56890953
  -OEChem-05082409353D

 49 51  0     0  0  0  0  0  0999 V2000
   -5.1609    0.1739    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.7900    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.1245    0.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    0.7461    0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -0.1344   -1.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.9246    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.2247    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.3537   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.7955    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.4209    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    1.2909   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -1.1237    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.3863    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.4602   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.4694    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.1425   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.9339   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.1518    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -2.4882   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.0057   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.6200   -1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449   -2.4319   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    2.9852   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    3.0361   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.3970    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -1.7127   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.0336    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.8863    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -1.1664   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.0181   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    2.2677   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    2.5801    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.0851    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.3705    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.2648    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2548    1.4517   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -3.0024    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.6421   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.0887   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -4.1997    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -3.0195   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -0.6288   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6825   -0.9564   -2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    1.1941   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -2.8194   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -2.5003    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220   -3.0802   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    3.8266   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.8380    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56890953

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.41
11 0.33
12 -0.14
13 0.57
14 0.05
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.28
20 0.3
21 -0.15
23 -0.15
24 -0.01
3 -0.81
37 0.15
38 0.15
39 0.37
4 -0.81
40 0.15
41 0.15
44 0.15
48 0.15
49 0.15
5 -0.73
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 2 17 21 23 24 rings
6 12 14 15 16 18 19 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0364164900000002

> <PUBCHEM_MMFF94_ENERGY>
45.1792

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14562824221971039439
10693767 8 18270976639859616270
11315621 136 18410293644284243703
11796584 16 17844529898740994183
12616971 3 18341341002911622777
13009979 54 17985840224386453144
13533116 47 18410296921486143845
13675066 3 13039187000946509657
14251758 9 11815360212199961195
15799311 1 17774738549246622647
17349148 13 18059298660504297623
17844677 252 18408322160296046981
20626108 58 18198902513922391778
20775438 99 18263071283550852035
21304303 282 17406820153022537172
21315763 191 18059860541554187779
221357 26 17968942972313442677
22149856 69 18270971253975849763
22393880 68 17968086487689903101
22950370 63 18202566190066934625
23522609 53 17986417636233595705
23559900 14 18333455347702060322
238 59 18115611334274626176
249057 3 18119529839192590797
25222932 49 17344614062255952077
2748736 6 11892148957834310839
3004659 81 18341609296217165167
3060560 45 18260270720492818498
312423 11 18341625775932924689
338550 245 18060695083227158247
341906 21 13551470376122701917
34797466 226 17240768432419653197
44317340 157 18334298686918186437
5281201 14 18260546693257655525
7164475 11 18341051813393615152
7471813 234 18339928095815143656
7970288 3 18126285238101332158

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
12.53
3.42
1.49
22.75
0.01
-0.02
-7.08
4.94
-4.17
0.66
-0.14
0.18
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.46

> <PUBCHEM_SHAPE_VOLUME>
264.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$