54636054
  -OEChem-05032419593D

 76 78  0     1  0  0  0  0  0999 V2000
   -3.2916    3.3773   -3.3812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -0.1779    1.2827 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -2.7882   -2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -1.0218    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.8916    2.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -3.4436   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.5140    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.5133    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    0.0768    1.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -1.2912   -1.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    2.3159    0.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -1.5814    1.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.4405   -1.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9099   -1.7971   -1.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5003   -0.4279   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -0.9392    2.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6804   -1.7333   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.0886   -2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -0.7944    2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    1.4572    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -0.9528    3.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.2209   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    0.1302   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.6925    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.1164    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    3.7521    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0929   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.8662    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -0.6770    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -1.4231    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    4.3781    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    4.3340   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.8290    2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.8240   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.7201   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    1.7178    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505    1.5096   -2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    2.5073   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    2.4032   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.3539   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -2.1134   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.1919   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -1.4291    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.9180    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.0698   -3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -2.7115   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.1009   -3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.9167   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506   -0.7880   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.5581    3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.1889    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -0.0229    3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -1.0778    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -1.7797    3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.9657   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.6693   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.2807   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.5250   -2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    3.9800    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -4.7988   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -4.3721   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -4.1882   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -2.3362   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.2170    3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.4630    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    3.9672    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    4.1791   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    5.4202    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    3.9070    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    4.1189   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.5060    3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -2.3287    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    0.0253   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    1.8230    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823    1.4167   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    3.1994   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 55  1  0  0  0  0
 12 30  1  0  0  0  0
 12 72  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 36 38  2  0  0  0  0
 36 74  1  0  0  0  0
 37 39  2  0  0  0  0
 37 75  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54636054

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.66
11 -0.73
12 -0.76
14 0.28
15 0.3
16 0.3
17 0.3
19 0.28
2 1.45
20 0.69
22 0.54
23 0.3
24 0.09
25 0.08
26 0.3
27 0.28
28 -0.15
29 -0.15
3 -0.56
30 0.2
33 -0.15
34 -0.01
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.18
4 -0.36
5 -0.57
55 0.37
6 -0.57
63 0.15
64 0.15
7 -0.65
71 0.15
72 0.42
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.65
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 26 31 32 hydrophobe
6 24 25 28 29 30 33 rings
6 34 35 36 37 38 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0341AE1600000002

> <PUBCHEM_MMFF94_ENERGY>
111.6026

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.843

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 149 17841993287194110638
11578080 2 18130519642036415999
11595378 159 17531253833515255167
11796584 16 12679456491562725947
12128747 34 17749664108690189026
12422481 6 15575265481231428239
131258 38 16952227851959557224
13751561 76 18335693923427862524
14739800 52 17458071481540999711
15001296 14 16516551999981420237
15160629 35 16227737881844960796
16067690 210 17095821982729233997
17921350 177 18337379475217297440
20764821 26 18202278138752021756
21388113 180 18411132575845455788
23559900 14 17704083892990234690
460360 51 14273450358296364143
46194498 28 18341060700218208768
574716 61 15697707135002955035
6086070 43 18338511916022020502

> <PUBCHEM_SHAPE_MULTIPOLES>
753.18
13.76
4.75
3.49
9.57
4.65
0.45
7.26
-1.66
-4.84
1.91
-1.38
-0.77
5.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1541.512

> <PUBCHEM_SHAPE_VOLUME>
437.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$