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439452
  -OEChem-03112022453D

27 27  0     1  0  0  0  0  0999 V2000
   -3.4052    0.1532    0.4513 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.2537   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -2.4299   -0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.0803    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    0.1066    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    0.4909    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.5657   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.1578   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.3714   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.2699    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.1943   -0.1621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2375   -0.0271   -0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2656   -1.0638   -0.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6066    0.2849    0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867   -0.0028   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    1.4596   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.2296    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -0.0983   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.2168   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.3114    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.9053   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    0.8699   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -2.5832   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.9379    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.4294   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -1.3858   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    1.6655   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 16  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439452

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
17
27
32
6
35
28
3
11
31
14
30
10
19
9
36
2
34
22
13
23
18
8
20
21
4
29
7
24
15
16
25
12
5
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.34
15 0.28
16 0.66
2 -0.43
23 0.4
24 0.4
25 0.4
26 0.5
27 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.68
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006B49C00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8706

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340201903889842702
10465860 228 18059868220232915899
10498660 4 14117519775687246979
10980938 120 18412826888914182390
11471102 22 18261114071063629665
12251169 10 18408321107422443303
12346645 6 18413386518958097774
12390115 104 17762067935951191600
12932764 1 18336844025944370581
13705890 14 8286190660915604662
14251717 144 18410568513621806447
14289901 80 18408602587042255169
15501101 241 18186801361655402892
15775835 57 17632294592220140176
16945 1 18263906852700667364
18186145 218 18202293489101819613
20279233 1 17676206875300297459
20645477 70 18336536119517725119
20671657 1 18339924926139406476
20871998 22 18125158230493281934
21524375 3 18055355987774320500
21730867 7 18408887330051124015
23402539 116 8862676706793319048
2748010 2 18049980231229906516
276578 36 18272657878325135088
2838139 119 15051150407773956720
3248919 1 17561368344740471919

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
7.02
2.07
1.08
5.5
0.13
0.22
-1.05
2.28
-1.6
-0.21
0.68
0.07
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.755

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x60bc790>