5841637
  -OEChem-04252413083D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.1538   -2.3930    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.7941    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.2912    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.5796    0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.6457   -0.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.2710    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -2.2316   -1.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.8209    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.6050   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    0.6809    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    1.6323   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -0.3550    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.9920    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -1.8318   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -0.1768   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    1.0975   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.5283   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    1.9911   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.9826   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -0.0201    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.9818    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.4873    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    2.0698    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    0.6335   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -3.0652   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.7145   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5841637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
8
10
5
12
9
4
3
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.6
11 0.27
12 0.27
13 0.06
14 0.63
15 0.36
2 -0.54
25 0.37
26 0.37
3 -0.31
4 -0.66
5 -0.66
6 -0.5
7 -0.8
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
005922E500000001

> <PUBCHEM_MMFF94_ENERGY>
40.9962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.856

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338795611258855382
10922049 32 18412833490363481286
12138202 97 18200319934755367868
13380535 76 18412265060263892206
14325111 11 18409730651169710969
15219456 202 18261393278777798813
15775835 57 18412826897593820189
16945 1 17988917864653695188
17990270 104 17766276475350521999
18186145 218 18273221876066265584
193761 8 17690843779746892112
20201158 50 18263642853845735073
20645476 183 17822591498304522094
20645477 70 18197490732634430237
21160774 45 18267857453814036439
21501502 16 17980756366203638792
21524375 3 18411419539658053427
23402539 116 18201429286158928716
23402655 69 18268978814120211109
23557571 272 16805892758639703781
23559900 14 18131073784119948456
2748010 2 18411147930231719262
2871803 45 18408878560514168631
3250762 1 17268896284140407808
366044 4 18342176682808246298
69090 78 18200592613227729118
7364860 26 18054789481524382095
81228 2 17691108753532760435
81539 233 18261952942727577175

> <PUBCHEM_SHAPE_MULTIPOLES>
252.36
5.86
2.24
0.82
0.99
1.24
-0.13
-3.15
0.15
0.29
-0.22
0.28
0.3
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.01

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$