132317346
  -OEChem-06192423293D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.2963    2.7803    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.3724    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -0.2871    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.9186    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -1.5188    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.3712    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.0284    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    1.0628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -1.7674   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.3353    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.3259   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -1.0784   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.9611   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.9678   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.5003   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532    1.5001    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -2.0952    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -2.0966   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -2.8517   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.8297   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -1.6336   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    1.8969   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    1.9139   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.0670   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317346

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.66
4 0.44
5 0.44
6 -0.14
7 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
07E300A200000001

> <PUBCHEM_MMFF94_ENERGY>
35.9747

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412543176333532292
11132069 177 18409445899138013824
12173636 292 18411134701864524653
12346645 44 18335419058474034490
12390115 104 18128837260613606313
12932764 1 17386564648661170582
13024252 1 10809336750771513963
14144814 61 18409730655612098562
14325111 11 18410573959550452416
14614273 12 18114737140746804821
15196674 1 18410575076094288807
15219456 202 18201445752878775950
15442244 35 18265049129154422122
15536298 74 18413108347207097326
15669948 3 18342167903647615254
16945 1 18410856547229784259
1741750 31 18198623233457990497
17834072 32 18193558870047564453
18186145 218 18201447921910950728
20510252 161 18342178851724669561
20645477 56 18409732824507708129
20645477 70 18271807887133829318
20871998 184 18272655675149584223
21267235 1 18337400434135455886
21501502 16 18338513032502053226
23402539 116 18271237331088368559
23463225 33 18335981987031850886
23557571 272 18272100434224349460
23559900 14 18270678667665107154
2748010 2 18050294661279585231
3312278 4 18334858372005470387
4214541 1 18410573947013898532
474 4 17169276043040418732
5104073 3 18410012113277098074
58051976 378 18412824711618977604
6333449 129 18412542128356074957
9709674 26 18411987966080425326

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
7.13
2.2
0.61
6.35
0.89
0
1.16
0
-1.44
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.835

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
