17297684
  -OEChem-04252401333D

 38 39  0     0  0  0  0  0  0999 V2000
   -5.9036   -2.1670   -0.4854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -2.6849   -0.2997 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206   -0.7704   -1.5645 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    2.3670    0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.1287    1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.2154    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.0724    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.0099    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.5838    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    0.6497    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    0.0602   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.0174    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -1.2851    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    1.3040   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    0.1923    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.3972   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.0560    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -0.3311   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    1.5170   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.8429   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.4436   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    2.6815   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.9068    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.4963    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    0.4107    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.4087    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.8897    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.0533    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    0.0065   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.6463    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    0.2429    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.8041   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -2.0553    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    2.5166   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332    0.6245   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    1.8255   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280    2.9901   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    3.5123   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17297684

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.15
11 -0.15
12 0.12
13 0.5
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.38
20 0.18
21 -0.15
22 0.28
27 0.37
28 0.15
29 0.15
3 -0.19
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.36
5 -0.73
6 -0.55
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 12 14 17 19 20 21 rings
6 9 10 11 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0107F11400000001

> <PUBCHEM_MMFF94_ENERGY>
72.7583

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261384521186683317
10670039 82 18114180804937563180
11578080 2 16952516989310982439
12166972 35 17313668256179292981
12236239 1 17385438821673781128
12596602 18 16298397876386858176
12916748 109 18408884061823702658
12954195 1 18272375213500331737
13402501 40 18202846560588405166
13631057 29 16154282753199840483
13668630 136 17275111617788736822
13782708 43 17988921197290231086
14251757 17 17988649523866246030
14251764 30 17274536646290470751
14955137 171 18196942278470023963
15142383 8 14979687580612148787
15183329 4 17968102967817326422
15575132 122 17531242825282214517
19784866 170 11458422440390517466
200 152 15913333472828066322
20567600 247 15841260528271256239
20645477 70 17132123446469345798
21267235 1 18335984268408448051
21857420 4 16546889939200059958
22122407 14 15430043132143388349
221357 26 18202561769765294016
2297311 6 18411702106252679123
23366157 5 17753600244538990619
23402539 116 18410287034365842391
23557571 272 18413388756794281939
23559900 14 18131062779184329584
46194498 28 18201435930494609840
474 4 16587743118521273392
59755656 215 18413106139045521575

> <PUBCHEM_SHAPE_MULTIPOLES>
435.36
14.23
2.31
1.41
5.5
0.16
0.15
-2.51
-5.04
-3.04
-0.5
1.72
0.01
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.803

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$