5484731
  -OEChem-04192420363D

 60 65  0     1  0  0  0  0  0999 V2000
   -0.3961   -0.8251    1.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    1.5059    2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -2.0089   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.0071   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.9403    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -1.6462    0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    1.2415    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    3.0503   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    2.0374   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -0.0850    0.1006 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6710   -0.0445    1.0301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4496    1.2362    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4384    0.8728   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4234    0.0893    1.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6535   -1.1245    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.5105   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.3800   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -1.3464    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.3931   -1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.5335    2.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5227    2.3854    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.9929    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.5037    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.9073   -2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.3196   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -1.5136   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -1.4821   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -1.1256    0.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5621   -1.8925    0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6612   -0.9761    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7618    0.3131   -0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3859    0.9380   -0.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4360    2.0397   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    1.5517    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935    1.7837   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.2652    2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.8149    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.0829    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.2725   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -0.2046   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4990   -1.9557   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -1.9395    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    1.9501    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    3.1517   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    3.3699    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.8435   -3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137   -0.8964   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200    0.6275   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462   -0.8695   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.8709   -3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.8823    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.8037    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -2.3667   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -0.7569    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    0.1084   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    1.3438    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -3.4027    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -1.0966    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    0.8766    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    3.7838   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 57  1  0  0  0  0
  6 30  1  0  0  0  0
  6 58  1  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  8 33  1  0  0  0  0
  8 60  1  0  0  0  0
  9 33  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484731

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 -0.81
11 0.14
12 0.14
13 0.27
14 0.28
16 -0.14
17 0.14
18 0.27
19 -0.14
2 -0.68
20 0.42
21 -0.29
22 0.08
23 -0.29
24 -0.15
25 0.27
26 0.08
27 -0.15
28 0.56
29 0.28
3 -0.36
30 0.28
31 0.28
32 0.34
33 0.66
4 -0.56
44 0.15
45 0.15
46 0.15
5 -0.68
50 0.15
51 0.4
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.5
7 -0.68
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 cation
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 33 anion
5 1 11 14 16 22 rings
6 10 11 12 13 15 18 rings
6 11 12 13 16 17 19 rings
6 11 12 14 20 21 23 rings
6 16 19 22 24 26 27 rings
6 4 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0053B0BB00000004

> <PUBCHEM_MMFF94_ENERGY>
115.2478

> <PUBCHEM_FEATURE_SELFOVERLAP>
108.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15719113548269226786
10670039 82 17916604067669946148
10906281 52 17845391994152967283
11370993 70 17967818257754458834
11578080 2 17388240270539335933
11640471 11 18343587365085643190
12107698 1 18261390001416993608
12156800 1 13794482503285195064
12166972 35 18412543180981778184
12236239 1 18201716241091831374
12403814 3 17988360382546965763
12422481 6 18055660342427088761
12467345 10 18334294253588621547
12633257 1 15575557015137740340
12788726 201 17632589248499475160
13140716 1 17202463658979159467
13224815 77 18060426776382046058
13583140 156 17968098594570155835
13617811 41 16487540247859270745
13782708 43 17385446518081590139
13947920 75 17274552026605385204
14787075 74 18340208595955733679
14840074 17 17917714629768318841
14955137 171 16486146131587375635
15575132 122 18060421287440605161
16114785 44 15377913864015274722
17349148 13 18341334396877446410
17492 54 18059580234534307541
17492 89 18055918692851893423
17980427 23 18196937669331883056
1813 80 16343707638313493705
19319366 153 18341886411744528750
19930381 70 17967537908175003005
20511986 3 18271792507013885904
20715895 44 17979637832113318657
21033648 29 16588016905374889389
22149856 69 17346051004544294251
23559900 14 18259985937774189787
3493558 16 18188776037643213773
404807 14 17393032942519168355
469060 322 17611750397964967766
474 4 18334295388077192074
6669772 16 17983847067102861089
77296 10 18040720289992411907

> <PUBCHEM_SHAPE_MULTIPOLES>
621.32
11.94
2.63
2.07
3.85
0.93
-0.52
-0.29
-0.05
2.06
0.02
-0.26
0.09
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1385.809

> <PUBCHEM_SHAPE_VOLUME>
323.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$