54687822
  -OEChem-04242418363D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.6152   -2.2447    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    2.3419   -0.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.1954    1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.9232   -0.4512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.3581   -0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.3930   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.4287    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    0.0952    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.1462    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    1.2174   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    1.9975   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -0.6787   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.7251    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -1.9684   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.9922    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.3801    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    2.4006    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    3.6405    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -0.2568   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    1.6759   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.8511   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    0.0669   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.5531    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -2.1711   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -3.9984    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    1.6676    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -1.9708    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.9887   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    3.8749    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    4.4386    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    0.3316    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    0.2177   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311   -1.2671   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687822

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
6
9
10
3
4
2
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.62
11 0.44
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.62
17 -0.29
18 -0.3
19 0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.37
29 0.15
3 -0.57
30 0.15
4 -0.48
5 -0.73
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0342784E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.1133

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122059793287808934
108231 29 18193559961084529138
10967382 1 18408609162426201582
11680986 33 18335708298598726435
12403259 226 18262514767362689087
12553582 1 18265342698347821958
13140716 1 18336270149167088322
13544592 271 18119806073897393097
14178342 30 18193003844229215481
14787075 74 18262245409116708174
14955137 171 17837523789448418835
15042514 8 16895680359890756946
15536298 74 18342176678381442741
16945 1 18335426724911594902
193761 8 18264778833719444786
19591789 44 18048331212775162606
20510252 161 17761776170237504074
20645477 70 18334570257399521871
20671657 1 18412831295529542014
21029758 11 18266457603407028942
21452121 103 18410844482345182489
21524375 3 18057324092308550620
221490 88 18261962941976529163
22182313 1 18119545472177053551
2255824 54 18413110558693125310
2334 1 18120102937625887078
23402539 116 18122618353895241822
23419403 2 14713331923459061339
23557571 272 17980770337996263534
23559900 14 18412257346165044634
2748010 2 18118982509481051302
3071541 12 18411706495292654120
3091708 16 9360112246756353874
350125 39 18120673562838905674
352729 6 17327184754261628534
42630746 31 18340198691560111015
474 4 18340481278580248368
58807428 26 18265041621604414640
7364860 26 18412262843965653032
7471813 234 18058995199716729261
7832392 63 17981046314834131593
81228 2 17254570300813414818
84936 182 18201158857379310680
9981440 41 18051683644638625360

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
6.32
3.89
0.84
7.22
1.07
-0.03
0.16
0.49
-4.63
-0.78
0.09
0.24
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.459

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$