7087668
  -OEChem-04182406013D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.0801   -0.3804   -1.4935 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.7496    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.0056    0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.0891   -0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.0127    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.6500   -1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.1708   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.9939   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -0.7165   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.4570   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.3637    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -2.0857   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.3014   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -2.9094    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    0.4283    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    0.3010   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.0954    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.0006   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    0.9787    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    1.3566    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    1.1728   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    1.7470   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    1.4162    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -3.0212    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.5537   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.8728    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    1.5485   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.6776   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.9767    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.9988   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    1.0026   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.9630   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    1.1072    2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938    1.7854    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911    1.7729   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666    2.7277    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3989    1.4608   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    2.1640    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    1.3734    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7920    0.4318    0.0433 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 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7087668

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
21
29
31
25
22
12
11
27
32
28
8
20
6
26
19
18
30
9
13
16
23
17
4
7
5
14
33
24
3
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.33
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.23
16 0.3
17 0.57
18 0.34
19 -0.15
2 -0.56
20 -0.15
21 0.16
22 0.28
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.37
33 0.15
34 0.15
37 0.15
4 -0.55
5 -0.57
6 -0.57
7 -0.14
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 5 10 15 16 rings
6 6 15 16 19 20 21 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006C263400000001

> <PUBCHEM_MMFF94_ENERGY>
63.2543

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821449062267200568
106641 1 18113624512573665489
10906281 52 18342470261287737892
11823591 26 18411695496150668410
12035758 1 17386020455220379697
12236239 1 17988922220293845935
12838862 33 18337938065911048360
13533116 47 18130505228859549162
13540713 4 18267327424548588134
13583140 156 16009015216075296279
13631057 29 18270112556874940335
13668630 136 10735876170774164780
13673619 4 11314022487962935366
13685833 64 9295286140641561196
14251764 18 18333729147830629954
15048467 5 18342740723789070312
15183329 4 15626231191016047114
15475509 35 15647605637489965650
15716309 27 12035448346013116076
15778101 99 18410858806593792946
19784866 240 8718822090051297619
20505436 4 18060701659370519431
20554085 129 17846204567532286090
21150785 3 15051734205414443368
21236236 1 18337109081056127119
21298829 104 18341898471712067713
21637258 2 11746938710961165875
21756936 100 18272653475983968591
22224240 67 18186803586696628731
22288116 15 17274534442470790021
23559900 14 14189280561541338319
2838139 119 17846217782402831032
293599 30 18410293627261967334
34797466 226 15195274369734735387
34934 24 18413387614396687551
4340502 62 16298103181848762706
445580 204 18060704983332100672
474 4 18411983555264511139
5104073 3 18115298008121343786
5283384 27 18114454600665833485
5385378 56 18334858282286060242
543368 44 18202003210101736385
5758199 1 18413673504193330265
59682541 52 17131285575806819430
636775 72 18130504232422395184

> <PUBCHEM_SHAPE_MULTIPOLES>
450.5
19
2.15
1.07
23.19
1.44
0.03
-16.5
-1.69
1.3
-0.23
-1.55
-0.17
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.64

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$