59158158
  -OEChem-04182409353D

 64 68  0     0  0  0  0  0  0999 V2000
    4.0576   -5.5276   -1.5774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -2.7498   -2.1104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    2.2802   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    4.7905   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -1.0885    0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    3.1227    1.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.6608   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    0.8170    0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177   -0.1205   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.9943    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -0.8152   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.9954    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.1898   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    1.3074   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542   -2.1650   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209   -0.4191    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -3.2125    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458   -1.4095    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092   -2.5779    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    2.4914   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    3.7460   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.4394   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    1.6488    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    3.9463    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.9113    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.6401    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    5.5933   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.0642    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -1.9378    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.9751   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -2.1680    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -4.2426   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -3.4354    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -4.4728    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.3406   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    1.5888    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.5739    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.3633   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.5302   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    2.5455   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    2.7528    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.3245   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.6229   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.8640    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   -1.7673   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -2.7259   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    0.3263    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    0.0824    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -3.7201    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -3.9793   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3590   -0.8978    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541   -1.7908    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4491   -2.2210   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -3.3247    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.4659   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    4.9355    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    6.3785   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    4.9912   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    6.0636   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.6566   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    2.2409    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -1.3808    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -3.6156    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -5.4554    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  2  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  7 60  1  0  0  0  0
  8 26  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59158158

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
14 0.28
15 0.27
16 0.27
2 -0.19
20 0.08
21 0.08
22 -0.15
24 -0.15
25 0.31
26 0.41
27 0.28
28 0.47
29 0.1
3 -0.36
30 0.19
31 -0.15
32 0.18
33 -0.15
34 -0.15
4 -0.36
5 -0.81
55 0.15
56 0.15
6 -0.62
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.6
8 -0.62
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
3 6 8 28 cation
3 7 8 26 cation
6 20 21 22 23 24 25 rings
6 29 30 31 32 33 34 rings
6 5 15 16 17 18 19 rings
6 6 8 23 25 26 28 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0386AE8E00000001

> <PUBCHEM_MMFF94_ENERGY>
109.5452

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18340768234673849764
10928967 22 17972890154643458634
11103572 95 17972899209833075803
117089 54 18339369543729385463
11963148 33 18335410258577032378
12107183 9 18270131102480154809
12608794 3 17695641658055340761
12623949 98 18410014329591154350
12655387 17 18267315227642385469
13533116 47 18337397144849526531
1361 2 18337954614029585187
13782708 43 17821728347755063091
13785724 45 18340780243127745775
13911852 28 18408601436128169653
14863182 85 18264487459360302860
14910700 183 18123456444281512040
15064986 96 17489315118125290821
15448158 91 18267852888206200774
15467298 65 17910950568107332071
17138139 8 17534912879643609106
17492 89 18340485569294476227
17909252 39 18340485552853143970
18365409 1 17399801995803747868
19301676 85 17906158565640978271
19301679 30 18408881824167399041
20028762 73 18122339344155262971
21197605 99 18194118740240149586
21792965 301 17328576740357839578
25222932 49 18412544348986302862
3178227 256 18339355392407887208
3737641 26 18341329999084500108
3886686 26 18125731084841851889
3991529 202 18191330264159487851
404807 14 18195537991420543403
4461854 278 18196087979114529986
49967989 163 17547016226369711574
50009960 94 17970603256483904090
50080093 196 18051109678079278390
5104073 3 18272376352304942857
5309563 4 18410291398068328758
613672 6 17907835342010653598
6441014 3 18050004394163188475
7970288 3 18193555562732790587
86090 222 17458631155057224531
9831232 110 18261675995474721039

> <PUBCHEM_SHAPE_MULTIPOLES>
662.64
16.91
8.38
1.41
32.92
0.39
0.07
-22.03
-5.97
-10.62
1.76
-0.79
-0.92
2.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1423.706

> <PUBCHEM_SHAPE_VOLUME>
366.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$