5281576
  -OEChem-04192402003D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.0645    1.7024    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -0.8965    0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    2.0999   -1.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    2.0501   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -2.2344    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.9516    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    1.4491   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.6734    0.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8709    0.7007   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.7642   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.6785   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -3.0068   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    3.3754    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -2.7814    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.4834   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -2.3237    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.7926    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.5165   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.2224    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    0.8233   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -1.6928    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.3438    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.0885   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    1.1020    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    2.6336    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    2.3108   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.8041   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.4220   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    1.2659   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    0.5720   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.3508   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -2.0520   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -3.4089    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -3.7813   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    4.1373    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    3.8574    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.6585    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -2.0801    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -3.7325    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -2.9459   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.6123    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.6811    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    0.1877   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    2.6291   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -1.8293   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281576

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.06
11 0.45
14 0.14
15 0.09
16 -0.29
17 0.03
18 0.63
19 -0.18
2 -0.57
20 0.08
21 -0.15
22 0.08
23 -0.15
3 -0.57
4 -0.53
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
45 0.45
5 -0.53
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 15 17 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0050972800000001

> <PUBCHEM_MMFF94_ENERGY>
52.7508

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17836368142445434529
11112241 14 17272823619695412128
11370993 70 18188494708737088852
11578080 2 14332580929590835105
12166972 35 17967541134254916942
12506688 2 18413110550235260764
12596599 1 17985845738887174774
12788726 201 17627795210409520640
13140716 1 18196088841738688506
13402501 40 18337391659902054306
13533116 47 18057612169113770835
14251757 17 18262796263740525957
14787075 74 18337116764572934030
14790565 3 17617660951997319285
14866123 147 17552088289917708624
14931854 50 18336837390072452670
15196674 1 18334577932310907478
15322687 12 17176570971503756757
17492 54 17970364791730804812
19591789 44 18336827614626795787
19930381 70 18412548695271912982
20028762 73 17044864283739376231
20600515 1 17686304639264777658
20691752 17 17022901237845706993
20715895 44 17682103388255643317
20832881 197 18272097114367915817
20905425 154 18409450249971605006
22182313 1 18115008806593250231
23227448 37 18189050885400438367
23352939 185 18342463629942850051
23557571 272 17911221833476469482
23559900 14 18336824307212198053
238 59 18196350706026204798
2748010 2 18190448553599821473
3323516 105 18411420656528924459
350125 39 18336550426713164321
3524813 1 18335139817054319782
3680242 22 18116715101692902922
463206 1 18124879212021794775
57527585 103 17391111103652193226
59755656 215 18261385720089084103
6443956 14 18340493347433075249
9709674 26 18261402126146937926

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
7.96
3.98
1.26
2.99
0.57
-0.14
-3.54
1.66
-1.72
-1.23
-0.47
0.81
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.458

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$