54396825
  -OEChem-04192418373D

 47 47  0     1  0  0  0  0  0999 V2000
   -2.3653    0.2396    1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2679    0.3822    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641   -1.1785   -0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.8409    0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2262   -0.5236    0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3256    0.9856    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.7001   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    0.9162   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.2259    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -1.3830   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.5605    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4443    1.0393   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.7469   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.0489    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.1690   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420    0.5875    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.3405   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -0.0487   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    1.1555    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.6894    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -1.3794    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    0.2237    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    1.9525    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -0.3698   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    1.7152   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -0.0310   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.5658    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.4452   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -1.0858   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    0.5022    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -0.8603    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.4262   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -1.8115   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.9741   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266    2.0153   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.1168    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.2571    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -1.2407   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.1403   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747    0.3225    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    1.6624    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1725   -0.7249   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020    0.5776   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    2.2279    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    0.9382   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078    0.9190    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6999   -0.3180    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  3  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54396825

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
10
143
111
11
176
61
169
35
83
73
145
20
5
98
150
51
15
139
6
38
146
148
74
158
2
180
19
105
178
135
66
92
58
116
24
129
122
157
165
59
50
82
136
55
89
173
86
26
170
54
30
167
155
45
163
107
49
8
39
84
3
53
93
56
126
62
106
42
125
161
97
71
141
60
166
179
13
115
127
108
64
156
81
21
133
114
85
171
87
52
99
104
57
100
46
22
142
151
119
140
68
177
120
168
124
9
144
69
18
88
80
175
109
43
72
40
174
79
63
12
138
7
25
76
101
130
32
4
77
36
154
164
44
128
70
95
132
37
113
31
47
131
118
160
29
34
94
159
75
33
91
90
65
121
27
17
28
117
110
152
149
123
16
67
102
23
147
96
48
137
112
41
14
153
78
134
162
172

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.14
12 0.06
18 0.66
2 -0.65
20 0.1
21 0.1
24 0.15
27 0.15
3 -0.57
4 -0.05
47 0.5
5 0.09
6 0.09
7 -0.19
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033E079900000001

> <PUBCHEM_MMFF94_ENERGY>
6.6912

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894347778974992146
10066227 49 15625673700614809236
10299344 5 13183020717712829180
10429389 143 17749661905862908125
106641 1 17603587434825418843
10674148 151 11384114137497754982
11315181 36 18344149181494687483
12643181 29 11167933667329577853
13668630 136 12103847856982367348
13885169 127 9943532911737520783
14123256 10 17775566433729618292
14251764 18 16805321089438447494
14251764 46 18411419509609048138
14344974 52 17632007659152275464
14428016 248 18060425711409920825
14428016 86 18412827972021491790
14729087 3 18113898247919270108
15461852 350 18334018323583885030
155225 1 18409729547336930589
18006028 8 12035449436819089815
1818759 1 10519989284070977812
18335252 98 18343587347990845479
18643901 69 12175626178644318184
21150785 3 16343984707006913260
21267235 1 10159697997918483714
21403212 168 13623526849042212553
22224240 67 16081369661637129786
23035841 295 14548732894219394999
232437 2 8430314641127333424
246663 6 10087641507776646308
4325135 7 16486973990279741429
5207 217 18272651242569228599
5283156 175 10663819689929020282
5470011 282 13039187018606595752
559249 180 12107799514457283553
59682541 35 17603304869233184636
636775 8 16917057907267200719

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
31.45
1.24
0.92
37.41
0.08
-0.06
-12.06
2.58
-0.21
0.08
-0.71
-0.11
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.157

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$