70045039
  -OEChem-04252421013D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.0199   -2.9818    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716   -2.5793   -0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.2840   -0.4542 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5084    2.2085   -0.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.0280   -0.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2338    1.2099    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    0.5012   -2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    1.6727   -2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    2.7876   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    3.3736    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -1.1111   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    2.9979    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    2.7091    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.2979    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.8364    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.4321   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.9767    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    0.6788    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -1.8827    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -3.4785    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    2.8960    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.8527   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -3.2038    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.6309    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -0.2222   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -1.7158    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -1.5122   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -3.5958   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703   -2.2918   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.3527   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.6317    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.8305    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -0.3177   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.8105   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    3.2374   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.5694   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    2.0648   -3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    1.3215   -3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    4.2780   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.6455    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    3.8389    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    2.1443    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    3.5977    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    1.9025   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    3.1099    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.4320    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.1725    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -2.6596   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.6693    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -4.5071   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    3.9770    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -4.0184    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    2.6341   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.8011    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9976    0.0043   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -4.6006    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -3.0250   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -3.6800   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -3.2523   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -1.7756   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942   -1.7543   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70045039

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
118
124
125
69
36
114
117
56
67
38
132
9
55
35
102
4
63
72
17
42
34
105
73
33
14
2
116
122
99
90
22
113
84
88
101
58
13
3
23
11
61
87
41
20
49
1
104
25
8
128
111
115
50
96
71
30
109
10
93
60
45
12
137
103
59
108
74
100
131
44
92
112
91
106
140
82
80
57
26
136
47
19
48
83
95
89
21
123
31
6
133
40
46
51
43
62
64
54
53
28
39
78
141
127
79
15
29
70
120
97
7
37
68
24
139
134
77
94
119
66
86
85
110
126
75
129
81
76
18
52
65
32
135
130
27
98
121
16
138
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.27
11 -0.14
14 0.18
15 -0.15
16 -0.15
17 -0.18
19 -0.15
2 -0.36
20 -0.15
21 -0.3
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.28
29 0.28
3 -0.81
4 0.03
47 0.15
48 0.15
49 0.15
5 0.14
50 0.15
51 0.15
52 0.15
53 0.27
54 0.15
55 0.15
6 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
5 4 17 18 21 22 rings
6 11 15 16 19 20 23 rings
6 18 22 24 25 26 27 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042CCD6F00000005

> <PUBCHEM_MMFF94_ENERGY>
74.6442

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18053114930512320502
10622 236 18335419024161885882
10693767 8 17841690097480060391
10794284 68 18201154469267458118
10928967 22 18126023764760106995
11211813 140 17752751438863341346
12559416 39 17845920875609036375
12977781 61 18122031318129669608
14117953 113 17975699385282241565
14347332 77 18413387649014498857
144659 178 18338805498891171310
14910302 57 18335128822097038149
15003188 105 18271248343205186852
15250474 111 18336833077714205766
16628084 112 18408606977047425223
16989713 51 17465662292058727978
19319366 153 17979919642060425780
19958102 18 18262226816334912733
20764821 26 18126030198579074478
20775530 9 18269010806672124589
21223535 225 15864345792803981092
21458453 9 16700863104376145882
23559900 14 18341316834919911577
23572383 38 18057881347071533844
25222932 49 18129943494123520708
312425 83 17603870022041125477
325973 47 18412550881357726942
3729539 64 18338794632893015807
4017518 198 16753537081378899876
4394409 98 17973718082878194709
439807 62 18409167736256172225
44062 13 18411141295009010941
463206 1 18336836273259727056
50080093 196 17249203609975676314
59025328 239 17822298951166503540
613672 6 17489306330543756908
6201320 77 17388852879068262403
6371009 1 18410284809541940023

> <PUBCHEM_SHAPE_MULTIPOLES>
575.11
15.82
5.44
1.67
2.53
0.91
-0.79
13.31
-1.86
-0.88
0.65
-1.75
-0.78
-3.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1225.723

> <PUBCHEM_SHAPE_VOLUME>
321

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$