50987951
  -OEChem-06192423233D

 29 29  0     0  0  0  0  0  0999 V2000
    4.6594   -2.3467    0.6262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.2866    1.3312 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.4147   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.4571   -0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.0876   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.5104    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    1.3997   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.1642    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.4046   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.7205   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    1.0863    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.0824    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.7617    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -1.4071   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.3410    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -0.4850   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.8175   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -0.1593    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    1.5236    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    0.9707   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    1.5619   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    3.2069   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    2.5814   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    3.4002   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.8132   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    1.4912    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -2.3831   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -2.0113    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.7670    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 17  3  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50987951

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
11 0.19
12 -0.15
13 -0.15
14 -0.15
15 0.35
16 0.07
17 0.48
2 -0.19
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.66
5 -0.56
6 0.44
7 0.3
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 acceptor
6 8 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030A03AF00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0477

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342737386720813547
11578080 2 18191562213124904744
13690532 89 18409444765319668115
13862211 1 18130497609556119127
14115302 16 18340486767706623711
14252887 29 14405194988086329039
14341114 328 10303806592607467999
16752209 62 18273500048429208651
18186145 218 17240760718315543561
192875 21 18409728447977991206
19784866 240 18261672571726805550
200 152 18410851049476551035
20369508 70 17845929744715598265
20645477 70 18336831990908339743
20671657 53 18334012778754446316
2255824 54 18261681466914733900
23402539 116 18059566958790174629
23419403 2 18053344839647971064
23557571 272 17060069115899551021
23559900 14 18337386149327196930
23598291 2 18336841788060895172
2748010 2 16034359302740350483
3004659 81 18341896311585487495
312423 11 18340503221652384297
3286 77 17846492656125239673
474 4 17898296249721714036
6992083 37 18121793728996212760
7364860 26 18339361984829043952
74978 22 18187936109284721226
9981440 41 17613156690923665880

> <PUBCHEM_SHAPE_MULTIPOLES>
328.62
8.8
2.35
1.16
3.19
0.94
-0.03
-5.76
1.91
-2.25
0.11
-0.23
0.38
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.719

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
