49789981
  -OEChem-05042408353D

 33 35  0     1  0  0  0  0  0999 V2000
    3.6588   -0.8055   -3.1318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -2.4151    1.9420 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.8613    0.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    2.9670    0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6403    0.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    2.6455   -0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    1.7110    0.9162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1233    1.7004    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.5763    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.9279   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    0.0356   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.1702   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.3004    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.4198   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -1.3444    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    0.5570   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6135   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -1.3339    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -1.4902   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -2.2031    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257   -0.3017   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -1.6818   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.6254    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -0.1991    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172    2.7528   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -0.1788    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    1.1063   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    1.6287   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    2.8239    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -2.2959   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.2775    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    0.1040   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0883   -2.3504   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789981

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.2
11 0.05
12 0.08
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.18
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.68
5 0.03
6 -0.57
7 0.6
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 11 15 16 20 21 22 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02F7BC1D00000009

> <PUBCHEM_MMFF94_ENERGY>
45.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18335431200484471235
11578080 2 17605531316071674252
11796584 16 18412549799315358919
12363563 72 18413109454685959568
12549972 3 16196774208777904178
12553582 1 18339657654165882584
12596599 1 18130517395831973163
12633257 1 18272098162555966985
12788726 201 18263094231397006040
12892183 10 15769776823146419465
13402501 40 17988937634383320054
13533116 47 17702952564597443203
13726171 33 18197801963050381788
14178342 30 17914897526459328664
14251740 57 17703236238165373879
14251751 18 18261100834159078874
14251764 30 14978299932740318044
14386348 63 17988928842590084598
14866123 147 17983585100479018761
15342816 4 18408609162531755252
15352361 1 18409722941692858938
15422964 175 17702952413888777884
15537594 2 18260844686662678067
15664445 248 18044103577212717780
16752209 62 18261387785314180321
1813 80 17603861256508362885
193927 3 18130238115778293871
1979834 28 17275107231962684159
20374829 77 18409444774199395763
20403669 9 18413669102041937727
20600515 1 17983568616490066872
20626108 58 17968650507126948330
20645477 70 18272090564558470501
21756936 100 12318010774764051610
2215653 11 18272934929939153525
23557571 272 17916304931655481536
23559900 14 18202291315759060949
239999 70 18271530904977376244
25222932 49 18193832876049624286
3004659 81 18113900429572986102
314173 41 18411986891995287573
338550 245 17897725362140975179
3421961 26 18339917216230336632
38570 142 13541603432227581458
463206 1 18260825956068142818
474 4 10231765499997440889
5104073 3 18271810172551575873
6823239 73 17988658401616355678
960060 61 17894916251855455511
9709674 26 18194401332498843483
9841814 1 18342460356945590312

> <PUBCHEM_SHAPE_MULTIPOLES>
433.38
11.21
2.85
1.68
6.97
0.79
1.21
-8.12
0.44
-0.1
-0.75
-3.66
-0.64
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.025

> <PUBCHEM_SHAPE_VOLUME>
241.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$