58170618
  -OEChem-05062414363D

 26 26  0     1  0  0  0  0  0999 V2000
    3.4816    1.2741    1.2337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.8178   -1.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.8867    0.7692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4440   -0.2169    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    1.3134    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -0.5020    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.4103    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.9349   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.1388    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    0.4772    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.4734   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    0.1687   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -0.5698    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -0.5640    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.5313   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.6391    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    1.6921   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -2.8094   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -2.9013    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.6964    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.6539   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367    1.6116   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    3.0266   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.3714    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.7360   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.4172   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58170618

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.18
11 0.16
12 -0.15
2 -0.62
24 0.15
25 0.15
26 0.15
3 0.14
6 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 2 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
03779CFA00000001

> <PUBCHEM_MMFF94_ENERGY>
18.6534

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18343585157066485399
124424 183 18273218560804888422
12500047 106 18408044005054957242
12716758 59 18336840735440629283
12932764 1 18200048324981354326
13296909 8 17969206996806147072
13380536 127 17678755632878154779
13380537 58 18335704970036092731
13571099 52 18342451526054784589
13764800 53 18115890541535192873
13839132 238 18410296891199657573
15279308 16 18200874079735870192
15775835 57 17531257127528538933
15852999 172 18272368650626617010
16945 1 18262245550164768267
17357990 137 17241061928171120485
18186145 218 18199197204439671129
18380122 1 17842854470643260010
20379382 53 12902134005471978463
20715346 28 17987529258919513826
21524375 3 18041841693247382667
21639500 275 16487253313588619856
21930827 45 18336845142266803579
21947302 44 18059573529573380624
22802520 49 17986691289077398853
22959321 8 17203035374327686792
230 275 18042693793046942557
23402539 116 18266443481813392991
23557571 272 18269567189572661773
25 1 17985563164519856753
2748010 2 17702679872422690374
305870 269 18115020775965529571
59915604 170 17632573821187456913
77492 1 16878228661540699763
81228 2 18192169289513815995
88987 49 18261402181854470534

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
5.34
1.89
1.38
0.4
0.33
-0.37
-3.64
0.5
1.8
0.35
-0.97
0.12
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.111

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$