56192820
  -OEChem-04242403073D

 54 56  0     0  0  0  0  0  0999 V2000
   -4.3004    2.4339   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    2.0968    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.5929    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.2661   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.1292   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.8582   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -2.9361    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -3.2257    1.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.7122    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.5143    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    3.2284   -1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    2.0545   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728   -1.5591   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    2.7941   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    1.5255    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    2.6443    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    2.5410   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    2.2412    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    1.9881    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    2.1379   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -2.5670   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -2.6381   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.6580   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -3.6865    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.8132    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970   -1.7265   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -3.7552   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    1.3547    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -2.7751   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -0.3860    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -1.3356    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    1.0324    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    0.2146    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    3.8204   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    3.9059   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    2.4278   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.3778   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.9994   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -2.4371   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.4980   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    2.8420    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    2.6514   -2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.9575   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8262   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -4.4658    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.9655   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -4.5720    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.5478    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    0.0515    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.8553    4.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    1.0492    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    2.2681   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    0.5285   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.8285   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  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 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56192820

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.06
11 0.14
12 0.3
13 0.26
14 -0.14
15 0.57
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.46
22 0.05
23 -0.15
24 -0.15
25 0.28
26 -0.15
27 -0.15
28 0.28
29 -0.15
3 -0.36
4 -0.73
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.58
54 0.15
6 -0.71
7 -0.42
8 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 6 8 21 cation
5 5 6 7 8 21 rings
6 14 16 17 18 19 20 rings
6 22 23 24 26 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
03596F3400000002

> <PUBCHEM_MMFF94_ENERGY>
73.3775

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18193844730090347895
12156800 1 17682374985103063490
12422481 6 18266997541379327362
13122387 1 18194119620750259855
13140716 1 18266183829528200157
13402501 40 18411418431783253622
13615921 28 17488746657908358425
14647877 51 18339642227197490094
14932702 115 18050857611048695852
15274700 242 12774217699065702360
17093844 170 18338236093016205468
20764821 26 18336260154662009503
20775438 99 17763132048711437143
238918 7 18198896093041216666
3027735 51 18195789981509473087
35225 105 16831997590611881385
463206 1 16968017736487671236
469060 322 17470194473473965896
508706 21 18408042935402145255
5265222 85 18122916579840720332
7097593 13 16534540302238054014

> <PUBCHEM_SHAPE_MULTIPOLES>
554.29
7.48
5.89
1.9
3.05
2.39
1.1
0.76
0.03
-2.46
-0.51
-0.57
-1.31
1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1165.961

> <PUBCHEM_SHAPE_VOLUME>
311.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$