72669171
  -OEChem-04192410483D

 65 67  0     1  0  0  0  0  0999 V2000
   -4.0788   -2.5623    0.6943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -0.6230   -2.3933 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    0.7003   -1.2011 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    0.2036   -0.5346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -1.2313   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -1.4308   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    0.8779    0.3067 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6528    2.8578   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.2930   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -0.3044    1.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.3553    0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5123    1.6188    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.1729    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    0.6744    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2694    2.4002   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.5768    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.6797   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.7473   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1038    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.9006    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -0.1978   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -0.4686    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166   -1.2769    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -0.3660   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -1.5080   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -2.6056    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -0.7967    1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -1.6690    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    0.3250   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.2893   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151   -2.2810    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7429   -0.2869   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8547   -1.5899   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.7784    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.4052   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -0.5205    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1039    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    2.0173   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    3.2858   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    1.7845    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.3437   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.1308   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    1.6079   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    2.1448   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    1.3226   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    3.2941    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    3.2670    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    3.5547    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    3.6875    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    0.9459    2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.1559    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    1.3608    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    0.5457    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -2.2574   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -1.9521   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -2.4656    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683   -3.3377    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -3.0660    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -1.4754    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -0.7402    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832    0.2067    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    1.3387   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -3.2959    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6301    0.2506   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8290   -2.0663   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 53  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  2  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72669171

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.73
11 0.27
12 0.27
14 0.06
15 0.27
16 0.3
17 0.33
18 0.27
2 -0.34
21 0.57
22 0.57
23 0.3
24 0.12
28 0.18
29 -0.15
3 -0.34
30 1.02
31 -0.15
32 -0.15
33 -0.15
4 -0.34
46 0.36
5 -0.57
53 0.37
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.81
8 -0.9
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
3 12 19 20 hydrophobe
3 23 26 27 hydrophobe
6 24 28 29 31 32 33 rings
6 7 9 12 16 17 21 rings
6 8 11 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0454D7F300000002

> <PUBCHEM_MMFF94_ENERGY>
107.1583

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.82

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113336410119837239
11135609 12 18337942480429956240
11456790 92 18129954468624428691
11524674 6 17775281695048002479
117089 54 18127700318678590526
12166972 35 18114180856313978253
12373685 5 15647048309632819184
12760667 363 18272366486864939459
13673619 4 17704070694207204513
13782708 43 17676763245258359003
14040221 8 18040991810063152061
14068700 675 18410572890367950761
14341114 176 16486967393563422424
15183329 4 18186239523961718427
15301273 46 17418376874163673693
15352257 5 18186800300946745227
15721738 202 18060701710682832048
16991971 28 18342187669646001828
18393751 57 13110962041923904653
20028762 73 18341892995634046419
20691028 202 11023236876631939290
21033650 10 16370996366185808445
21150785 3 18040155128320289156
21223535 225 14273724115374957375
21267235 1 18272091608451814261
21792934 111 17775558750692983601
21792938 703 18337124414759260786
22223350 30 17343770771582866315
23198884 109 16008746879825394125
23522609 53 18044401360591779044
23559900 14 18263075677903386329
249057 3 18333726906575477213
2747138 104 18060137652095117610
2838139 119 8286197219478670627
3004659 81 18260826033872749977
3383291 50 18059853991687545695
34797466 226 17132110261009528416
4098825 35 17530959164277828909
4107672 100 17676758796294564093
439807 62 17967809444660784943
4461854 278 17846503668105792246
497634 4 18259984842794717717
5028188 123 18199762354249798180
5104073 3 18131632300981397001
6697151 62 18199164313881474565
9896288 288 17702673120887374641
9962374 69 17631722889265937669

> <PUBCHEM_SHAPE_MULTIPOLES>
627.51
22.39
2.79
1.63
7.28
0.46
0.18
-14.63
-3.74
-1.25
0.78
1.67
-0.02
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1308.982

> <PUBCHEM_SHAPE_VOLUME>
359.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$