132317556
  -OEChem-06192423303D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.6119   -0.3188   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.6062   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.1005    0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -2.4058   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -2.5693    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422   -1.7816   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -1.3871    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.2760   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    0.4962    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    0.3812   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.8959    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099    0.5313   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    1.7649   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.5229    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.1651    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.7571    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    0.5628    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.3986   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -1.8082   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -3.4759    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.7293   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.2658    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -2.0288   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.3907    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -1.4784    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    2.5294    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    2.2544   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    3.6014    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -1.2447    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.3562    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538   -1.3768    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045    0.1017    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    0.0690    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.6473    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317556

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 -0.14
16 0.28
17 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
33 0.15
34 0.15
6 0.14
7 0.3
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
6 8 9 10 11 13 14 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07E3017400000001

> <PUBCHEM_MMFF94_ENERGY>
72.6276

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410857620997904081
10967382 1 18411135861368336222
11132069 177 18341608256555296843
11578080 2 16662889107509501662
11680986 33 18051975809815334703
12553582 1 18340192086153844595
12592029 89 18408890616018097658
12715332 25 18201157745262108646
13140716 1 18123754411610067131
13221675 6 18411135848557436763
13380535 76 18335420145079797786
13862211 1 18339637944941204479
14614273 12 18262796259625153893
14648413 74 17763466119097543339
14787075 74 17896325890356027291
14790565 3 18340498853966796881
15042514 8 18266741461959434578
15196674 1 18338516335606034946
15309172 13 18342744030971813099
15536298 74 18270398261876926838
16945 1 18340190969119261451
193761 8 18051976913758845967
19591789 44 18194403531237444163
20028762 73 17699573846933964687
20510252 161 18202002101378007016
20511035 2 17481402903766351391
20645477 56 18271240629718060800
21029758 27 18261679271880912765
21267235 1 18408893948653950810
21501502 16 18124029036129764625
21524375 3 18335139799900798138
2334 1 17762894768351523809
23366157 5 17898578566459195482
23402539 116 18272361009890191412
23419403 2 16100710985496596361
23463225 33 18336542716207371490
23493267 7 17894620440515476129
23558518 356 18117570526334907985
23559900 14 17908413659214771418
2748010 2 18124309411531635039
353137 74 18411134710401607384
43471831 8 18336826386150137098
474229 33 18410012164990888498
5104073 3 18338232648758201544
53812653 8 18411975841134014882
58051976 378 18339921515698224117
69090 78 18272367611655877646
7364860 26 17981886350460492342
81228 2 17623265570284495507
90525 40 18412260614661355302

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
6.57
2.71
0.81
2.35
0.41
-0.04
-1.06
-0.53
-0.45
0.23
-0.02
0.21
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.229

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
