6603945
  -OEChem-04232416183D

 26 25  0     1  0  0  0  0  0999 V2000
    2.3808   -0.2341    0.7443 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.8843   -1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    2.7369    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.6490   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2714   -1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    0.3675   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.1293   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.3486    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.3215   -0.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2790    0.3974    2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.8350    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    1.7689   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.6344   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -0.3746   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.2165   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    0.3910    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    1.4434    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.0792    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -2.3216    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -1.9435    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -2.4118    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1491    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.6532   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -1.0571   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.5375    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    2.8193   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603945

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.04
12 0.66
13 0.57
14 0.06
2 -0.65
22 0.37
26 0.5
3 -0.57
4 -0.57
5 -0.16
6 -0.73
7 -0.03
8 0.23
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 2 3 12 anion
3 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0064C4A900000001

> <PUBCHEM_MMFF94_ENERGY>
37.0478

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18259982652303094783
12423570 1 13554905202754860448
13380536 305 18040995193468394411
14120999 15 17968100785082325300
14128692 85 18272091620962085366
14817 1 14822853585196282648
16945 1 18127402359051829626
20233049 118 17532627110431724247
20339313 130 18412547643294523627
20645477 70 18121483912073907855
20711985 344 18125429813780066357
20820808 20 15574712473868476735
21524375 3 17035549195057744333
22112679 90 17753036216236963024
228727 97 17895480206825975146
23382010 3 16588598615734993958
23402539 116 18261662702271436186
23419403 2 13309698085158729400
23557571 272 18340193095423472296
3060560 45 17969761120971462503
4369600 1 18187069672473150050
449060 23 18343010095284222743
535629 181 17970365744897091694
59915604 170 17894642452148787478
68419 9 17246379003352543440
7364860 26 18055343897625978897

> <PUBCHEM_SHAPE_MULTIPOLES>
258.52
4.26
2.14
1.56
2.47
1.19
-0.62
-1.92
1.67
-0.4
0.28
-0.79
-0.23
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
490.32

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$