53454590
  -OEChem-04252406363D

 45 47  0     1  0  0  0  0  0999 V2000
   -1.5768    0.9981   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    4.8014    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    1.2706    2.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -4.1342   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -2.8133   -0.8303 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0029   -2.3488    1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    1.0027    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    3.0403    1.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    1.6546    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    2.7839   -0.9526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4666    1.5098   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.4142   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    3.6512    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.3261    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.7271    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.7120    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.4210   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -0.5111    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.8197   -1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -2.7006   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.7907    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -2.8855   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.4907    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -0.0073   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -0.4498    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -0.9478   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -1.1692    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -2.1627    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -5.2082   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    3.3974   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.5910    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.7515    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.2920   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    0.3329    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    2.6008   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    3.4195   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -3.5060   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -1.9284    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    1.0457    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    0.1123   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.6003    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -1.4985   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -5.0979   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -5.3316    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -6.1270   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 12 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53454590

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
30
101
25
33
109
126
67
87
21
152
40
122
27
85
69
113
144
138
124
110
114
134
15
42
37
117
43
155
121
129
157
75
149
98
127
48
148
106
26
20
76
74
13
131
111
153
108
29
104
92
158
61
88
52
89
130
62
93
150
107
23
137
154
5
59
90
145
135
60
103
100
141
58
123
22
4
46
160
41
96
54
80
35
72
65
18
143
10
68
66
44
159
86
82
156
47
139
132
55
119
133
116
73
45
142
118
28
38
49
125
64
140
12
39
120
81
32
146
56
128
57
2
151
102
94
136
24
147
112
11
71
95
78
63
19
36
51
105
83
50
53
17
14
79
97
91
84
16
34
9
99
3
70
115
77
31
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.26
11 0.57
12 -0.04
13 0.57
14 0.12
15 0.69
16 0.1
17 -0.15
18 -0.15
19 -0.3
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.18
28 0.98
29 0.28
3 -0.57
31 0.37
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.9
6 -0.9
7 -0.24
8 -0.49
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 cation
1 9 donor
3 5 6 28 anion
6 14 17 18 20 21 22 rings
6 16 23 24 25 26 27 rings
6 7 8 10 11 13 15 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>
41

> <PUBCHEM_CONFORMER_ID>
032FA6FE00000001

> <PUBCHEM_MMFF94_ENERGY>
115.7705

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18117257183260128277
10928967 22 18260835856431983394
11014199 57 18410859888588220778
11069576 57 17904478858911506311
11315621 246 18191315867070362902
11552529 35 18337950074528448616
12107183 9 18340783628026270379
12633257 1 17987811695774201288
12969540 37 17905603655180220445
13944108 23 9940208027583636858
14114206 34 16515966956795543988
14117953 113 18338238150927961391
14844126 61 18263081011550901496
14856354 85 18127974101742510908
14863182 85 17688869057180112360
14866123 147 18268432343823785891
15230672 131 17473271973010712166
15927050 60 17405424400083272405
17492 89 18121501525312996423
19319366 153 16972238250451898559
20775530 9 18267303312232228238
21421861 104 17765165247342067577
3027735 51 18051957139993523573
345986 75 17770520912683624995
397830 11 18268126701789392058
4017518 198 17833551189169766047
463206 1 18261110811352998091
484985 159 18191015712309943719
508706 21 18127415544897367078
56633871 153 18412553123821285651
602551 16 18195526996435562378
613672 6 18195221486078461094
6433294 58 17474110281332011651
7970288 3 18409165540996049954

> <PUBCHEM_SHAPE_MULTIPOLES>
546.65
10.32
6.08
1.54
9.06
0.91
-0.07
15.89
-1.82
-3.88
0.52
0.43
-0.95
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.994

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$