54679502
  -OEChem-04262419193D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.3019   -2.2619   -0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    2.3852    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.8093    1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.0161    0.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.0100   -0.7962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2920    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.1274    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.3641    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    1.2683    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.1087    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    2.5907   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.1274    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.5343    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -2.6527   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.3521    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.0908   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -1.8169   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -2.8768   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    0.1553   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9877   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    1.8482    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    2.9745    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    3.4091   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.8069   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.2447    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -3.5080   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.2834   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.8834   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    3.5013   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -1.9855   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -3.8775   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -0.3533   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.1084   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209    0.1868   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -2.0245    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -0.8732   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -1.0261    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.9494   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679502

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
9
3
4
6
10
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.03
12 0.05
13 -0.15
14 -0.15
15 0.62
17 -0.15
18 -0.15
19 0.3
2 -0.57
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
35 0.45
4 -0.48
5 -0.73
6 0.12
7 0.3
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 8 9 10 12 rings
6 6 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034257CE00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1707

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18412825802524943834
11680986 33 18410576227272410834
11806522 49 18270957951475390874
12553582 1 18267596710280654866
13009979 54 17773888501407403907
13140716 1 18339926029845937594
13583140 156 17313100882156375177
13836976 161 18336261361563806284
14181834 199 18408329882093351004
14790565 3 17184492338912327593
15502722 9 18408886273752978405
16945 1 18411987923103865482
17134986 127 18045789146012944124
17357779 13 18193820566409155500
17492 54 18187945979757702428
1813 80 18125455119595785462
19591789 44 17402061487349283210
20612939 158 18410853257590855781
20645477 70 18335696165664080003
20739085 24 17764341373392506346
21029758 27 18119267085809024690
21267235 1 18272092647422982391
21634736 98 18343297059155473191
22112679 90 17489314057706296225
221490 88 18410574032992840035
22149856 69 18268720583912759915
2255824 54 18411421708854064182
23114952 82 18259981578514116805
2334 1 18124034795696908346
23402539 116 18125433112457907230
23419403 2 17482506895261353896
23559900 14 18411974775861040179
25147074 1 18130520647565230465
2748010 2 18195815287034858954
3060560 45 18262241152619722812
3071541 158 18335421223269407484
3071541 37 18338236075815100661
312423 11 18202014213528159689
350125 39 18193285315011146434
46194498 28 18114173143027176469
474 4 18335416923695784264
5281201 14 18259979358480138005
7364860 26 18341611534021525632
81228 2 17761223111487971816

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
7.37
3.52
1.01
9.84
0.68
0.13
-1.81
1.55
-4.08
0.84
0.22
0.66
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.547

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$