51625945
  -OEChem-05052405023D

 68 72  0     1  0  0  0  0  0999 V2000
    2.2962    5.1498    2.3518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -1.4357    2.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -3.3171    0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.5362    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -0.8395   -0.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    2.0490   -1.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.5486   -3.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.5741   -2.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    1.6521   -3.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -2.3133   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -1.4422   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -3.0280    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347   -2.3535   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -3.3757    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.4084    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.7789   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.5951    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    0.0334   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -0.0636   -0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8260   -0.9341   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.8156   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.7889    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.8778   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    2.7750   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -1.5870    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -2.6760   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -2.5304    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    3.4106    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    3.1048    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    4.3040   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.4489    3.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    3.6923    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    4.8916    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -4.2563   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    4.5859    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -3.0546   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -1.0946   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -0.5634    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -2.3638    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -3.9297    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -2.8706   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -1.7832    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657   -3.3483    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3870    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.1867   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -2.9127    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.4483   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0612   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.9245    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -2.3164    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961    0.5508   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    0.8055   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.6150    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.0442    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -2.0079   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    3.5567   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.0857    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -3.3881   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    2.4131    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    4.5611   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -0.6902    3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    0.5583    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.4636    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    3.4546    3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    5.5885   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -5.0032   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -4.7946    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -3.7562   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  2  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51625945

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.59
2 -0.36
20 -0.14
21 0.01
22 -0.15
23 -0.15
24 0.4
25 0.08
26 -0.15
27 0.08
28 -0.14
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 0.28
35 0.19
4 -0.81
5 -0.81
54 0.15
55 0.15
58 0.15
59 0.15
6 0.31
60 0.15
64 0.15
65 0.15
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
3 6 7 21 cation
5 10 11 12 13 14 rings
5 6 7 8 9 21 rings
6 20 22 23 25 26 27 rings
6 28 29 30 32 33 35 rings
6 4 5 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0313BFD900000001

> <PUBCHEM_MMFF94_ENERGY>
95.2923

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17983562023645844322
11297750 10 18261940934320777783
11456790 92 18191333532481731577
11552529 35 18191021201721681626
11578080 2 18196087970931030405
11763715 3 18338812156090467390
12156800 1 16806697695350749053
12160290 23 17755042812405269759
12293681 160 17619314664276305228
12788726 201 18193021273470272502
14068700 675 18260265239829959374
15064986 96 18050542326147466441
15131766 46 16484125263247994314
15347590 135 18334848455796474794
15513586 35 18059282185764391400
16114785 44 17698156253631097377
16991981 162 18049150069359079538
17980427 23 17203338818784426057
18603816 31 14852738964849671986
20600515 1 17630352790703979857
20771845 38 17404540826246695312
22121540 332 15192783804726976128
22956985 138 18193836165819850178
3418910 222 18410856552474362832
3552219 110 17971790772439051356
4616759 239 17976231592909745898
469060 322 17488725797209640325
5171179 24 18338505452343594829
57527306 92 17485062125914822669
57527585 103 18122031287578997912
7288768 16 17544760023628646988
9981440 41 17475235695664606472

> <PUBCHEM_SHAPE_MULTIPOLES>
671.39
11.02
7.57
2.8
18.16
9.49
-0.61
-20.51
3.73
-1.99
3.33
-2.66
2.13
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.201

> <PUBCHEM_SHAPE_VOLUME>
375.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$