53316294
  -OEChem-04262412263D

 65 69  0     1  0  0  0  0  0999 V2000
    5.1777    1.0324    4.9923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    3.5301    0.9191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    2.9938   -1.1687 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634    1.4390    0.3259 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.7666   -1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    0.5248   -1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -1.6106    2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6900   -2.1766   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.1131   -1.7620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.5245   -0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.0560   -0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.2931   -0.1524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5674    0.1693   -2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.4917   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.8354   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.0010   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -0.7068    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    1.8933   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.9325   -3.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.0066    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163   -0.4884   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.0632    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.1158    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.2395    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.8652   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.7492   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    2.6931   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -1.7848    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -0.5786    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.7766    3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -2.3936   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    3.5770    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -1.8472    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    3.5491    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -2.1705   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.3675    3.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.4494   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    2.6629   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988   -1.8207    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -1.9295   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -2.3027   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.4047   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    1.6668   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.6814   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    2.0107   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.6292   -4.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    0.7468   -3.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -3.0103    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997   -1.7406    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -1.8543    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    0.5856    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    1.2072   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.7876   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.5268    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -0.9068    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.5156    3.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -2.6169   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    4.2438    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    4.2018    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.7051   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -0.8997    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4628   -2.6238    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -1.3923   -3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -1.5776   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914   -2.9949   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  2  0  0  0  0
  7 33  1  0  0  0  0
  7 39  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 30  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  2  0  0  0  0
 26 53  1  0  0  0  0
 27 34  2  0  0  0  0
 27 38  1  0  0  0  0
 28 33  1  0  0  0  0
 28 54  1  0  0  0  0
 29 36  2  0  0  0  0
 29 55  1  0  0  0  0
 30 36  1  0  0  0  0
 30 56  1  0  0  0  0
 31 37  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  1  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 34 59  1  0  0  0  0
 35 37  1  0  0  0  0
 37 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316294

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.18
10 -0.7
11 -0.82
12 0.53
13 -0.04
14 -0.12
15 0.55
16 0.51
17 -0.14
18 -0.14
19 0.14
2 -0.34
20 0.51
21 0.71
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.08
36 0.18
37 -0.15
38 1.16
39 0.56
4 -0.34
40 0.28
44 0.4
5 -0.43
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
7 -0.36
8 -0.36
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 9 10 11 15 cation
5 7 8 33 35 39 rings
6 17 23 24 29 30 36 rings
6 18 25 26 27 32 34 rings
6 22 28 31 33 35 37 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032D8AC600000019

> <PUBCHEM_MMFF94_ENERGY>
109.7807

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 15285655274306332584
11456790 92 17967255317683169603
11578080 2 18130785647199997224
12156800 1 18335977597338015072
12422481 6 17917152801297032529
12633046 712 17272590334288678718
12788726 201 18187373142167417499
13383661 66 13480856505614761881
13583140 156 17489022639822461742
13782708 43 17917157100290959806
14705955 166 17417547821148471499
15131766 46 15696854050928346266
15297060 5 18125457327266783005
20511986 3 17531535290948652428
20764821 26 18410863174480743313
208703 8 18115609139404192403
21033648 29 18060135440408590651
21792961 116 17416979323126212054
22223350 30 18124311606080504008
244849 19 17846489302093579886
25223398 141 18270972249490084966
3052486 1 18335423456415128405
345986 75 18040430018521577026
42626532 9 18058172730986124402
469060 322 16517344640432933320
56638632 10 16268802446229535865

> <PUBCHEM_SHAPE_MULTIPOLES>
764.81
15.52
4.01
3.79
5.6
3.53
-3.02
-9.65
-6.53
6.24
0.37
-8.94
0.61
2.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1668.039

> <PUBCHEM_SHAPE_VOLUME>
418.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$