487585322737
15348495 7 16805610286771579600
15352257 5 12247673885752342509
15419008 145 17822837681920615960
16760501 71 18187650227434207709
17134984 74 12679455400910337668
17810953 82 18408042918855259180
17913733 40 16443335460336962291
18335252 114 18411418393840685262
18393751 57 18186806851452197827
18608769 82 18271805787448741643
19958102 18 13830127269929134101
20058555 10 18409730677129717717
20281389 69 18334293149966701275
20567600 234 17894636980133794151
20691028 202 18341334371350755625
20715895 44 18412261744949806474
21033648 29 17531525378833344495
21033650 10 15553902009011421475
21298829 104 18411135883608732948
21315764 119 13398638229728365217
21599406 157 15052015662631341685
21641784 216 17417821594995899072
23559900 14 11599711875251848327
249057 3 18411703145973310470
25122255 55 11095887059870201149
25269216 80 16271349933377800877
2748736 6 18411695500086997916
2838139 119 18410288107981059284
2916195 48 18186802457172957795
312425 54 15430034374726339224
328310 630 18272375239739640497
3472631 163 18271249421457892292
3680242 22 18040148527061485484
397830 11 17531540870063242595
44317340 157 17988372468094527951
5104073 3 17676484008170820850
5364581 5 17822304530196807193
543368 44 18273213097796411501
59682541 52 16128381415496271548
6898599 12 18129099103157416838
7970288 3 9294994761444366397

> <PUBCHEM_SHAPE_MULTIPOLES>
518.1
19.91
2.88
1.47
6.14
0.2
-0.06
14.56
-1.17
-2.4
0.71
-0.4
0.48
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.843

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$