70828
  -OEChem-10101915133D

 38 38  0     0  0  0  0  0  0999 V2000
    2.8676    1.2556    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    0.6959   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -1.2870    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409    1.0449   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.1548    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -0.7441    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -2.1880    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -2.2043   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.9863    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.5871   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.8668   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.0110    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.0429   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.5028    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.5511   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    0.2218   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -0.6438    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    0.2858    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -1.6283    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -2.9777    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -2.6773    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -3.1088   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -2.5432   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -1.7259   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.3720    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.4629    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    2.8492   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -0.1326   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.4377   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.1383   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.7909   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    2.1707    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.3437   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2453    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.6377   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -0.7774   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    1.5104    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    0.4022   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70828

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
4
8
5
9
6
11
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
2 -0.53
3 0.14
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
3 3 7 8 hydrophobe
4 4 9 10 11 hydrophobe
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000114AC00000001

> <PUBCHEM_MMFF94_ENERGY>
62.7764

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262799549897390685
12138202 97 18412826893067010878
12251169 10 14201411477277392217
12423570 1 17268048569196813387
124424 183 18343021073769159922
12491281 212 18342739593996140279
12932764 1 18272097148959840466
13294875 104 18196361520828020826
13299463 15 16773788216929707679
13538477 17 17530965816907525554
13764800 53 18260844678193919729
13839132 238 18410296878182912927
14787075 74 14717412477640225307
14817 1 11306420167931028775
15775835 57 18335985251185786465
16945 1 18272080613092774491
17357779 13 17842258548727126335
17357990 137 17458072534008466748
18186145 218 18269838610215659493
18534176 82 18411143570850586726
200 152 15410896283743622422
20645476 183 17458068161726458547
20671657 53 12391216193909907987
21501502 16 18412822456503112950
21524375 3 18264766567456046523
21947302 44 17917703561510807994
22802520 49 18272377442414122503
230 275 17969501498545195493
23402539 116 18410286999831985365
23419403 2 17115572360091753059
23493267 7 18334868229229435570
23557571 272 18125713732403426762
23559900 14 18411427177265284566
25 1 17986966145514742233
25610 171 18262242251635036467
2748010 2 17559957800002275050
276578 36 17969510311749515315
305870 269 17749949947116639507
3071541 236 18040991877875104299
427121 178 18118138991121276585
549884 4 17772751563640364377
5845 1 8718531814607619035
6333449 129 18413110575888792783
6442390 28 18193583111343513395
7364860 26 17761488093648191475
77492 1 16805323339906319610
81228 2 18190467245382117347

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.45
2.15
1.54
1.6
0.59
-0.07
-3.19
0.67
-1.53
-0.35
0.29
0.21
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.504

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$