16226882
  -OEChem-06192423193D

 26 26  0     1  0  0  0  0  0999 V2000
    4.0180    0.5130    0.5548 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.3957   -1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.1467   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.4822   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.5085    0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.4994    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8376   -0.1387    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -1.1895    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.2067   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.5177   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    1.4923   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.3996   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.6722    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.0564    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    0.6029    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -0.6387    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -0.7031   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.6985    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -2.7694    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.9282   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -2.2707   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -1.0547   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    0.5203    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    1.6663    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    2.6031    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    3.2370   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226882

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.3
11 0.57
12 0.57
13 0.35
2 -0.57
25 0.37
26 0.37
3 -0.57
4 -0.66
5 -0.8
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F79A4200000001

> <PUBCHEM_MMFF94_ENERGY>
26.8918

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688304586485917391
11132069 177 18129096908660762698
12138202 97 18189877773578115364
12423570 1 10153860587106311111
12932764 1 18409737227397624498
13024252 1 16298658443256991627
13380536 237 17827347787721429979
14614273 12 18412821395725026182
14817 1 9364257628778511557
16945 1 18339654428666639619
17844478 74 18411987991749430762
20525323 117 18334010614201581728
20871998 184 18411142437116273155
21524375 3 17684080288629603269
23388829 49 17975421522383816260
23402539 116 18340476855386399607
23419403 2 16838778296432624871
25 1 17622165663540664788
2748010 2 18268158551921166414
5084963 1 18266478549841426562
54338 74 17822295720701470233
6333449 129 18409443661618457585
81228 2 18260554419887671929

> <PUBCHEM_SHAPE_MULTIPOLES>
247.7
4.45
2.17
1.12
5.09
0.6
-0.09
-0.38
1.24
-1.57
-0.52
-0.21
0.17
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.944

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
