53481675
  -OEChem-10221922163D

 46 45  0     1  0  0  0  0  0999 V2000
   -1.5413    0.7699    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.7607   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -2.9494   -0.9694 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1939   -2.0873   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -0.8128   -0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -0.2082    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.0141   -0.0211 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.3592    0.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0992   -1.5079    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520    0.4656    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.2914   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.0372   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.9441    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    2.7965    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    1.7344   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    2.2334    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.5593   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    1.0274    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -2.3618   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    0.3707   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.2190   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.6611   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.1927    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.3939    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -0.3385    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.3376    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.7078   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.1098   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    0.7397    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -1.0196   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572   -1.9857    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -1.7303   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    2.0082   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -2.7961    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -1.1331    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423    3.5475   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    3.2992    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    3.0539    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.5149    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    2.2810   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.7316   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    0.3008    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.8473    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    1.1149   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -0.4359   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183   -1.2199   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481675

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.06
15 0.66
19 0.91
2 -0.57
20 0.06
21 0.66
3 -0.9
4 -0.9
46 0.5
5 -0.65
6 -0.57
7 -1.01
8 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 19 anion
3 5 6 21 anion
5 14 16 17 18 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
033010CB00000001

> <PUBCHEM_MMFF94_ENERGY>
40.4402

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17968106347855933124
11458722 379 18407760335138611130
11578080 2 16734650976575898159
12011746 2 18408601461301822743
12596602 18 14692565525102871708
12633257 1 18271257100406035376
12715332 25 18341612658838720404
13402501 40 18413392029670267718
14251751 93 18113891629348150136
14251757 5 18191322640175661934
15099037 51 18410293639846110928
15163728 17 15793670259412686703
15196674 1 18338519758610599928
20600515 1 18272103724233361556
22713019 99 18340201990047722881
23402539 116 18273494572076770532
23559900 14 18338797927090902832
3004659 81 18187085070680076756
59755656 215 18339080380475417269
6138700 20 18410575067515131082

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
10.63
3.03
1.19
12.31
0.43
-0.03
1.57
0.51
-0.71
0.2
-0.4
0
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.46

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$