50913996
  -OEChem-05102407333D

 65 67  0     1  0  0  0  0  0999 V2000
   -2.9041   -2.5900   -0.3049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -3.6387    1.0357 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -1.9576   -0.1092 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -3.4182   -1.0584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273   -0.6407    2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    0.7496    1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.3377   -0.2524 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5785    3.9071    0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    0.3448    0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.1617   -0.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    2.0219   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0948    1.8046   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.0471   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.7846   -0.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    3.2281    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    1.5507   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    1.2570    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    3.0064    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.3014   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.9711   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.1945    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.8487    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604   -0.7858   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -0.5599    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -1.9201    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -1.3166   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549   -0.0506    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -1.9189   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -0.0520    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -2.7322    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -2.7702   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660   -0.9032    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757   -2.2623   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    2.3462   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.5519    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.2442   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    2.1340   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    3.9781    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    2.9602    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582    1.4815   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    2.3807    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    2.1919    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.9205    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    2.7102    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    3.5567    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    4.7027    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    3.5393   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    3.9472   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    3.5987   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.1027   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    1.2286   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    1.1435   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    0.3148   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -1.5354    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -2.6188    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -2.0893   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -0.5110   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -1.7414   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273    0.8373   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.7035    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638    0.2792    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    1.0030    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -3.8317   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0710   -0.5081    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325   -2.9249   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 53  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  2  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50913996

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
170
186
87
58
181
208
45
171
76
51
141
54
153
209
102
165
179
180
68
195
142
32
182
189
72
36
164
185
206
119
168
207
197
118
138
166
104
158
47
151
126
143
156
109
161
163
26
149
183
105
199
152
100
167
190
155
162
85
134
194
123
160
159
19
201
178
187
184
73
15
97
61
81
44
55
200
135
198
113
89
96
17
172
27
173
37
192
50
98
66
69
46
71
176
42
148
117
124
128
7
28
115
88
111
48
59
177
125
31
78
14
30
116
144
34
147
108
90
106
132
120
191
41
33
137
146
203
18
62
53
80
79
38
91
157
150
39
101
205
154
83
193
16
103
25
86
10
136
174
204
57
202
84
129
8
133
35
82
121
67
49
110
139
175
3
56
12
74
196
70
43
77
93
122
20
99
24
145
169
94
11
130
13
107
188
64
140
95
65
114
75
60
22
9
127
40
5
6
21
92
2
112
23
63
131
52
29
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.73
11 0.27
12 0.27
14 0.06
15 0.27
16 0.3
17 0.33
18 0.27
2 -0.34
21 0.57
22 0.57
23 0.3
24 0.12
28 0.18
29 -0.15
3 -0.34
30 1.02
31 -0.15
32 -0.15
33 -0.15
4 -0.34
46 0.36
5 -0.57
53 0.37
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.81
8 -0.9
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
3 12 19 20 hydrophobe
3 23 26 27 hydrophobe
6 24 28 29 31 32 33 rings
6 7 9 12 16 17 21 rings
6 8 11 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0308E2CC00000001

> <PUBCHEM_MMFF94_ENERGY>
106.0656

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10580692 12 18412265035122148089
11135609 12 18341887537273418988
117089 54 17772206214901435614
12107183 9 18271539589728641369
12422481 6 17989208191816492527
12596602 18 17489874830174348906
13402501 40 18408041818631754090
13533116 47 18201159974318584481
1361 2 18338796831240798242
13690498 29 18187363203386390869
13782708 43 18335700568084828997
13989917 61 18195249042868739795
14347332 77 18260543390422380553
14556957 393 14851877024388512981
14910302 57 18335693949297658669
15001296 14 18265889331747158562
15183329 4 18335699468847546987
15361156 5 18041291992836085533
15475509 8 17676485060707093317
15927050 60 17767122386544891524
1813 80 17096633495979227893
18608769 82 18410570712977455830
20028762 73 18131073766001251894
20505436 4 16913972809914468692
20775530 9 18341601625131170598
21033650 10 16515954892643996757
21641784 216 15719656715851437301
21703447 108 18272645792203574488
23522609 53 18119562953000800141
23559900 14 18266737068540135569
23569914 152 17760608549371809423
23569943 247 18260827082172416467
25222932 49 18413666916288797550
2838139 119 9223231828143231193
3004659 81 18260264195920323401
404807 14 18197508311867520523
437815 12 18410858784834191409
439807 62 18259984838273013590
444735 86 18113892745718374946
46194498 28 17894911871242554300
463206 1 18336550515931733058
508706 21 17822017479729950730
5309563 4 18341334418394578208
59755656 215 18334576853942079602
6697151 62 17987497300232284581
7970288 3 18341050722893505638
86090 222 18260827145968885746
8863177 126 18411697707589288516
9831232 110 18335700559468326039

> <PUBCHEM_SHAPE_MULTIPOLES>
627.51
16.81
4.46
1.43
2.96
0
-0.36
14.68
-0.49
-1.99
-0.2
-0.22
-0.37
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1309.284

> <PUBCHEM_SHAPE_VOLUME>
359

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$