72157
  -OEChem-10091913413D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7508   -1.5837    0.4790 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.6119    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.9948   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.0321   -0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    0.8015   -0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.8920    0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.3580    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.8561    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.6875    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.6293    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.4634    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -0.3598   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    2.0040   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.9062   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.4257    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6400   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.1619   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7725   -0.3906   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.1423   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -1.2698    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.4223    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724    0.3266   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    0.1585    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    2.9610   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.7947   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.1518   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -1.4172   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -2.3260    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.8827    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.3889    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5379   -1.1655   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.0199   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72157

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.28
11 -0.15
13 -0.15
14 -0.15
15 0.44
17 0.78
18 0.28
2 -0.36
21 0.15
24 0.15
25 0.15
29 0.37
3 -0.43
4 -0.57
5 -0.57
6 -0.49
7 0.04
8 0.23
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 4 acceptor
1 6 donor
5 1 5 7 8 15 rings
6 7 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000119DD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.497

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12247668379778147374
12011746 2 18260547818301586626
12166972 35 18202565111524287241
12236239 1 17989487454963977961
12403259 415 18041265643633672477
12670543 26 18261110738564595022
13288520 33 18412546496158505917
13533116 47 17917428757219863952
13685833 64 18342460343902374010
13862211 1 18408882911025895658
14115302 16 17822299023874277286
14251752 14 17822285739450656164
14350574 20 18335138700019944292
14911166 2 18260267460369599490
15048467 5 12107786310957389639
15099037 51 18408323297913851506
15196674 1 18264207083319563611
15531645 54 18410856563950594139
17834072 8 18334012800107859335
18006028 8 18202283598277628384
19141452 34 18060134379667823566
19784866 240 18342464737648545680
200 152 17988923374875040649
20374829 77 18410573977210544906
20612939 158 18041003980977159852
20645477 70 18411136956927894622
20735858 18 10735877266153894350
21150785 3 12973888147971460939
21267235 1 18408609175706599451
21279426 13 18192427480929106230
21285901 2 18338240358456632150
21709351 56 18334848438289349661
2215653 11 18411418414819954534
23402539 116 18272928319209128597
23559900 14 18340764953091865688
26918003 58 13183020748342037623
28498 318 18343019965461733119
2871803 45 18334296440687194474
3004659 81 18186803578565350614
335352 9 18409448106851580479
3545911 37 18260263067135117771
4340502 62 14476963389312939868
4463277 17 18408323289635205240
465052 167 18202005439021029798
5104073 3 18263923413920631105
59755656 215 18335985281372409566
6138700 20 18410013195962790286
9971528 1 18340762741078433840
9999458 23 17676483998963401860

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
15.06
1.7
0.71
2.2
0.44
0.01
-6.59
3.78
-0.96
0.07
-0.3
-0.09
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.717

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$