54716827
  -OEChem-05062415273D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.1791   -1.5588   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.2247   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    2.2664    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -2.4484    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.8665   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -0.4188   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    0.4281   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.6523   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.9398    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    1.7213   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    0.9893    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.1023    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -1.0054    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -1.4605    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.7899    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.6753   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    2.9622    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.5712   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852   -0.0229    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -1.3621    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.7606   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.4301   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338   -0.0267    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208   -1.7175    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    2.2053    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 0.05
12 -0.14
13 0.28
14 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
25 0.45
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 acceptor
6 1 5 6 11 12 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0342E99B00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4016

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260545593693156826
10967382 1 18122910824056158773
11132069 177 18340207380242072912
11769659 78 18337390547099323262
12032990 46 18411704309180719742
12251169 10 18411141307445032825
124424 183 18334572430030364463
13140716 1 18341335560486834977
13214271 11 18272927194307414340
13380535 76 18270118990112664845
14965852 173 18410857680763520841
15196674 1 18410575131928863676
15375462 189 18113617859326601586
15442244 35 18409451401286688020
16945 1 18341061730715265861
17804303 29 18342179968447795160
18186145 218 12468362349383784374
19422 9 18260553342009116620
200 152 18060127778461059399
20281475 54 18334858316529240828
20871998 184 18202566180685910838
21267235 1 18409457981129249130
21501502 16 18338244876219096397
21501925 9 18339917233768531216
2297311 6 18272380741945843174
232386 152 18410298020929011470
23366157 5 17969784271124944620
23402539 116 18271235050513384461
23463225 33 18409169913477537300
23559900 14 18199188387462708262
2748010 2 18341047535785172557
5104073 3 18340491165568337352
54173680 148 18410858763169073969
5493415 88 18340767142997574761
573450 72 18262228942043134610
7364860 26 18125442162048932408
76465 3 18269549610372213975
8809292 202 18261960746810079299
9709674 26 18200033932862482878

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
7.23
2.23
0.64
7.59
0.09
0.01
-2.98
1.12
-1.86
0.06
0.16
0
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.832

> <PUBCHEM_SHAPE_VOLUME>
157.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$