57394350
  -OEChem-04192422113D

 55 58  0     1  0  0  0  0  0999 V2000
    7.6213    2.7334   -0.9576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.3940    0.7394 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    2.8561    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    4.8355    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.7526   -0.3726 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.2377   -2.3451    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.8013    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5152   -3.6176   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -1.4877    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -2.7985   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -2.5405    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500   -1.4886   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -2.2269    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.6369   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.9898    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470    1.4121    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234    1.2471   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -2.8897    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    2.7975    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    2.6325   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.0369    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    3.4078   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -4.3591    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.1227   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    3.6060    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.2198   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -0.5818   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.1030   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    0.3014   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    1.6438   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910   -3.4021    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -3.9600   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -4.5192   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -1.7157    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8860    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -2.5795   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -3.3862   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -1.7279   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -3.4327   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -1.6988   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6485   -0.9032   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -3.0633    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.3536    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    0.9161    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.6730   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    3.1075   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    4.4855   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -4.6590   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -4.8473    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -4.7365    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.6356   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -1.6228    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    3.1455   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -0.0701   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    3.4101    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 55  1  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  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 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57394350

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
12 0.37
13 0.18
14 0.1
15 -0.14
16 -0.15
17 -0.15
18 0.05
19 0.09
2 -0.08
20 -0.15
21 0.33
22 -0.15
23 0.18
24 0.05
25 0.63
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.18
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.84
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 -0.57
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
3 3 4 25 anion
5 2 6 15 18 21 rings
6 14 16 17 19 20 22 rings
6 24 26 27 28 29 30 rings
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036BC4AE00000001

> <PUBCHEM_MMFF94_ENERGY>
82.9266

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 16 18190201108319307316
10454371 7 18340495542821006708
10670039 82 18337105778389033752
10951579 204 18338255825351803388
11374522 363 17468751897282159124
11477941 20 18056751255102725863
11513181 2 18128534860408433103
12788726 201 18337385045568367058
13347071 3 17832154088772027924
14114211 80 17986398789721428105
14251757 5 18341891879342735705
14251764 75 18194971747037074521
14347329 18 18336541707523125282
14394314 77 18411424978063408433
14765038 42 18129117657817120817
14790565 3 17980482265897025585
14931854 50 18337941347133557765
14932702 115 18201715128732316688
15001296 14 18118402835273165137
15289351 153 18336255861061173112
15297060 5 18272938189038680865
15320467 1 18337673018846881608
15538507 32 17979357791232899164
15705408 1 17332206177375864871
15876981 60 18265334082991417871
16992787 43 18409445848806954709
16993438 75 18115600377486286562
18608769 82 18335144237082459587
19053607 189 18337095770920692440
245318 6 17968960594553507701
2838139 119 18336265734510673162
312425 83 18200881664543386814
3493558 16 18261401099923651796
437795 83 18339088215303367436
437795 96 17548129391487466456
44249763 50 17845639482636960482
469060 322 15213311837257856491
5047190 69 18269550719196709952
5171179 24 17913763083651953561
563151 97 18335140903961282866
6036956 94 18192713350270264741
6608658 132 18270109253053124759
6700243 42 17697915739821429838
7288768 16 17676492718195867483
9980921 221 18194430890970391932

> <PUBCHEM_SHAPE_MULTIPOLES>
601.4
16.25
6.25
1.1
24.04
1.5
-0.15
10.75
-6.34
-5.03
0.84
-0.65
-0.25
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1273.884

> <PUBCHEM_SHAPE_VOLUME>
339.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$