50896
  -OEChem-09292115033D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.9609    3.0936    0.9829 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -1.4881    0.1987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -2.4113   -1.3533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -2.9238    0.7320 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.6250   -0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    2.1372    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -2.0348    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    0.2559    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.0496   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.7246   -0.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6798    1.0015   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.7639    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.3643   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    1.4828   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    0.8972    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.8655   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.2797    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.7439    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.1727    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.7765    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.5079    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.5039    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -0.9995   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -1.8720   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -2.1984    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.2894   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -2.4185   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -1.2953   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -0.8475   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.5628   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.5312    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    2.2427   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    1.2009    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    0.7218    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.9782   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -1.7312    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -1.7720    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -3.2692    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50896

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.34
11 0.08
12 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.39
2 -0.34
20 -0.14
21 0.18
22 -0.15
23 0.16
24 1.16
25 0.28
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.34
5 -0.36
6 -0.17
7 -0.43
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
6 11 12 14 15 16 17 rings
6 9 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000C6D000000001

> <PUBCHEM_MMFF94_ENERGY>
68.637

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18060415785634939840
10378564 45 12035440628600392104
10498660 4 11314302867015850485
10595046 47 18336272327127496484
10753850 27 18187362146781860883
10939801 23 18269834384595438094
11545043 162 18131349695984915553
11796584 16 18270122297163882844
11809386 21 18407760318227760963
12236239 1 18187089464009939101
12596602 18 18272930501748789248
12616971 3 17676499298017127676
12633257 1 16271646801279701853
12760667 363 18341612659682908079
12892183 10 16701745943351432212
13583140 156 17203317888792075144
14211702 104 18409736178887754954
14216079 64 18341896333746457207
14251751 18 18342738520185777090
14347332 77 18411420635518305341
14848178 5 18408601448860162406
15163728 17 8070033302119402432
15183329 4 17822014215892317966
15188451 53 18341887493774834071
15250474 111 18335423443609536162
17857418 61 18409449193377994838
1813 80 18187090537888686548
193927 3 18337402624600107103
19784866 240 18114180860793236853
20028762 73 18335979780031246906
21033648 29 15841561738707276001
21637258 2 18335132103182286236
23559900 14 18341602755177678705
3004659 81 18337684074302958156
312425 54 17845380942426836610
316301 35 18269271425192343274
397830 11 18059844074686635096
463206 1 17822298942444167426
5104073 3 18130792273533345089
531348 171 17822849767588997093
559249 180 18335981987474806629
59755656 520 18267306440044930413
60123966 16 14346091828101492454
76465 3 18259984843258882620
7970288 3 18260827120136057306
96874 4 18187354403573745746

> <PUBCHEM_SHAPE_MULTIPOLES>
466.08
16.42
3.06
1.38
9.82
0.67
0.28
13.58
-3.76
-3.65
-0.34
1.9
0.16
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.401

> <PUBCHEM_SHAPE_VOLUME>
265

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$