5281744
  -OEChem-05052404433D

 48 50  0     1  0  0  0  0  0999 V2000
    1.1344   -1.5945    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    1.2198    0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.0375   -1.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.5672    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.8856    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    3.1973    0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.5467   -0.7567 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4426    0.3047   -0.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3831   -1.1878   -0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5297   -1.3617    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.4627    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    1.3113    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.9221   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    2.2294    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.2916    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.9273   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.8989   -0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1602   -2.0387    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.9954    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.6675   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -0.2321   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    2.2958   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -2.4909    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0262   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -2.6388    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.5159   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.7801   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -2.4058    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.0315    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.0410    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.0548   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    2.6190   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    2.0339    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    3.0780    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.4303    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    2.2020    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -2.3687   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.8388   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    2.3211   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.6547   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.7915    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.2262    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.9611   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -0.8540   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -3.5597    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.7832    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -2.7027    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    3.0856    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
19
14
16
18
13
29
20
28
8
2
6
7
26
27
22
5
24
17
15
10
23
21
11
1
25
12
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
11 0.27
12 -0.28
13 0.41
14 -0.29
15 0.42
16 0.71
17 0.48
18 -0.12
19 0.66
2 -0.43
20 0.28
21 -0.28
22 0.28
23 -0.29
24 -0.3
25 0.14
3 -0.57
34 0.15
4 -0.68
41 0.15
42 0.4
43 0.15
44 0.15
48 0.4
5 -0.57
6 -0.68
7 -0.81
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 cation
5 7 8 12 13 14 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005097D000000004

> <PUBCHEM_MMFF94_ENERGY>
54.9567

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.292

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17607830312715907447
10759866 29 18262807375585590948
10764073 3 17981083797478097547
10863032 1 18187643634875796394
10948715 1 18337108952174738685
1100329 8 17974283227470629914
11221954 11 18412827953929058359
11370993 70 18337103475748830893
12156800 1 16829604954741961497
12173636 292 18335136488391556725
12592029 89 18266742381350896481
13140716 1 18341338850879800040
13224815 77 17917430981817646840
13583140 156 17022893575824953136
14223421 5 18264214775901701634
14251751 93 18342167826522664517
14787075 74 18412544302242639859
15163728 17 17098304577342919757
15420108 30 15968497839414665664
16752209 62 18130495414347308734
16945 1 18197754688160186263
17349148 13 18270665503447959378
17357779 13 17904752633360228663
18981168 100 18263351642041105530
192875 21 18198600195268771158
19765921 60 18194674865917350587
20775438 99 16046970524938512911
21033648 29 17459170928849963300
22907989 373 18192716858661771301
23227448 37 18341891857947014245
23352939 185 17343212236866375135
23559900 14 18059570262147513458
238 59 17914308398458698692
2748010 2 18271529805249295288
392239 28 18262532411853297587
4340502 62 18261968336655270097
469060 322 17684099345451990424
474 4 18268708299229580751
4921388 177 17822853203029700675
9709674 26 18413109472261688702
9981440 41 18269253798989731450

> <PUBCHEM_SHAPE_MULTIPOLES>
474.29
7.2
3.22
1.69
5.69
0.11
-0.26
2.29
-0.21
-1.74
0.77
-1.45
-0.5
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.17

> <PUBCHEM_SHAPE_VOLUME>
263.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$