69434712
  -OEChem-04262406123D

 37 38  0     0  0  0  0  0  0999 V2000
    1.1649    1.9375    1.1896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -3.0650   -0.4002 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.8429   -0.6068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090    2.8180   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -3.9878    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -3.5622   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.1581    1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.7959   -0.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.5406   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    0.0390    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.2969    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.3051   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.0057    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.7883   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -1.1367    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.5212   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.3928    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3676   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -0.4037    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239    0.9252    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.3400    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.5795   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    1.9333   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    3.5078   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -2.6199    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -1.5679   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -1.0104   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.2643   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -2.1740    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -1.4189   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101   -0.8694    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    1.4353    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    3.3987    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.2634   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873    3.0534   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005    3.5964    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    4.5249   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  3  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69434712

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.09
11 -0.17
12 -0.18
13 0.72
14 -0.15
15 -0.15
16 0.08
17 0.18
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 0.28
25 0.15
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.65
6 -0.65
7 -0.57
8 -0.79
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 10 17 18 21 22 23 rings
6 9 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04237D5800000001

> <PUBCHEM_MMFF94_ENERGY>
66.5578

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18054239735118633014
11014199 57 17400642018059285886
11720765 8 17702107963689852766
12107183 9 18334562535407351514
12363563 72 9079121097805831923
12633257 1 17898274014580603051
12769317 202 18270675364312887283
12788726 201 17977929512765732635
12925494 130 18337670790275904321
13402501 40 18410858771954447305
13544653 18 9727642721428997138
13944108 23 17980199682149125101
14114206 34 16845299310971204009
14114211 80 18130520686040243425
14251757 5 18198068177754718400
14251764 38 17979633438625304457
14251764 75 18411426089821550225
14341114 328 16443073823703077318
1454969 45 18269835475691893375
14790565 3 18409171038659378628
151778 21 18339354163376697043
15575132 122 18409444821728892453
21033648 29 18341886432918633392
21279426 13 18342746178613677956
21756936 100 18265610064778821974
21864079 5 18411127039711355591
23559900 14 17977945683976549719
2637199 183 18411138060613547306
2838139 119 18410571807956596590
3298306 158 18342453716825728701
4058900 60 18335430014829994843
5283173 99 18053099812180673824
57724786 102 17912655609829673481
59755656 520 17241041128435803546
613672 6 10737272546436117689
7808743 9 18337952419100440290
7970288 3 9583526403624112580

> <PUBCHEM_SHAPE_MULTIPOLES>
463.9
12.66
4.48
1.06
1.91
1.47
0.09
-13.23
-1.12
0.61
-0.85
-0.06
0.31
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.541

> <PUBCHEM_SHAPE_VOLUME>
267.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$