58617448
  -OEChem-05062402333D

 55 58  0     0  0  0  0  0  0999 V2000
    0.5714   -1.3415   -0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811    1.7813   -0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.7078   -0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    0.2182   -0.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.4218   -1.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675    1.4652   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.8607   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.5152    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -0.0203    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560   -1.0514    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -1.6488   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    0.9057    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0572   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    1.4579   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.2852   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -2.9105   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    0.0368    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.3348   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    0.4875    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.3748   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -3.2269   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    1.8890    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.8422   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    0.8755   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    1.0200    2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377    1.9461    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9336   -1.2126    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424   -0.3902    2.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0788   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971   -1.2402    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    2.3831    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    1.7870   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.5839    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.0616   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.7164   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.5240    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -3.6425   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.6766    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8955   -0.3237   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.1437    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -2.0875    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -3.3575   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -2.5106   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.2017   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6187    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.6232   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.0639   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    0.9951   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    1.6880   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    1.0647    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    2.7116    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208   -1.8749   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4695   -0.4122    3.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    2.8488   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8117   -1.9238    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 15 21  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 27  1  0  0  0  0
 18 39  1  0  0  0  0
 19 28  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58617448

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.31
11 0.41
12 -0.14
13 0.41
14 0.72
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.87
20 0.37
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.62
30 -0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
44 0.15
45 0.15
46 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 0.14
7 0.37
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
4 2 4 5 14 cation
6 3 10 11 15 16 21 rings
6 4 5 13 14 23 29 rings
6 8 18 19 27 28 30 rings
6 9 12 17 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
037E6E6800000002

> <PUBCHEM_MMFF94_ENERGY>
113.9418

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18342460366236793956
10391435 84 18333728036315289107
10483366 6 9655305846868334012
10674148 151 15482669109514717360
11374522 79 15791742888913119169
11456790 92 18058438830186092586
11991303 11 14045734959201730685
1200032 147 16558465383738909392
12342043 65 18049165471301901846
12373685 5 13551767291353873740
12522641 24 17489318434130440518
12596602 18 18059297561535976195
12758862 65 18040439927238385985
13782708 43 18192149287350295967
14461889 52 18333452049230694779
14664723 55 11383840372910915995
14747281 78 17417822798816135100
14849402 71 17703788176149657153
15052358 14 10159695815521333045
15183329 4 8790888492956295485
15188451 53 14996272601099553088
15475509 8 12175620698334841243
16992779 147 17560786767582668544
17899979 129 15840977997339336920
190975 80 18261115197004314191
1979834 28 18409445874054142596
20567600 234 18410013251459384833
21130935 74 18340211787369739779
21136928 126 14451078239881064600
21315763 87 18410863127341423035
21458453 9 18410862070452479163
21585480 29 18270675480684050303
22149856 69 18337121068562713521
23536364 44 9078846164465655491
25222932 49 17240478096456159440
2747138 104 18261114054079108381
3383291 50 17749119907066191539
397830 11 18411979135822408185
4058900 60 13470420954781821045
4093350 32 16415484852575527468
42767 39 13262393388818102225
437795 51 17989485242618049041
444735 79 18334290968033812988
5104073 3 18193553376667835241
5911458 16 16128658578420977361
59682541 35 18186517739512094264
6523845 18 18341899572246289612
9689198 14 16056602088242332809

> <PUBCHEM_SHAPE_MULTIPOLES>
592.48
23
2.9
2.42
38.66
1.8
1.01
-2.83
17.62
-3.81
-0.7
-0.66
-1.45
2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1286.968

> <PUBCHEM_SHAPE_VOLUME>
314.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$