66760936
  -OEChem-04242419063D

 41 42  0     0  0  0  0  0  0999 V2000
    2.8165    4.3834    0.3482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -3.1290   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -2.2246    1.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -1.2879   -0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -2.0743   -0.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    1.3745    0.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.1029   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.4155    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -0.8396    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -1.9701   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.9307   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -0.8816    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -2.2211    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    0.1119   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -2.0887    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    1.0844   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    1.7281    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    2.4138   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    2.7333    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    2.1121   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.1878    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.8747   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -0.9733    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -1.4368   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.9849   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.4503    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.0714    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.8715    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.7229   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -0.3638   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.2764   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.8497   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    1.9618    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132   -1.9653   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    3.2015   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    3.0486   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    2.3508   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    1.5337   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    2.4117   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    3.1403    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.7039    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66760936

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
200
198
24
96
124
77
194
209
137
185
103
127
192
195
65
184
70
167
126
211
203
95
139
213
158
14
106
36
87
129
64
210
140
25
143
109
72
66
199
118
78
54
173
48
141
53
133
92
125
188
16
152
90
39
206
82
161
55
47
128
131
160
40
153
193
181
190
134
170
145
191
30
100
135
202
201
132
119
98
29
69
38
178
159
68
102
13
171
27
179
113
204
164
117
150
104
114
26
46
151
168
154
35
94
83
51
147
197
81
148
37
196
42
97
146
45
49
111
116
19
169
6
101
212
67
88
182
149
8
144
61
56
136
22
58
174
34
163
142
122
165
71
91
166
62
172
20
120
123
15
115
4
155
31
73
21
75
23
93
110
180
3
112
10
183
105
187
108
89
59
44
186
63
57
176
207
41
121
50
157
79
208
175
12
52
84
99
17
162
43
7
138
33
205
156
74
130
177
2
76
107
80
189
5
85
28
60
32
9
86
18
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.36
11 0.57
13 0.3
14 0.27
15 0.57
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 0.27
21 0.27
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.15
4 -0.48
5 -0.73
6 -0.81
7 0.12
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 cation
5 4 7 8 9 11 rings
6 7 8 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03FAB0E800000001

> <PUBCHEM_MMFF94_ENERGY>
42.814

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17832720332300486740
11221954 11 18339090392387166231
11370993 70 18411133654293690473
12422481 6 18265309838270433296
12633257 1 18261099743079013059
12788726 201 17830183398583245002
13402501 40 18044654196831555021
14251764 38 18411416233134836557
14466204 15 18263918856712624034
14790565 3 17975418228977739916
15042514 8 17544188278136533266
15081414 286 18269568151772066554
15238133 3 18260269642593099342
15442244 35 18410856546807960002
1601671 61 18411142429048675718
16087824 20 17978513031248585909
17492 89 18410858801967204947
17859628 37 18409449180493034974
20621476 13 18410570648373864597
20715895 44 18268709412317408425
21279426 13 18340498819986126516
21475661 188 18335415747354734743
21860390 5 18129384799981088391
22749437 52 18411984676303943785
23558518 356 18043531814260002923
23559900 14 18341891892085518192
345986 75 17101416083285698122
5081480 168 17127933108291272151
5939293 188 18339078177146651062
6328613 192 18334866026164654300
7832392 63 18411416193926509399
9981440 41 17977660136731877154

> <PUBCHEM_SHAPE_MULTIPOLES>
407.36
8.92
4.75
0.9
9.77
2.24
-0.01
4.76
-0.55
-2.44
-0.24
0.3
-0.06
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.885

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$