62897981
  -OEChem-04192407203D

 36 38  0     0  0  0  0  0  0999 V2000
    4.2320    0.9754    0.8941 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    2.1201   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -2.0128    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -2.1363   -1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.7594    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.1655    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.9117   -0.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    0.7940   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.5115   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -1.6985    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -0.0600    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    1.4273   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -1.4825    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    1.2931   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.1275   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.2651   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.0423    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    2.1972    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    2.0785    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722   -0.7947    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.3064   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    1.6132   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    1.0191    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.3925   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -0.7073   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -1.4613    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -2.5440   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0391    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    0.3347    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -3.1215   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.4340   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    3.0061    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    2.8081    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -1.4000   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -1.3337    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -1.0063    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62897981

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 0.3
11 0.36
12 0.54
13 0.57
14 0.09
15 0.12
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 0.29
21 0.57
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.37
4 -0.57
5 -0.66
6 -0.73
7 -0.55
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 1 7 15 17 20 21 rings
6 14 15 16 17 18 19 rings
7 5 6 8 9 10 11 13 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>
9

> <PUBCHEM_CONFORMER_ID>
03BFBF3D00000003

> <PUBCHEM_MMFF94_ENERGY>
62.5597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18271809085439981416
1100329 8 16898772688413311025
11458722 379 18259705571183819283
11578080 2 15335977666140913145
12363563 72 18272380745533987126
12596602 18 15554157181592190274
12633257 1 18200892689734114475
12714826 92 18114195094167195224
13402501 40 18411982464089974134
13533116 47 18059857315680151811
13544592 145 18409445865247975421
13544653 18 18342462547194171108
13583140 156 16200426949113155371
14115302 16 18114471097260703300
14341114 328 13470394578918228462
14386348 63 18413106156588939224
14866123 147 17696202399925033953
15163728 17 15214405731152526295
15635459 17 18342175544911133154
15848702 151 18202003235264943715
16752209 62 17822003177462182129
17357779 13 18336256933552660015
17804303 29 18335140890611527161
17834072 14 18413105091020428891
19141452 34 18412547626388954547
19862831 5 15140678085635007364
200 152 17703785955445387629
20281475 54 18411429422378158861
20403669 9 18410290315573403682
20600515 1 17822283651833397445
20693207 138 18411139104490976220
21781051 124 17023191595706960339
23402539 116 18187912993902862933
23557571 272 18186792578775168204
23559900 14 18408885140066442924
3286 77 18202565111587330233
5104073 3 18131348566671994800
59755656 215 18115294602254131303
8809292 202 18409453552880479104
9709674 26 18337672048067526755

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
9.3
2.5
1.26
1.55
0.18
0.04
4.54
0.64
0.19
-0.01
0.07
0.03
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.991

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$