54708974
  -OEChem-05102422203D

 38 40  0     0  0  0  0  0  0999 V2000
    3.3871   -1.4101    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    2.2900    0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    0.1609    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.5165    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -1.2493   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.5543    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.7439    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.8115    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.0718    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    2.2544   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.6599    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.1568   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -3.1275   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    3.3158   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -3.5238   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -4.0117   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.2269    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.5781   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    0.7122    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    2.0634   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.6305    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.2898    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    1.1247    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.5241   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.7300   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.8279   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -3.5414    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    2.8741   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    3.8068   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    4.0829    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -4.2022   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -5.0738   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.4758    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    1.9185   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -0.7337    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633    0.3778    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    2.7769   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    2.0086    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708974

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
11 0.12
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
26 0.15
27 0.15
3 -0.29
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.15
37 0.15
38 0.15
4 -0.12
5 0.12
6 0.14
7 0.03
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 14 hydrophobe
1 2 acceptor
6 11 17 18 19 20 21 rings
6 3 4 5 7 8 9 rings
6 5 7 12 13 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
0342CAEE00000001

> <PUBCHEM_MMFF94_ENERGY>
77.8232

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268160909885293937
10411042 1 17402612948624422807
104564 63 17908424997669651574
10493431 412 18267873950235151281
10871710 139 17613448052624655524
10967382 1 18124590877660337859
1100329 8 18411696578672240210
11578080 2 12946970071566876321
11582403 64 16883239059178253461
12173636 292 18266735968653734100
12236239 1 17130410304158056441
12390115 104 18125742294084041232
12553582 1 17332536670302555475
12788726 201 17980750855249064058
12954195 1 18054802946700665876
13134695 92 17760080718632906087
13140716 1 18412255143089649066
13583140 156 16951664953213491664
138480 1 17906734696073258526
14178342 30 17979897621852451608
14508225 48 17332803258542323236
14790565 3 18340499905869807000
15309172 13 18412548712741685825
16945 1 18196651791755263554
17134986 127 18410014316927603662
17138139 8 17555977559599562055
18785283 64 18264496083242591633
19591789 44 18411705404123313919
204376 136 18411702110110166857
20645477 70 18192140504727134005
20739085 24 18192734279086547065
21197605 99 18338810009113624643
2255824 54 18197779903586003415
22907989 373 17832976522667095196
2334 1 18340198717240568786
23419403 2 17540590877478562410
23557571 272 17769112464058572164
23558518 356 18263913505574100978
23559900 14 18047749304593308657
238 59 17684890714846261509
25147074 1 18265317577600903602
2748010 2 18411704296158882178
283562 15 17689991662962531546
3060560 45 18196647402451785038
3091708 16 9262776897232976483
350125 39 18411418448741998867
352729 6 18342172258812940834
3729539 64 18050881873746232382
394222 165 18187079551246422432
458136 41 18340781359597761441
474 4 18269834225169997361
495365 180 18268127787408587441
5048184 11 18338237184128003840
633830 44 17987812816897841157
6438718 38 17772756210642141087
6443956 14 17690281512830135189
6669772 16 18271538537250241590
7364860 26 18124031230715887875
77492 1 17130409204593609689
7808743 9 18120938566869906224
81228 2 17690554616741447883
8272917 22 18126567808763389365
9709674 26 18047472223753133705
9925002 15 17540548241264641253
9999458 23 18335425608299238998

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
6.91
4.75
0.91
0.4
3.94
-0.01
-8.1
0.1
-2.04
-1.22
0.35
-0.24
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.024

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$