49789568
  -OEChem-04232412403D

 37 39  0     1  0  0  0  0  0999 V2000
    3.9700    0.6897   -3.1802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -3.1904    0.5337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.2698    1.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -1.5000    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    0.4502    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    2.6308    0.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.1014    1.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3316    1.4297    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.0661    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.2980    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.3477   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    2.4113    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.9090    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.9362    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.8007   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.9280   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -1.5855   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0694   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.6677    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.2514   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -1.1647   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -1.0054   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -2.7852    1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    0.5115    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.5469    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    3.2402    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -1.3286    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    1.7654   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.9034   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    2.0273    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -2.5631    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    0.7022   -2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -1.7352   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970   -1.5313   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -3.1031    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779   -3.5315    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -2.7445    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789568

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.14
11 0.05
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.28
25 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 0.03
6 -0.57
7 0.6
8 0.01
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 5 6 8 cation
5 5 6 8 9 12 rings
6 10 14 15 18 19 21 rings
6 11 13 16 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
02F7BA8000000010

> <PUBCHEM_MMFF94_ENERGY>
61.4678

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18271815660861364623
11543360 7 17458634448732383900
12363563 72 18060417993253118316
12553582 1 18271821111026351490
12596602 18 14548729646876225738
12788726 201 18126863606981714169
12892183 10 13182735931432475102
13103583 49 13829035424896992398
13533116 47 16486692601666587407
14848160 33 17917423241890972972
14848178 96 11963385207008736071
14866123 147 17984418534677550121
14910302 57 18115291337482991431
14932701 244 14781826219454705283
15003188 33 17894913984112736598
15342816 4 18202004309302277428
15635459 17 18271802488042783850
15664445 248 18265052616510553052
16752209 62 18336818676709896521
1813 80 17632303388424315285
18186145 218 11675144948164065865
193927 3 17560806545484942597
19752476 56 15936126378725865092
20403669 9 18060133219810161383
20626108 58 18265608785157908786
20645477 70 17917423289067210181
20693207 138 18411128152187337925
22907989 373 18261693513907914517
23557571 272 18115286952105857444
23559900 14 18334286583019714992
25222932 49 17985250014091221726
2838139 119 15865777524926754204
3004659 81 18114174194935688018
312425 83 17312824857525006686
34797466 226 16805325522277246495
4463277 69 17632573881322526997
463206 1 18343012281470731295
474 4 13984669190952885351
49207404 50 9439413453362601417
574716 61 16660647388094550263
5895379 119 16300605596772220476
7097593 13 11887393530787358988
90316 7 13470415504373435051
960060 61 18409165536673793357
9709674 26 18265882739488628835

> <PUBCHEM_SHAPE_MULTIPOLES>
455.37
11.09
2.93
2.12
2.69
1.37
-1.05
5.92
-6.23
-0.8
1.35
-1.62
-0.85
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.745

> <PUBCHEM_SHAPE_VOLUME>
254.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$