56171999
  -OEChem-04192419573D

 51 52  0     1  0  0  0  0  0999 V2000
    1.6827   -0.8430   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    0.8620    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    1.1065   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.4247    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    1.6822   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -3.7163   -0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    2.3513   -0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.6103   -0.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892   -2.3257   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6646    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -2.2198   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.9200   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.5468   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.8871   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    1.6666    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    1.8766   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.9479    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.4750   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.6830    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -3.8114   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -4.3800    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    0.0197    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.1917    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -0.6060   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -1.2612    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.3259    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    2.8594    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.8161    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.7556   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.0547   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -2.6422   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -2.7737    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    3.6774   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    4.5889   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.3841   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.0264    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.6294   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    2.6968   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    1.8880    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -2.4156   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -4.8604   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -3.3194   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -3.3580   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -3.8913    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -5.4235    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -4.4173    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.2413    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -1.9106   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4662   -1.0240   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -2.2871    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -0.3467    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56171999

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.09
11 0.28
12 0.57
13 0.08
15 0.54
16 0.48
17 -0.15
18 -0.15
19 -0.04
2 -0.28
20 0.27
21 0.27
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.01
3 -0.57
30 0.37
36 0.37
39 0.15
4 -0.57
40 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
6 -0.81
7 -0.73
8 0.36
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 7 donor
5 2 19 24 25 26 rings
6 10 13 17 18 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03591DDF00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7428

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18053387595651374606
11014199 57 17832986426909684466
11578080 2 16986573507325238554
11828532 37 16591149556622958051
12035758 1 18341886407802223440
12104220 1 17775006757053103696
12596602 18 16845281765971848017
12633257 1 18271810158907160835
13402501 40 18409168783864267099
14866123 147 18338222826395582178
19591789 44 18410289173090913086
20028762 73 18201152247889054415
21304304 249 18336266846775347191
21796203 349 17973762252058486745
238918 7 18412548682350315118
3737641 26 18056207873168023742
373842 8 17832994119802916267
392239 28 18341613668134988002
5282274 181 18268434714197418125
6433294 58 17761492487241128879
6438718 38 17916581084751364982

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
10.72
5.01
1.32
0.56
3.03
-0.29
0.7
-4.24
-1.59
1.14
-0.86
-0.27
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.377

> <PUBCHEM_SHAPE_VOLUME>
285.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$