54684101
  -OEChem-05042415133D

 35 37  0     0  0  0  0  0  0999 V2000
    0.6023   -2.3818   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.3278    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.3275    0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.1324    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.1074   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.0184    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    1.3151    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -1.1474   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.6100    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -0.0828   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468    0.1728    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -2.2662   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    3.0936   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.9889    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -2.2075   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.0340   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.1922    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -0.0949   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -0.2531    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -0.2045   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    2.5355    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    3.3627    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    1.0921    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -3.2419   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    3.2378   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.4077   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    4.0577   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -0.9381    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -3.1145   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.0520   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -0.2307    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -3.0511    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.0568   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.3383    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -0.2519   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.03
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.45
33 0.15
34 0.15
35 0.15
4 0.12
5 0.03
6 -0.01
7 0.62
8 0.05
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 10 16 17 18 19 20 rings
6 3 4 5 6 7 8 rings
6 4 5 11 12 14 15 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>
3

> <PUBCHEM_CONFORMER_ID>
034269C500000001

> <PUBCHEM_MMFF94_ENERGY>
66.3324

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198038349897503298
10411042 1 18194682807381121579
10493431 412 18126858092760761769
10498660 4 18339362946817419652
10646746 165 18342736278629599368
10967382 1 17907015437011345283
11132069 177 18343868826803106683
11543360 7 15864630699222027531
12107183 9 17684357361802718018
12173636 292 18123469367531994341
12236239 1 17894348878634358290
12403259 415 17988922258848240496
12403814 3 17676488324491386837
12553582 1 18409730698809970723
12788726 201 18334864925919621496
13140716 1 18267589190040501883
13583140 156 17916285192075622306
13862211 1 18339920515166431919
14790565 3 18339379495400654041
15196674 1 18340206418090225427
15536298 74 18127692840480189896
15848700 24 18200872984397948822
15961568 22 18194116541966421716
16752209 62 18408316674942347442
16945 1 18411418401918929459
17357779 13 18271511083465798821
17804303 29 18342458179117375353
19141452 34 17632300133213736079
200 152 16732978730642273450
20028762 73 17842843497498665935
20510252 161 18272652329042909192
20739085 24 18048623665767260529
20871999 31 18411427197906749172
21029758 27 18263371442014341723
21033648 29 17060328613618448442
21065201 7 18341332210950251578
21267235 1 18339651147860699851
22182313 1 18130233635763635191
2297311 6 18342751731689977822
2334 1 17979354488835584675
23366157 5 17899693762969952396
23402539 116 18342170094043915735
23557571 272 18201445748836873188
23559900 14 18128822941840857846
23566358 2 18197219148735391247
2748010 2 18051422760178015253
3268164 11 18342731905967919933
335352 9 18411982477480849741
34934 24 18411695453274848355
350125 39 18410858788754950113
352729 6 17835796400909729275
43471831 8 18336543820331237954
474 4 17097505438875465308
5104073 3 18126292080569278003
559249 180 18189894202514104066
573450 72 18260540087813868466
59755656 215 18341053995447835918
68521 5 18409730672902782981
7364860 26 17912648204778820184
77492 1 17821450145215929618
81228 2 18339657680178383545

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.56
2.75
0.97
5.7
1.41
-0.06
-1.93
-0.23
-3.67
-0.28
0.94
0.1
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.391

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$