5281545_A
  xed2sdf           3D
 
 35 38  0  0  1  0  0  0  0  0999 V2000
   -1.1278    1.4230    0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.8449   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.1425   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -1.7921   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -0.8935   -0.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.2050    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.2958   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.9257    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.2090    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.6630   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.1947   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.6127    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.4463    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.0350    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.5244   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -1.2820   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.7679   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    0.8931    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.3471    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    2.2340    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -1.2196    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -0.6797   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517    0.1600    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.3373   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    1.3972   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -2.1673    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.8724    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    2.6335   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.6297   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    3.0216    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    2.3809    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    2.3575    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134   -0.5323   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -2.2354   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164   -1.1878    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 11  1  0
  2  8  1  0
  2 16  1  0
  3 11  1  0
  3 17  1  0
  4 16  2  0
  5 19  1  0
  5 21  1  0
  6 19  2  0
  7  8  1  0
  7 10  1  0
  7 11  1  0
  8  9  1  0
  8 12  1  0
  9 14  1  0
 10 13  1  0
 10 15  1  0
 12 13  2  0
 14 16  1  0
 14 18  2  0
 15 17  2  0
 15 19  1  0
 18 20  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 17 28  1  0
 18 29  1  0
 20 30  1  0
 20 31  1  0
 20 32  1  0
 21 33  1  0
 21 34  1  0
 21 35  1  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281545

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.56
12 -0.29
13 -0.29
14 -0.12
15 -0.12
16 0.71
17 -0.07
18 -0.29
19 0.71
2 -0.43
20 0.14
21 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.43
6 -0.57
8 0.42
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 1 7 8 9 11 rings
5 2 8 9 14 16 rings
5 7 8 10 12 13 rings
6 3 7 10 11 15 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050970900000001

>  <PUBCHEM_MMFF94_ENERGY>
58.8933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
47.077

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412544336059130759
10863032 1 17988927751415027651
10906281 52 18188790413293534422
10948715 1 18271810086077326577
11132069 177 18408319995189443968
11370993 70 17561366158180502270
12011746 2 18188210896886608212
12119455 92 17632293441379894972
12236239 1 18412262852808931631
13132413 78 18409449168009312645
13140716 1 18261966235609621393
13583140 156 16200139981100242854
13675066 3 18335710458919660784
13760787 5 17675929802570074430
13965767 371 17692278256296492713
14790565 3 18114476590925152540
15196674 1 18410293627198670248
15209289 33 18187087239095131922
15209294 21 18411983529120479521
15536298 74 18413107286144193520
15848700 24 18334571365543152406
15848702 151 18343022168680073478
16752209 62 17604136057047398692
16945 1 18265066897165100303
17492 89 18194122047655390406
17862501 102 18342174492148214926
1813 80 17385732348819367718
18186145 218 17894625993491393287
19141452 34 18342177726448661998
192875 21 18265328593933529061
200 152 18272083932933845230
21267235 1 18409456903155813299
23402539 116 18412540994600987382
23557571 272 17775570853409331915
23559900 14 17988644065200124538
2748010 2 17755860818516608884
296302 2 17703513276092278776
3286 77 17988920111164132408
335352 9 18337112263341453116
34934 24 18262235500326274465
474 4 18187087286118226001
5104073 3 18411418427625489050
633830 44 18114187444988644566
69090 78 18343864407102320175
7495541 125 16199861898952588779
7832392 63 18411423869391341121
9709674 26 18338804536543937070
9862522 239 17970339322533405469
9981440 41 17328862604843192280

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
8.59
2.19
0.98
4.7
0.36
0.06
-0.01
0.49
-0.94
-0.03
-0.29
-0.06
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
887.667

>  <PUBCHEM_SHAPE_VOLUME>
210.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

>  <Favorite_cresset>
false

>  <MW_cresset>
290.3

>  <#Atoms_cresset>
21

>  <SlogP_cresset>
0.5

>  <TPSA_cresset>
71.1

>  <Flexibility_cresset>
1

>  <Rof5_cresset>
0

>  <Confs_cresset>
11

>  <Poses_cresset>
0

$$$$
