9662652
  -OEChem-05052403403D

 45 48  0     0  0  0  0  0  0999 V2000
    6.2162   -2.9544    1.7740 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.3781   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.8142   -0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.2917    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    0.3968    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339   -0.2769    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.4800   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    2.1991    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.0168   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.1001    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    2.6903   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    3.5564    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -0.2707   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.3616   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.0957    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    3.9681   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    4.4044    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -0.9889   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.9151    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.6926   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.5856    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -2.3631   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -2.3095    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -0.4086    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.3123   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349   -2.1171   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295   -1.0760    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1832   -2.0028   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    2.3119   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    3.9015    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.3961   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.7297    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.0642   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.8321    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    4.6845   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    5.4414    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -0.3633    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -1.7530   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -1.5445    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -2.9274   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    1.0538    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.4205   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -2.8323   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2830   -0.9481    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0154   -2.6199   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9662652

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
58
56
53
39
34
32
73
62
46
30
72
37
51
71
22
40
44
52
75
65
59
5
38
74
50
28
67
33
16
69
21
12
25
20
55
43
31
42
70
60
7
17
49
57
48
36
41
19
27
61
68
14
2
66
15
24
63
4
45
64
35
8
29
3
47
18
10
13
54
11
23
9
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.09
11 -0.18
12 -0.11
13 0.57
14 0.18
15 0.48
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 0.41
25 -0.15
26 -0.15
27 0.16
28 -0.15
29 0.15
3 0.33
30 0.15
34 0.06
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.49
40 0.15
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.46
6 -0.62
7 -0.24
8 -0.2
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
1 6 acceptor
5 3 7 8 9 10 rings
6 18 19 20 21 22 23 rings
6 3 8 11 12 16 17 rings
6 6 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009370BC00000006

> <PUBCHEM_MMFF94_ENERGY>
82.601

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18340210695988643012
10595046 47 17986117538241505825
10622 236 17315622998822917522
11963148 33 17980192316744130991
12107183 9 18128272108038028377
12166972 35 18040437668074577046
12422481 6 17275101708845368095
12616971 3 18273217534687623559
13533116 47 18336265747147402129
1361 4 18050004691375560571
13782708 43 18113337540202917443
14068700 675 18411983524698749392
14150023 79 18122065566188026452
15250474 111 17702378654019871703
15324884 4 16984338999187270844
15927050 60 17979920737224000486
16991971 28 18342751714768753838
16993427 108 18043232579625601410
18222031 100 18341619191610617146
1979834 28 16988574497896358167
20028762 73 18201721751899493119
21049683 118 16911703439637307840
21344244 78 18060698394414522953
21424621 283 8285902567705988662
23522609 53 18047790111379132581
23559900 14 17604157033699346971
3004659 81 18130801096039216157
32027 91 18334015029892536987
397830 11 14476952428736040759
4058900 60 17759247688335692292
4073 2 17975700803496882347
463206 1 18333455335002456939
5104073 3 18058742424317996635
7970288 3 18339080380481607726
9841814 1 18340496637483473524
9849439 229 8069450457829656014

> <PUBCHEM_SHAPE_MULTIPOLES>
543.16
16.3
4.48
1.38
28.61
5.3
0.16
-19.26
-2.87
-5.72
-0.64
-1.45
-0.75
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.338

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$