54065055
  -OEChem-04252408183D

 47 48  0     1  0  0  0  0  0999 V2000
   -2.1930   -2.1533    0.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    3.0281    0.1545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.4760    1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.2777    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    4.0912   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -2.3968    2.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -1.6652   -2.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    1.6738   -0.4057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.2675    1.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.8948   -1.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.2230   -1.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -0.1953   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -0.4935   -0.3648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7130   -0.0926    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -1.1833   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.5662    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.0974    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.3988    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.1193    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.2254    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.8643   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.6281    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -2.0252   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    1.7437   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.4338   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5993    3.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -1.5057   -3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.7927   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -0.4543   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -1.0227    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    0.7205    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    0.1233    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   -2.1773   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.2814   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.8319   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.6913   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    2.2694    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.3942    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -1.9977   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.6076   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    1.0494   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.7318    3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -3.5133    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.7169    4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -2.4045   -3.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.6229   -3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.3545   -4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54065055

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
120
126
162
117
169
36
118
110
145
158
129
45
128
157
25
41
74
155
88
68
63
174
19
161
140
171
18
22
123
99
113
94
78
85
15
65
151
102
58
96
172
90
95
73
89
109
38
166
16
101
55
87
149
77
146
97
80
37
40
173
160
127
29
11
124
147
81
35
50
24
131
156
42
100
60
51
27
75
9
111
115
150
33
12
31
49
168
138
133
137
30
132
52
130
6
144
79
28
106
143
53
64
83
91
163
34
141
98
114
105
170
46
116
21
164
69
47
56
167
26
135
72
125
66
3
39
103
70
112
86
148
154
153
93
48
136
20
165
92
59
17
84
43
61
62
67
10
142
122
82
159
8
57
5
134
71
119
44
2
139
121
108
104
13
76
14
152
107
23
4
7
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.33
10 -0.62
11 -0.62
13 0.29
16 0.75
17 0.72
18 0.3
19 -0.15
2 1.45
20 0.39
21 0.39
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.28
27 0.28
3 -0.57
36 0.42
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.65
6 -0.36
7 -0.36
8 -0.79
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
3 12 14 15 hydrophobe
3 9 10 17 cation
6 11 18 19 22 24 25 rings
6 9 10 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0338F79F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5619

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18266456693328688681
11578080 2 17314769837607012839
12035759 4 17411876755237681759
12592029 89 18190178082650986027
13140716 1 17906736156953288529
20600515 1 17476916858002447242
20691752 17 18041578961112611573
20905425 154 18340204098723730020
21421861 104 18264216815905796049
23419403 2 17244663872529762798
23557571 272 17622431745502182291
35225 105 17541675249399509974
460360 51 18115022992770437169
59755656 215 18343313547582298084
6287921 2 17489034751503544447
70251023 43 18268725913212734603

> <PUBCHEM_SHAPE_MULTIPOLES>
514.08
6.35
4.6
2.57
7.69
1.96
0.72
0.56
0
-2.34
-0.93
-1.67
-2.39
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.916

> <PUBCHEM_SHAPE_VOLUME>
302.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$