54731749
  -OEChem-05052417313D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.0246    2.5460    0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -2.6439   -1.1168 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.6784    1.0511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    2.5699    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -2.1923   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    2.0225    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.1616   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.2806    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -1.2641   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.6463    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    0.6814   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.6727    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    1.1020    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.7539    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.1680    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.5134    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0242    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.2278    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.2334   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    1.3179    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -1.1649   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    0.1735   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -2.0714    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.6940   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -0.4832    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657   -1.3394    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    1.0939   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    0.5221   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    2.5620   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    1.9983    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -2.8456   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.0423   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089    0.1720   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    2.4628    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54731749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
12 0.14
13 0.17
14 -0.14
16 0.3
17 0.06
18 -0.01
19 0.82
2 -0.34
20 0.12
21 0.62
22 -0.14
3 -0.34
32 0.37
33 0.15
34 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 15 16 17 18 rings
6 6 8 13 14 15 16 rings
6 7 17 18 20 21 22 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
44

> <PUBCHEM_CONFORMER_ID>
034323E500000001

> <PUBCHEM_MMFF94_ENERGY>
47.8508

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411130329492754459
10411042 1 17617941773943854530
10616163 171 18411982434088090823
10967382 1 18338797793176224488
11132069 177 18411135801370831920
11578080 2 16735506352844550855
11806522 49 18409448128210118812
12403259 226 18340199808009547569
12839892 36 18266443348490162882
13140716 1 18411415094383096920
138480 1 17402048894737630467
13862211 1 18339074994808435030
14223421 5 18266179418217102453
14787075 74 18338234976451087986
14790565 3 18410018762309062212
15196674 1 18410573989799982728
15209289 33 18410854394976285403
15536298 74 18342175570517387064
16945 1 18194966244730111913
17492 89 18410293579854641298
19591789 44 18339641243101125630
200 152 18130782365581440429
20028762 73 17986953157671803263
20261772 1 18201157775105444118
20510252 161 18343303690706258672
21267235 1 18410582798751572059
21421861 104 17681271066374299792
221490 88 18264212572224594353
2334 1 18339080505151106081
23402539 116 18411975871525742764
23559900 14 18197776605536579126
2748010 2 18410853304202597109
2871803 45 18336819883938675759
335352 9 18266458698323223764
34934 24 18338513015818010653
350125 39 18411422855853126753
3680242 22 18191024495765938834
4214541 1 18410573968067008197
474229 33 18411699906749628982
5104073 3 18411136930947361464
59755656 215 18339928103929922143
6138700 20 18266464196794407686
69090 78 18412543253911930026
7364860 26 18125722275288544462
77779 3 18410575089190427628
9709674 26 18270121184651224487

> <PUBCHEM_SHAPE_MULTIPOLES>
420.35
9
2.94
0.68
2.07
0.48
0.01
-0.86
0.06
-1.28
0
0.1
0.17
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.839

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$