53239950
  -OEChem-05122414043D

 42 45  0     0  0  0  0  0  0999 V2000
    9.3524   -0.6199    0.2688 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401    1.2666    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.4074   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    1.7074   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -1.7043    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.6812   -0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -1.4395    0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.1208   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.3784   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    0.4684   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.0178   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    1.7381   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.1053   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.8474    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.3078   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660    0.4226    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.7325   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -0.8673   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -2.1460    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    0.5490   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.9664   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    1.4953   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.7920    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7765    0.7668    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.1007   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538   -1.1867    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.2404    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.6869   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    1.8544    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437   -2.0017   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568   -2.7328   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069   -1.2610   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    1.6769   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -3.2110    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.0441   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    2.5437   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -1.5507    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1230    0.5287   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8857   -0.0798    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4193    1.5689    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5483    1.8370   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -2.2306    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  3  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239950

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
11 -0.02
12 0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.47
2 -0.36
20 0.09
21 0.3
22 -0.15
23 -0.15
24 0.28
25 -0.15
26 -0.15
27 0.19
28 0.15
29 0.15
3 0.59
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
35 0.06
36 0.15
37 0.15
4 -0.71
41 0.15
42 0.15
5 -0.57
6 -0.46
7 -0.62
8 -0.49
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 6 donor
1 8 acceptor
3 3 5 9 cation
3 5 7 19 cation
5 3 4 9 10 12 rings
6 11 14 15 16 17 18 rings
6 20 22 23 25 26 27 rings
6 5 7 9 10 13 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
032C608E00000002

> <PUBCHEM_MMFF94_ENERGY>
85.6185

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.026

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260268534580967561
10050765 1 18121216472247836581
10299344 5 18410855468728652400
11135926 11 18334287665858408679
11315181 36 17989490740909378241
11524674 6 16558749048236390575
12166972 35 18261110794626796388
13533116 47 17458614585183997202
13885169 127 18343302548065564073
14251764 18 18410574007317345254
14251764 46 18410855460128161801
14933364 13 18411981369078847008
15131766 46 16268805749518777136
15183329 4 18335417972469807466
15419008 47 15769773537971264106
15510794 2 16988849375375845862
15849732 13 17240763995286030478
18608769 82 18412260653168380715
21150785 3 9079113354275183333
21267235 1 18333169483300447204
23035841 295 18409166619227091119
232437 2 18410855482647659039
23559900 14 18267296715805961976
23569917 315 18261117430114275131
249057 3 15502381153101434146
3004659 81 18261108579055894584
335352 9 18409166640401293101
4073 2 17895478146201970810
4325135 7 18411699880842525935
4339292 15 15912751909019219511
44389302 135 18271517604208277738
5758199 1 18408324389035992115
59755656 520 17967526908679842611
6138700 20 18335419079869639165
99344 41 18342458136321306910

> <PUBCHEM_SHAPE_MULTIPOLES>
512.62
27.91
1.78
0.69
22.3
0.32
0
-2.27
-3.87
-0.7
0.05
-0.45
-0.01
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.318

> <PUBCHEM_SHAPE_VOLUME>
275.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$