54680430
  -OEChem-04202401413D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.5172    2.2764    0.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -2.3439    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -1.7504   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.5728    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.0223    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.7782   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    0.9245    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    0.2249    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.4668    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.5041    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.1891   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    1.0968   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -0.2471   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    0.1026   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    1.0957   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.5015    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.1965    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -2.7209   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.5629    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -2.2385   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.8341   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -0.5601   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -0.8549   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709    2.4400    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    0.9427   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.0716   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680430

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.29
15 -0.3
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.15
26 0.15
3 -0.55
4 0.03
5 -0.12
6 0.12
7 0.05
8 0.28
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 7 9 rings
6 4 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03425B6E00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5678

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337672043551058728
10967382 1 18411987940241478050
11132069 177 18341048601195180560
11206711 2 18194412095143574916
11401426 45 18342729711197394224
11471102 20 18411698768635906756
11543360 7 15841547509058410072
12730499 353 18115021880547558661
13140716 1 18340211885599677794
13380535 76 18412827979888967254
13571099 22 18413109450596740196
13583140 156 17095525110379091633
13897977 150 18341617069881000720
14115302 16 18261684730794486572
14897335 6 18411697712005444978
14911166 2 18411703158013349086
14993402 34 17775844618629563685
15279308 100 18334857229380366469
16945 1 18340217301569138482
18186145 218 18410577249637949533
18619055 16 18409731776556410192
200 152 17704351043833683948
20201158 50 18342179955531257774
20528008 55 18413670218749064048
20645477 70 18342177721942782703
21029758 11 18273211967803619264
231179 274 17749100059246400973
2334 1 18196096770490766786
23402539 116 18343012264247865188
23402655 69 18343579612422000885
23493267 7 17603871087313788217
23559900 14 18342178882501401832
25 1 18336259047029828415
2748010 2 18269283537168922858
3286 77 16630233719617526274
34934 24 18410848889334581722
353137 74 18338235959982898113
528886 8 18412824711444956162
57005193 9 18410849950123107418
69090 78 18412823594685010695

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.59
2.01
0.8
1.83
0.33
-0.06
-1.51
-1.98
0.07
0.15
0.44
-0.1
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.266

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$