67563405
  -OEChem-04252400443D

 66 71  0     0  0  0  0  0  0999 V2000
    2.8155    3.1026    1.4147 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -3.6123   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.5961    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.5443    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.5347    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.1794   -0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -0.8368   -0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.9049    0.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -3.6433    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -3.6387    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -3.6488   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -2.5228    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -2.5254   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -1.9743   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -2.6168   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.3805    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    0.7603   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0816    0.1282    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.2219    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.0490   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -0.9051   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -2.4755    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    2.1078   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790    0.8754    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.7646   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8290   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.3768   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -1.8769    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    2.2243    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.8110   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    1.3416   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    1.8505   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    2.5452   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    2.8553   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.7617    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    3.5600   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    4.4469    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -4.5645    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -4.6032    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -3.5469    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.5726   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -4.6108   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.6579    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -1.5435    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.5576   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -2.6769   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.6573    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627   -1.9923    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    0.5600   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -0.9172   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.4697   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -3.3166    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330    0.4167    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    3.8797   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    0.4571   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -2.2324    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347    2.8055    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    2.8994   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    2.3575   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    3.8440   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.3732   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    2.5968   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    3.8988   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    5.3072    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    3.7654    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    4.8154    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 31  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67563405

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.08
12 0.37
13 0.37
14 0.1
15 0.71
16 -0.24
17 -0.15
19 -0.15
2 -0.57
20 0.44
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.11
26 -0.15
27 0.16
28 0.16
29 -0.15
3 -0.02
30 0.14
31 -0.15
32 0.14
33 0.04
34 -0.15
35 -0.14
36 -0.15
37 0.18
4 -0.84
47 0.37
48 0.15
5 -0.73
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 0.05
61 0.15
62 0.15
63 0.15
7 -0.62
8 -0.41
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 cation
1 5 donor
1 6 cation
1 7 acceptor
1 8 acceptor
5 1 33 34 35 36 rings
5 3 8 25 31 32 rings
5 6 16 17 18 19 rings
6 17 18 23 24 26 29 rings
6 4 9 10 11 12 13 rings
6 7 14 21 22 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0406EF8D00000001

> <PUBCHEM_MMFF94_ENERGY>
87.9021

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18408600366640070117
10439779 11 18265609879699570146
10864689 126 18267023852275284838
1100329 8 18410575076321440942
11112241 14 17416658371870525227
11513181 2 18056765549223996254
12422481 6 18121200229562641264
12788726 201 17770212757037469929
12925494 130 18335422327572283825
13140716 1 18408889559582742991
14020679 6 17895203177336017731
140371 6 18057895644759173228
14117953 113 18122907529980221838
14790565 3 18409453548838907763
15001296 14 18336543905950255683
15081414 286 18126010356104616175
15160630 1 18193017000036199064
15439362 3 18410853292009402368
15927050 60 18197496436403616772
15968369 153 17907866445673453847
16067689 134 17910411492959016201
16112460 7 18341907285158662552
19301679 30 17974296714084787659
20764821 26 18336539495003063791
23559900 14 18342451504596123472
3178227 256 18335991856666159560
338550 245 18261959643114130732
3388396 114 17695049386232803295
350125 39 18336832992632309789
3680242 22 18189621536093467362
394071 54 18127979603115295953
4073 2 18194687201159032704
508180 173 18337973229019037730
5265222 85 18190482595526363132
653340 110 17908139137847544036

> <PUBCHEM_SHAPE_MULTIPOLES>
728.65
13.81
6.38
1.34
4.5
0.35
-0.05
7.69
-2.35
-5.46
-0.99
-0.4
0.29
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1593.191

> <PUBCHEM_SHAPE_VOLUME>
399.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$