2808264
  -OEChem-09202601283D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.3894   -4.9135    1.2649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -4.6313   -1.6346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9517   -2.0698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    2.6418    0.1808 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.8822   -1.0856 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.6705    1.0738 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.8811    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.6034    1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.8511   -0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    0.5943    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.4257    0.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -0.1585    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.9783    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.2220    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -0.0367    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    2.2369    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    2.3588    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.9401   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3899    1.3529    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.8430   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.1038   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -2.6636   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    1.1275   -2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    0.6736    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -3.8164   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    0.4347    3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.8701   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.1272    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    3.3477    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -1.4345    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.2014   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    1.2395   -3.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.4921    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.3995    3.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.5054    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.2815    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 22  2  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2808264

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.29
10 -0.57
11 -0.55
12 0.12
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 1.16
2 -0.29
20 -0.05
21 -0.15
22 0.57
23 -0.11
24 0.81
25 0.64
26 0.28
27 0.15
28 0.15
29 0.15
3 -0.08
30 0.37
31 0.15
32 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.14
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 11 donor
1 7 acceptor
1 9 acceptor
5 3 18 20 21 23 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002AD9C800000001

> <PUBCHEM_MMFF94_ENERGY>
59.8792

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346334682527770612
10906281 52 17631747065880102536
11582403 64 17201326673502938320
11725454 13 17417794146260654104
12160290 23 18054528038449720099
12236239 1 17822013099264572888
12403259 327 18129641077086312792
12422481 6 17824806859135665552
12553582 1 17690573295881941086
12788726 201 17900555775796390874
12839892 36 18333731299872898763
13052359 8 18336829800796732955
133893 2 17831320310363208609
13726171 33 17835274446303928676
13968360 50 18261945255358784951
14251757 5 17977408327236957839
14863182 85 18336550400014685912
15842332 3 17605836048031736110
16752209 62 18265900335389865783
18681886 176 18261686925913788516
20028762 73 18057895834761828903
20505436 4 17605296127798801868
20511986 3 17822847701789141428
20567600 347 18272375226443191239
20600515 1 18271518792663816824
212916 134 18342165661779954616
21781051 124 18117303469600541307
22956985 138 17899979331288191891
23366157 5 17756440265876984467
23419403 2 17396682208488562111
23557571 272 18057893643763628568
23559900 14 17975138643448334107
23598288 3 17897176924982228498
23598291 2 17677053576531331132
338550 245 18333736818763955558
352729 6 18336562585111217657
4017518 198 18341331090265137430
5385378 56 18195817271658078505
59554788 281 18341903960927581192

> <PUBCHEM_SHAPE_MULTIPOLES>
492.38
9.06
5
2.12
0.54
10.37
0.03
-7.65
-1.54
-4.75
0.32
3.63
-0.06
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.472

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$