54722083
  -OEChem-05052419143D

 47 49  0     1  0  0  0  0  0999 V2000
   -3.1763   -1.5064   -1.6075 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.2154   -1.5563    1.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    2.7992   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    2.0727    1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -2.4349   -0.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -2.1437   -2.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    1.1765   -0.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.4236    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -3.4162   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.1707    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.0962   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -1.0584    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.6435    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    0.6775    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.8436   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.5916    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.6316   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -2.3858    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.1462    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    2.0227   -2.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -1.9496    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.8272    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.5971    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -0.2042   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    1.5964    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.0063   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    1.7945    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796    0.9931    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    2.0420   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.1284   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.8451   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.5541   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.0085   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -3.1184    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    1.2644   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0123   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    1.9271   -4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -2.2860    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -3.8551    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -0.3109   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.9891    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    2.2606    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8995   -0.6115   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.5723    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546    1.1476    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -3.2155   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -4.2754   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54722083

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 0.49
10 0.12
11 0.3
12 0.03
13 0.62
14 0.03
16 0.05
17 -0.15
18 -0.15
19 0.62
2 -0.53
21 -0.15
22 -0.15
23 0.12
24 0.06
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.37
41 0.45
42 0.15
43 0.15
44 0.15
45 0.15
46 0.36
47 0.36
5 0.05
6 -0.5
7 -0.48
8 -0.55
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
6 10 12 17 18 21 22 rings
6 23 24 25 26 27 28 rings
6 7 10 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342FE2300000001

> <PUBCHEM_MMFF94_ENERGY>
84.4658

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 14820025637205900521
10369192 42 16302082438541170084
10622 236 18129074841161838695
11796584 16 17561085825575297773
12236239 1 18270963444796663081
12553582 1 18264471906697804315
12616971 3 18409730629858268465
12788726 201 17917160411488932377
13692114 37 14022639030276304343
13726171 33 17558850595661369465
13782708 43 16588601841708790337
14289585 56 17751361681745290318
15250474 111 18271232911150503951
15537594 2 18342464789478160747
1813 80 18045789987836901486
20511986 3 18341880870998918104
20600515 1 17060335189308720681
20612939 158 18187369804729993001
21033648 29 15936404533518567887
21033650 10 16844190968510865424
22393880 68 18200881802166468964
23522609 53 18198651915893717505
23557571 272 16271651062008943200
23559900 14 17775269569647774992
24771293 8 18410846682476168728
3004659 81 18339921524193193554
338550 245 18270681939713119415
46194498 28 17458348524354301212
463206 1 18409167727286449088
469060 322 14924506485276073403
5081480 168 17385732352761134894
5281201 14 17531247210211675740
6034566 193 16954246791262615468
633830 44 17531246149513015625
9981440 41 17690551314081182488

> <PUBCHEM_SHAPE_MULTIPOLES>
535.79
12.25
3.42
1.83
6.95
1.26
-1.3
0.44
-2.22
-2.14
-0.76
0.01
-0.47
-4.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.939

> <PUBCHEM_SHAPE_VOLUME>
299.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$