20230336
  -OEChem-04252408113D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.8221    1.7204   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -2.1664    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    1.5672   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.2911   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.1073   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -0.4939    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    1.0960   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -0.8281    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -2.6112   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.9933   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    1.9408   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.2096    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.0029    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.3870    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -3.0195    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -2.9103   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -3.1162   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.0198   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -2.1521    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.4080   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -0.6178    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.4146    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    2.0298    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.3180    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  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 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230336

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
11 -0.15
12 0.14
13 -0.15
14 -0.15
18 0.15
2 -0.53
22 0.15
23 0.15
24 0.45
3 -0.57
4 0.03
5 -0.17
6 -0.12
7 0.08
8 0.08
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 1 4 5 6 7 10 rings
6 4 7 8 11 13 14 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>
6

> <PUBCHEM_CONFORMER_ID>
0134B0C000000001

> <PUBCHEM_MMFF94_ENERGY>
48.4851

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853291207081305
10967382 1 18338517555128853163
11471102 20 18338512062071377591
12382932 28 18412538804135946608
13140716 1 18339080363379963731
13380535 21 18337685151770088620
13380535 76 18338230582747198826
13897977 150 18338232670143424813
14144814 61 18410292540244812456
14325111 11 18410575089084958561
15442244 35 18267303127521793074
15775835 57 18335709312168823189
16945 1 18266739267066894924
17844478 74 18115317803103059187
17990270 104 18410293588459607594
193761 8 18410573998084072646
19973954 147 18410857642019079417
20510252 161 18272655696350270145
20588541 1 18194404613373731611
21501502 16 18410011035203324073
2334 1 18410573980898681871
23402539 116 18198049473092750423
23463225 33 18336544911067613034
23552423 10 18334859419745057062
23559900 14 18343312475022122508
241688 4 16682320608923996283
2748010 2 18410012100392130415
2897 32 18409449206362948148
528886 8 18339073800564524537
53812653 166 18342172263197514000
63268167 104 18339928116804404264
7364860 26 18342738494822271934

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.6
2.52
0.6
0.56
0.64
0
-0.58
0.08
0.17
-0.03
-0.01
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.686

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$