8381
  -OEChem-10091909233D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.0443   -1.0834   -2.2694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -0.4499   -0.4816 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.0310   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -1.3321    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.3270   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    2.7085    0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.9243    0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.5006   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -0.1135   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.3675    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    2.2408    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.7706    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    3.1748    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    0.2162   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.4472    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -2.7244    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.6448   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -0.7866   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.4500   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -2.1196   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -3.3029    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650    0.5576   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    3.4213    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    4.2035    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.2374   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.7367    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -2.8841    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.2090   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    1.6403   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464    0.4673   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.5307   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -3.4879    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -2.9006   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -4.3786    2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -3.1358    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -2.8233    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    1.2974   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838   -0.4386   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.7223    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8381

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 0.59
11 0.62
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.28
17 0.28
18 -0.15
19 -0.15
2 1.49
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.42
31 0.15
32 0.15
33 0.15
4 -0.55
5 -0.55
6 -0.57
7 -0.11
8 -0.51
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
6 7 8 10 11 12 13 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000020BD00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4369

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18199208233662447285
11680986 33 18339644567358567521
12553582 1 18270950263789853942
12596599 1 17059507355884524198
12788726 201 18267304227233848690
13533116 47 18131067173516277865
13544592 145 18334855026384039829
14115302 16 18113629983692204550
14866123 147 17909556056037763577
14931854 50 18190183390787965518
17818456 19 17561367262414436425
20645477 70 18059575835949823989
20832881 197 18339358561745065577
20871999 31 18265052435968211708
21267235 1 18270967830380135406
21279426 13 18338511920723072637
221357 26 18338227181607990885
221490 88 18266186200339721394
23559900 14 18337670918523094616
2871803 45 18336829693533086590
3004659 81 18187647947328968734
3421961 26 18343578547117292864
34934 24 18200587107222275500
465052 167 18130790044671632423
6138700 20 18268430135963111159
9709674 26 18193553587363780267
9981440 41 17120825083846700561

> <PUBCHEM_SHAPE_MULTIPOLES>
427.01
9.85
3.81
1.31
5.78
0.41
0.19
-2.4
2.77
-1.33
-2
0.84
-1
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.441

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$