54734437
  -OEChem-04252405213D

 33 35  0     0  0  0  0  0  0999 V2000
    4.1106   -2.0998    0.7060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -2.0364   -1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.5429    1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.7590   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.8909    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.4134   -0.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.0207   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.2178   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.7111    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    0.6507    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -0.5094    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.7013   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.9205    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -0.1994   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -0.0746   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4515   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -0.1762    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -1.0970   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.8970    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -1.1479   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    0.8463    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -0.2302    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    2.0838   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.3765   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.7630   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526   -2.0179    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.7179    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -1.9485   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.6097    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    0.3370   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -1.2630    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0538    0.1884    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.2979    1.4179 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 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  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
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
7
11
3
9
13
1
17
12
8
18
10
4
5
6
15
14
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.03
11 0.12
12 0.62
13 0.62
14 -0.15
15 0.12
16 -0.11
17 -0.14
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.14
23 0.37
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
33 0.45
4 -0.57
5 -0.57
6 -0.49
7 -0.55
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 9 14 16 rings
6 15 17 18 19 20 21 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
22

> <PUBCHEM_CONFORMER_ID>
03432E6500000002

> <PUBCHEM_MMFF94_ENERGY>
59.1314

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16877661258123080033
11578080 2 18197752497548303560
11796584 16 17775570865909404750
12107183 9 17763467210019165689
12236239 1 18413111645124750328
12553582 1 18262503832344460810
12788726 201 18059590065324272696
13167823 11 18412826906036081239
13862211 1 18187644653331685018
14386348 63 15410898461207534927
14576447 43 18408323268329024466
15183329 4 18261386707794438181
15188451 53 15553868002013629741
15475509 35 15841000941007003654
15788980 27 18343867722927738449
17349148 13 17632577158619716853
17857418 61 18343299271274256735
1813 80 18262527991725203966
18186145 218 17676481786986705216
18222031 100 18335984177918521474
18681886 176 18272649078206138634
19489759 90 16200434650590864563
200 152 18409731742143996000
20028762 73 18341891857968996302
20612939 158 18187651331320144836
20645477 70 18113617880564060970
21033648 29 16805309024912145917
21267235 1 18411707564486368235
21641784 216 17241624835866122108
221357 26 18040149600280953381
221490 88 18115878575376439562
22224240 67 11167932546727501182
23402539 116 18411697652292660206
23557571 272 16701751449177973640
23559900 14 18336543931746699441
29717793 49 18343867705700565709
3004659 81 18412546505070219974
3411729 13 16844431916587868416
34797466 226 17060625521067034016
351380 3 18411417289343441514
4214541 1 18413108338506483865
46194498 28 17095245843115428038
465052 167 18412550920017291871
5104073 3 17702667799644447571
5281201 14 17312819368451183740
559249 180 18341894035468968155
67856867 119 18200027485942725416
9971528 1 18408037438081837540
9981440 41 17330267784893072800

> <PUBCHEM_SHAPE_MULTIPOLES>
421.76
13.65
2.07
1
7.85
0.43
0
-4.74
0.88
-1.48
0.21
0.1
-0.08
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.124

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$