54702753
  -OEChem-04262404003D

 34 36  0     0  0  0  0  0  0999 V2000
    1.5334    1.3534   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    2.4735   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -1.5440    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    3.0128   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    0.7765   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.0150   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.2796    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    1.1505   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.2000   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815   -0.6640    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -0.9919    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511    1.8179   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.1063   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    0.2970    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -0.1304    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -0.3682   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.3566   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.0469    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -1.0289    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.2666   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.7799    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -1.5971    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.0360    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -1.5611   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.9420    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    0.3045    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.1203   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.9994   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    0.4954    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096   -1.2863    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -1.7092   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282   -0.9745    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -2.2969    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    3.0487   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54702753

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.23
10 0.54
11 -0.14
12 0.71
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.57
5 0.03
6 0.05
7 0.03
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 5 6 10 11 12 rings
6 7 13 14 17 18 21 rings
6 9 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0342B2A100000001

> <PUBCHEM_MMFF94_ENERGY>
80.951

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 12179842818885588886
11315181 36 17385726897872768294
11543360 7 15285365045521634371
11578080 2 17559368423796291577
11796584 16 16660357086939123059
12107183 9 16195680207256351322
12166972 35 17530687623633976148
12236239 1 17846781840995605251
12516196 113 18412544336064256192
12596602 18 16630528444526660338
13140716 1 18193841672184448451
13288520 33 18410576188997266239
13544653 18 18272370871114250480
13583140 156 15195280881174161755
13782708 43 18129946664131255406
13862211 1 18408318895583189058
1420 363 18410576192912756682
14528608 73 12396299283293861362
14849402 71 16916211330279236120
15183329 4 13767916919045796330
15196674 1 18410293614082004132
15880784 105 17775286083733983915
17138139 8 16878786157012542810
17349148 13 18040444269539478934
17844677 252 18059859450252874992
1813 80 18271539644655614317
18222031 100 18409163329155567784
18785283 64 17773298231847858952
18927931 339 18409735045248335055
19141452 34 17988643033780765518
193927 3 18334866025452341481
19489759 90 17312818264681569739
200 152 17894908525161856043
20028762 73 18200593721620384303
20281389 69 11240000040217049546
21033648 29 17845638288113735456
21236236 1 18411700946295309905
21267235 1 18409454695341968194
21682296 61 18271251521259764510
2297311 6 18339370682274552828
23198884 109 13695864831556900811
23402539 116 18412542093911953695
23522609 53 18055105170849636472
23557571 272 18343027653463671022
23559900 14 17241328113391473477
23569914 152 17117174215194122463
23845131 108 17263017861171615097
2838139 119 11818989690786706238
3004659 81 17967535688103880166
3009799 131 18261940904372135477
314173 85 18411702079792051712
335352 9 18408885136251348429
3737641 26 17987246529718005190
4340502 62 15339124550149956894
5104073 3 18198901418911421338
542803 24 14405183971827660474
59755656 215 18336261250227193263
7495541 125 17385730243594334646
8863177 126 17606134020094519099

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
13.4
2.02
1.07
7.28
1.4
0.1
-7.12
1.11
-0.96
-0.36
-0.38
-0.23
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.004

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$