165416318
  -OEChem-09272321133D

 64 67  0     1  0  0  0  0  0999 V2000
    5.2214    3.6171   -3.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    3.2390    1.1979 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066    3.1871    2.4064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    1.4398    2.3764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    1.8884   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444    1.9385    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -1.0826    0.0952 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5724   -0.1240   -1.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.7108    1.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.2565    3.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -2.0183   -0.7798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9875   -1.3093   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -3.0355    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.2823   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -1.5359    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -4.3121   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.7714   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.0095    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -5.3113    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.1447   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7211    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -6.5785   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.9201   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801   -0.3694   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.8389    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.2626    3.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.1814   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -0.1080   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.2779   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    0.6674   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.0144   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    1.6029    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    1.0181   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    2.6354   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    2.3430   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    2.4442    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -2.5476   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.9572   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.0147   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -3.3105    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -2.6014    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    0.3630   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.9560    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -2.6300    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.2976   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -4.7678   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0990   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -4.8574    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -5.5729    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.8239    3.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -7.2797    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -7.0750   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -6.3556   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.2476    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.9438   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.8202    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956   -0.8567    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.0440    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -0.5004   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    0.8694   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0419   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.8505    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.7754   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    3.6631   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  2  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165416318

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.57
11 0.27
12 0.3
14 0.33
15 0.45
17 0.57
18 -0.33
2 -0.34
20 0.12
21 0.08
23 -0.15
24 -0.15
25 0.4
26 0.04
27 0.08
28 -0.15
29 -0.14
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.18
36 1.3
4 -0.34
5 -0.57
50 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.81
8 -0.48
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 22 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
3 9 10 26 cation
5 9 10 18 21 26 rings
6 20 23 24 27 28 30 rings
6 29 31 32 33 34 35 rings
6 7 8 11 12 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
09DC0D7E00000001

> <PUBCHEM_MMFF94_ENERGY>
95.8987

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17979081483655863521
10556698 54 16054347900380346161
10794284 68 17685248300827991819
11479125 193 17604430837728408876
11505856 67 18270116954224281301
12633046 712 17703525388655174514
13540713 5 17751618061513361626
13583140 156 16732974285203416158
13726171 33 18265905837823097276
13782708 43 15123217901532303245
144659 39 17748834003144377691
14790565 3 18340492170685967277
14840074 17 18259708886682534773
15001296 14 18272366507417766753
15183329 4 15051733062414799824
15297060 5 18342176683335780186
15721738 15 15984558702146339476
16090146 7 18337372894816086707
16991981 162 18266465488724384718
17844677 252 16630229377384536465
17913733 40 17240490216743332672
19319366 153 17985552147886798067
21033650 10 17703790344427171587
21120745 212 17904492044703989887
21458453 9 16081381768564666977
21585480 29 16153723058441128833
21792965 68 17987499572759887760
22122407 14 17604698963777555781
2747138 104 17774147025054875855
397830 11 16081380669000473293
4173938 77 17823154435474198220
437795 70 16056611910811868992
4756261 7 13337874965144464548
5223283 242 15553898688769430384
9658208 31 18131345310923805698

> <PUBCHEM_SHAPE_MULTIPOLES>
689.25
15.14
5.67
3.25
2.07
9.33
-2.03
-15.01
2.05
-5.96
1.37
1.75
-1.5
-6.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1462.267

> <PUBCHEM_SHAPE_VOLUME>
386.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$