54166762
  -OEChem-04262405153D

 31 33  0     0  0  0  0  0  0999 V2000
    6.1100   -0.3496   -0.1993 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -2.6710    0.2897 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    3.1301   -0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    2.0627   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.3221    0.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.8670   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.3106    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    0.7882    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    0.8640   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    2.1146   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.5071    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.8010    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.3348   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.5192    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -0.4256   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.2901   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    0.4138    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -1.3932   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    0.2855    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -1.5216   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -0.6822    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    2.9189   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.7828   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -2.4388    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.7115    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.1599   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    1.1673    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -2.0555   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023    0.9357    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -2.2750   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.7829    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  3  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54166762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.63
11 -0.15
12 -0.14
13 0.19
14 0.19
15 0.03
16 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.44
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 15 17 18 19 20 21 rings
6 4 5 6 7 8 10 rings
6 6 7 9 11 13 14 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
033A84EA00000001

> <PUBCHEM_MMFF94_ENERGY>
56.2109

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18270119140621311673
10688039 33 18113337479271535653
11796584 16 17703794742816899135
12107183 9 17838626556872148755
12166972 35 18130507530782594369
12236239 1 18131636707485466377
12516196 113 18413106169115242489
12596602 18 17418374726664377347
13167823 11 18343301513679857831
13533116 47 18342739641087994904
13685833 64 18333455357014765643
13862211 1 18408319973915145658
13911852 28 18338795602722109911
14251764 18 18202288022468340355
14576447 43 18410292510776224670
15183329 4 18408599250105704765
15188451 53 16271631395970555031
15250474 111 18058157500885212231
17492 89 18048875200575157298
17857418 61 18343300379634359879
1813 80 18338529563868216301
18222031 100 18410568487593345040
19489759 90 16128379268672129619
19784866 140 17895191069690912297
200 152 18341894095503564977
20028762 73 18341890745567367294
20612939 158 18260832656575514781
20645477 70 18261108599275229570
21033648 29 17386268992145638765
21267235 1 18411144627454648606
21478907 32 18264486191743154160
21641784 216 17749968673432858220
220451 1 18343309184185441343
221357 26 18260258660303610477
221490 88 18118127098072107579
22950370 63 18411138030580008847
23402539 116 18342454833533030445
23522609 53 18124065439957113328
23559900 14 18266453386123807825
25147074 1 18339662073672269776
2871803 45 18040996220086891074
3004659 81 18186238424893007086
314194 84 18410295821832292579
3411729 13 16414057785235430328
3421961 26 18411978100308294944
345986 75 18339349765314531417
351380 3 18413386536143624831
4073 2 18115592689579215843
4214541 1 18413671305956194553
46194498 28 17313383482372508021
465052 167 18343024393246312054
5104073 3 18198332962889028376
5281201 14 17748821930191710645
559249 180 18272369763977896303
59682541 35 18341603863732058168
67856867 119 18130223891026432081
7164475 11 18261678060921928588
7970288 3 18337947892137306410
8863177 126 17896334686850015579
960060 61 18187089480830586372
9971528 1 18337949094980837217

> <PUBCHEM_SHAPE_MULTIPOLES>
401.79
15.09
2.24
0.75
9.62
0.68
0
-7.52
0.04
-1.8
0.19
0.6
-0.06
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.186

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$