56452372
  -OEChem-04182402513D

 55 58  0     0  0  0  0  0  0999 V2000
    4.3589    1.4646    0.3607 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.1456   -0.8888 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.1718   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.9708    1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.7885   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.8464   -0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327    0.4036    0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.3236   -0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -2.2582    1.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    1.9432   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.1205    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.2263   -1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    1.4183    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.5055   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    0.5714   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.5291   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.7085    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    2.4714    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    2.2157    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291   -0.7975    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.8529   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -0.2935    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -1.9684    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -2.0794   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.0946   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -3.1948   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.9187    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -3.2504   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -2.4770   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -3.0045    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    2.6525   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    3.1960    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.7952    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    1.9714   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    3.3075   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.6856    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    0.3356    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.4236   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    1.8407   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.2161   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    2.0517   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.4449    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    0.1728    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    2.1919   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3716    3.5167   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    2.7500    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234    2.5316    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    1.1127    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -1.9434    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640   -0.6621   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -4.1066   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.3554    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -4.2051   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -3.1211   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -4.0766    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 48  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56452372

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 0.06
13 0.36
14 0.36
15 0.57
16 0.37
17 0.37
2 -0.19
20 0.1
21 0.12
22 -0.01
23 -0.15
24 0.19
25 -0.15
26 -0.15
27 0.16
28 -0.15
29 -0.15
3 -0.57
30 0.16
4 -0.65
48 0.37
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.85
7 -0.84
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 donor
1 9 acceptor
5 7 16 17 18 19 rings
6 20 21 23 24 26 28 rings
6 6 10 11 12 13 14 rings
6 9 22 25 27 29 30 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>
035D651400000001

> <PUBCHEM_MMFF94_ENERGY>
87.6189

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.765

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 18058178219817464315
10764073 3 18054511309499062949
10928967 22 17603855672518349402
11135926 11 18260821623426659972
11578080 2 12894527468816117315
11796584 16 18271535238251186084
12107183 9 18338799988057286169
12128747 34 18202275927044142449
12422481 6 18262239898362411661
12596602 18 17773601700961110696
12633257 1 18340763737120345851
12892183 10 18128531754946246828
13583140 156 17773867786838313137
13692114 37 17684066012538860885
14020679 6 17822870684148482899
14347332 77 18270112552421502927
14705955 166 16842748323714320602
15064986 96 17632301142726366182
15250474 111 18263925616932950063
15484559 13 15874431445187390036
15537594 2 18040439862934844146
15664445 248 18187940525155206700
16067690 210 17060063613904131875
16110190 28 18409722942320677698
17818456 19 18341056220298787353
17974551 9 18341327898475824891
1813 80 17167579401439196748
19301679 30 18118980328445481947
20691752 17 17385717019748973158
20775530 9 17315057867379563410
21033648 29 16415485973219009393
21421861 104 18261108557095800440
21585483 110 18045212744448226701
21703447 108 17554874843736096401
21859007 373 17897161313546611573
23559900 14 18058754436534441228
3117164 225 18411984628800671769
3493558 16 16266872442735686291
3633792 109 18116133607004705375
3680242 22 18264206911584701714
3886686 26 18339084791982687539
460360 51 18336272309841684119
5104073 3 18412260648884138931
56633871 153 18264483975461453987
6823239 73 18201733829705738566
7097593 13 18264487454516098653
7226269 152 17846786169980229529
8509985 295 18060417984594898024

> <PUBCHEM_SHAPE_MULTIPOLES>
576.43
13.57
4.04
1.6
2.65
2.21
0.16
-0.56
4.9
0.76
-0.06
-0.59
-0.52
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1225.17

> <PUBCHEM_SHAPE_VOLUME>
322

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$