16121717
  -OEChem-04262413513D

 35 37  0     1  0  0  0  0  0999 V2000
   -5.2903    0.2651   -0.2424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -1.6102    0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.2080    0.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.1532   -1.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.3601   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733    0.6839   -1.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3523    0.1857   -0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1420    2.1501   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.8547    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.0922   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.4314    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    2.2842    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.9968    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.9497   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    0.4944   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -1.6780    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.2045   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -1.2813    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.0099   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.6383   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    0.9132   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.7204   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    2.5611   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.8990    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.2591    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.8213    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    3.4747    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    2.9129    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    2.6804    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -2.0766    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    1.3360   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.5057    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -1.8184    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -0.5953   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.8877   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16121717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
26
21
7
33
28
25
22
12
16
17
4
31
8
10
11
19
5
6
29
23
20
27
13
15
18
2
3
30
14
34
32
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.14
13 0.1
14 0.57
15 -0.15
16 -0.15
17 0.18
18 -0.15
2 -0.57
3 -0.87
30 0.4
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.8
5 0.37
6 0.14
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 10 13 rings
6 10 13 15 16 17 18 rings
7 5 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00F5FF7500000001

> <PUBCHEM_MMFF94_ENERGY>
60.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.743

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18197225745493947040
11640471 11 16055467482131047088
11680986 33 18265052612293647889
12011746 2 18412266124961964844
12403259 226 18335415825007232301
12403259 415 18186794786852062341
12507560 14 18130784542649824599
12716301 132 17315604397403765565
12760667 363 18197223538292830814
13134695 92 18131631201000211437
13296908 3 18261109720346271683
13571099 22 18343304803181597425
13583140 156 17058358426489426155
13760787 19 14273456990004729363
13922767 16 18412825811220340785
14115302 16 18040445390483661039
14178342 30 17832695052006372354
14251739 40 17132112450672436799
15219456 202 18338796848457388889
15375462 478 17060341807626034497
15848700 24 18343581815602787878
15848702 151 17917993850024310335
16752209 62 17096347498174535853
16945 1 18339910571957802613
17804303 29 18261116287704643247
1813 80 16772976722083644324
18186145 218 18335974333806025693
19049666 15 18336535071297771777
192875 21 16845576422223984193
19422 9 13407338652248702381
19784866 170 18193545882330095296
20511035 2 18193002744785938711
21041028 32 18131352981645738721
22892500 29 18201434813391253473
23175994 123 18271251538402054230
23184049 59 18202842162399436638
23402539 116 18272362032593671647
23419403 2 18267840861939140820
23493267 7 16081645561545849357
23557571 272 14189314646480693873
23559900 14 18260548948173215916
2748010 2 18263072361433870084
3286 77 18341611551211963821
4340502 62 12035738608630187829
495365 180 18059001891011746553
5104073 3 18410014381731967275
53812653 166 18261106392120916865
7364860 26 18120946254454567300
81228 2 18054523408601322200
9709674 26 18191585474609276875

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
7.31
2.2
1.19
4.71
1
0.01
-2.32
0.21
-1.23
-0.56
-0.5
0.11
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.172

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$