54679651
  -OEChem-04252404493D

 35 36  0     0  0  0  0  0  0999 V2000
    5.2334    1.9358   -1.3038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.2721   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2403    1.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.9655    0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.7395   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -1.3522    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -1.1237    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.9318    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.6200    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -0.3077    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -2.3081   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.1324    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.8768   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -2.5834   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.9748    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -0.8324    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.2791   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    1.7327   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.0746   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.2080   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925    3.3394   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -2.0977    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.5991    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -2.8313   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -0.1133    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -0.5822   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -3.3414   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    1.4048    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -1.8302    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    2.7319   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420   -0.4827   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -2.9662   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    3.8905    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    3.4184   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    3.7678    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679651

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.14
11 -0.04
12 0.2
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.53
20 0.19
21 0.28
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 -0.43
5 -0.57
6 -0.47
7 0.44
8 -0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 5 acceptor
6 10 15 16 18 19 20 rings
6 6 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342586300000001

> <PUBCHEM_MMFF94_ENERGY>
44.3455

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18335983181132927949
12173636 292 18341600568632681751
12788726 201 18264196088567978099
13544653 18 10447635920513498117
13583140 156 17898018927946646131
14251751 93 18412260649015883823
14251764 75 18337404759178845561
1454969 45 18413386541482694357
15163728 17 18197796430736333045
15534591 1 18334856134248355483
16752209 62 18058433447695563375
17834072 32 18409449146186251533
18186145 218 17632576097441028754
18785283 64 18050570634351104603
19868273 293 18272087223179545770
20645476 183 18413100658783536643
20871999 31 18059009608957447854
21756936 100 18114188587644968520
21864079 5 18260547848682790960
22620623 9 17417232356106619807
22907989 373 18269533083770140911
23227448 37 18335141990334106087
23402655 69 18409451401655920616
23557571 272 17559097986135841290
23559900 14 17346596396681589194
2838139 119 18115298961082019045
312425 83 18198083532705745212
474 4 17967811626424641027
633830 44 18040435482226548962
7832392 63 18408880746283068704

> <PUBCHEM_SHAPE_MULTIPOLES>
396.44
9.39
3.16
1.28
4.24
0.74
0.11
7.83
-2.21
-3.06
-1.2
0.05
-0.41
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.986

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$