53316277
  -OEChem-05042414573D

 65 68  0     1  0  0  0  0  0999 V2000
   -2.3564    3.3634   -2.5526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    3.3765    0.5471 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    3.9165   -0.9148 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    4.9559    0.9868 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -0.2448   -1.2693 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290   -1.4381    0.5147 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -2.3690   -1.4424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -1.8687    1.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    0.3284    0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.7358    1.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.7661   -0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.8320    0.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997   -1.3480   -0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0599   -0.5653    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.8483    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.4418    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.2178    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.3573   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    0.8054    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -0.1204    3.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -2.5712   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.6987    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.9017   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.7086   -2.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    0.6100    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.9496    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -2.2820   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    1.8094   -2.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.1990   -3.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.5586    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    2.8982    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    2.7027    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    1.4581   -3.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.0814   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -3.2140   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.7445   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.8125   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.9452   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.7176    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2886   -1.8818    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -1.4575   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -2.2656   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.2739    3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -1.0487    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.9214    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -0.1766    3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.7599    4.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.8169    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -3.6432   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -2.3246   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.1791   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.6853   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.2720    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    2.1220    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -0.0744   -4.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3877    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    3.7870    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    2.1552   -4.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.3473   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -4.1524    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.1294   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -3.6771    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6224   -1.1344    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   -1.6989    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5949   -2.8715    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 54  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 39  1  0  0  0  0
 33 58  1  0  0  0  0
 34 37  1  0  0  0  0
 34 59  1  0  0  0  0
 35 38  2  0  0  0  0
 35 60  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316277

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
64
141
108
127
151
187
73
57
52
162
28
177
178
148
24
38
135
140
96
176
184
161
111
13
110
2
105
35
159
89
164
156
49
163
60
146
166
142
107
175
1
120
101
74
59
20
65
153
118
7
94
91
77
115
138
113
128
147
88
150
125
185
17
168
160
121
155
144
23
56
97
188
44
41
50
61
16
123
189
167
172
75
131
174
132
27
170
55
37
152
190
137
62
80
84
3
191
14
31
145
98
76
179
99
11
87
53
78
42
63
112
82
154
106
69
8
32
5
100
79
29
9
18
124
12
143
158
171
33
130
103
119
45
30
114
36
21
117
81
95
126
181
169
4
85
183
139
40
15
70
39
47
25
157
102
68
116
180
122
54
109
34
72
92
173
67
86
134
46
48
186
83
165
93
26
182
10
66
43
104
129
149
22
136
51
71
6
90
133
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.18
10 -0.52
11 -0.7
12 -0.82
13 0.53
14 -0.04
15 -0.12
16 0.55
17 0.51
18 -0.14
19 -0.14
2 -0.34
20 0.14
21 0.51
22 0.71
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 0.18
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 -0.15
36 -0.14
37 -0.15
38 -0.15
39 1.16
4 -0.34
40 0.28
41 1.16
48 0.4
5 -0.34
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 donor
1 9 acceptor
4 10 11 12 16 cation
6 10 11 13 14 15 16 rings
6 18 23 24 28 29 33 rings
6 19 25 26 30 31 32 rings
6 27 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
032D8AB500000013

> <PUBCHEM_MMFF94_ENERGY>
104.0757

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16370727024037585927
11135926 11 18056753459070340560
11445158 3 18273502277870981951
12166972 35 18334588931949239838
13383661 66 16759137490852113775
133893 2 18201995564247443059
14040221 310 18058166117127196828
14747281 78 17896581934947331677
15297060 5 16878221949018363285
15419008 47 18187089446571022717
15439362 3 18197784512619039384
15975801 100 16154544247398073676
16067690 210 16298381366785871900
20764821 26 18341895169008577060
24771750 20 18123483923302273726
4017518 198 16455476568916685325
4403749 210 9222355508950139478
44802255 64 17686326982550599960
46194498 28 18115306803644756840
5081480 168 18411132524263481293
5776283 40 18191574272860251125

> <PUBCHEM_SHAPE_MULTIPOLES>
775.31
14.74
4.54
3.46
8.39
5.09
-1.37
-9.33
-4.72
5.24
-0.09
-5.4
1.42
4.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.936

> <PUBCHEM_SHAPE_VOLUME>
428.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$