56492454
  -OEChem-04252400293D

 58 61  0     1  0  0  0  0  0999 V2000
   -5.1668    3.2494    0.3312 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.0289   -3.4167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    3.4890   -1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    4.1696    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.5382    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.1304    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    0.2531    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.5678    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.3202   -1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.1465   -0.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    1.8029   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.5429   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    3.0397    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    1.6246    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508   -0.5991   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4666   -1.9067    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.4918   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -1.9814    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -3.0363   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -3.1855    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -4.2402   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -4.3150    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.1630   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.0304   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.1455   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    0.0885   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    0.5857    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788   -0.3516   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.6428    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -0.2943   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    0.2028    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    0.1922    3.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -0.2162    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    1.9177   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    1.8119   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799   -0.3992    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    0.6676   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    3.9448   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    2.9712    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    1.5003    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    1.5943    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.5761   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -1.1298    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -2.9916   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.2969   -2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -3.2456    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783   -5.1199   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -5.2530    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.3001   -3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.9384    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.7617   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -0.6568   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293    0.7309    4.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -0.5704    3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -0.2799    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169   -0.1022    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    0.3929   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865   -1.2829    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  7 31  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56492454

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
82
98
114
169
156
103
105
87
122
107
165
52
139
57
13
164
79
102
142
160
135
173
97
100
88
85
144
104
26
132
168
112
44
67
95
41
30
154
94
31
49
150
158
137
77
159
110
167
153
133
69
127
131
47
175
23
61
11
170
91
166
151
149
120
4
80
130
86
78
84
161
134
138
116
39
140
96
163
119
118
70
46
7
73
71
143
141
81
136
128
129
59
89
22
115
74
51
109
66
42
152
25
33
111
48
2
9
146
145
58
174
106
3
162
60
101
99
148
38
72
43
123
12
64
56
19
155
126
92
113
76
54
37
15
5
17
35
65
172
32
50
125
55
147
62
34
108
124
75
6
90
171
157
27
45
83
18
40
53
121
8
36
16
29
14
20
24
10
117
21
68
28
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.09
10 -0.57
11 0.27
12 0.27
13 0.11
14 0.11
15 0.47
16 -0.14
17 0.57
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 0.44
24 0.17
25 -0.11
26 0.05
27 -0.15
28 -0.15
29 0.08
3 -0.65
30 -0.15
31 0.08
32 0.28
33 0.28
4 -0.65
43 0.15
44 0.15
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.36
7 -0.36
8 -0.81
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
5 2 10 23 24 25 rings
6 1 8 11 12 13 14 rings
6 16 18 19 20 21 22 rings
6 26 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_CONFORMER_ID>
035E01A600000001

> <PUBCHEM_MMFF94_ENERGY>
102.3712

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18408046208742068505
10319926 262 18412832399547192438
10930396 42 18272654597550876947
11062273 23 18337972159741018771
11135926 11 14996865324161845134
11331351 85 17458908129103231916
12128747 34 18126571115909339366
12596602 18 18115023121508367968
12788726 201 17828797206541257511
12988421 55 18118123568358505453
13402501 40 17775001237408925528
13540713 5 17605577615291124061
13560911 23 18335409210388786240
13583140 156 17988648488468249038
14068700 675 17970626514153616247
14395042 24 18114197354438162771
14844126 61 18337115669984235331
15021287 119 16443071603257915229
15131766 46 15577849523073054983
15183329 4 14924488849829053886
15188451 53 18188768491053274078
15320294 125 17603875455733404189
15324884 4 17630636486284330221
15326921 28 18043807581468556837
15328829 1 17530962506136638971
15484559 13 14067071802128669447
16114785 44 18201164270177313215
17349148 13 17604718905131336438
18470217 77 18200304541814176961
19246450 95 17096642098450685717
19304671 126 17269198251076975005
21033648 29 18131075909252742604
21133410 221 17988060275459878929
21304303 282 18335691703900026415
21424621 283 18055363444455127665
21814621 53 18272940388769343866
22122407 14 16128384743979991929
23522609 53 17386878091406845604
23559900 14 18127152812846407998
23929065 36 18341608253083314207
312425 54 18334294232794578734
314194 84 15791726421707383326
3383291 50 18411990161530783059
397830 11 18058733645141235270
4073 2 18411985750167158670
4366758 6 18189325798231454605
44880168 125 17677889037997208654
4938544 92 18410576179990535517
5028188 123 18260558827600596550
5080951 261 18260539052800960911
5104073 3 17968108576163686396
5364581 5 18199748222626239505
58260988 114 16371306527391111419
6009941 240 18341330016300915896
6058803 2 17461471245147156357
6691757 9 18334576811683197917
9555976 147 18408609157972946384
9896288 288 18409171030148922755

> <PUBCHEM_SHAPE_MULTIPOLES>
642.53
20.47
4.31
2.67
31.92
1.08
0.27
-3.9
-10.2
-15.87
-1.67
4.03
-0.02
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.718

> <PUBCHEM_SHAPE_VOLUME>
362.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$