644559
  -OEChem-04202401553D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.1094   -0.3930   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.2172    0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.6723    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    3.7905    0.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.7890    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.4963    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    0.4258    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -1.0837    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.8995    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5992   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.7214    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.4536   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    0.9356   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.1848   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -1.0259    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -2.6608   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -1.4941    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506   -1.1231    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542   -0.4558   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    2.8636    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.6428    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -1.6502   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    2.9048    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -2.5996   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.9789    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.9244   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -0.0536   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -2.4484    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -3.4751    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -3.0036   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -2.0342    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7385   -1.3175    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    0.0105   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644559

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 0.07
12 -0.14
13 -0.15
14 -0.15
15 -0.04
16 0.14
17 -0.15
18 -0.15
19 -0.01
2 -0.87
20 0.48
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
4 -0.56
6 0.31
7 0.41
8 0.55
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 15 17 18 19 rings
6 3 5 6 7 9 11 rings
6 5 6 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009D5CF00000001

> <PUBCHEM_MMFF94_ENERGY>
50.6653

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339081489273460914
10688039 33 18260830397380545141
11796584 16 17531241785683870411
12236239 1 17704075131372520891
12516196 113 18412261765876276675
12553582 1 18341038692421103862
12760667 363 18340204098539295394
12788726 201 18335135358709442352
13004483 165 18412255121424641762
13134695 92 18270114742438027525
13140716 1 18125436415793926464
13540713 4 18199173002837223320
13540713 5 18191603964786416468
13544653 18 18408327682911755061
14866123 147 18122628241215230505
15042514 8 18195811760756179368
15081414 286 18337956808499507649
15196674 1 18410856533928228944
15352361 1 18410575089169133755
15885798 251 18411139138570944401
17492 89 18267584594679397414
1813 80 18201172000042156645
18222031 100 18343293777768673891
19784866 140 18260264118616277891
200 152 18273495680489595235
20645477 70 18408322207013510674
21033650 10 16515963644901005605
21236236 1 18341895130680750233
21250096 35 18412262860966271627
21267235 1 18411989040143820758
21279426 13 18262512598768104197
21478907 32 18338517426337947600
21641784 216 18115042843518657404
221357 26 18334848442668563333
221490 88 18046633575090187739
2215653 11 18334286587789708959
22182313 1 18266153145955549924
22950370 63 18411141354916513343
23175994 123 18335703866809467013
23402539 116 18272649035230046303
23559900 14 18261390087142136419
23622692 118 18337390423278514090
25147074 1 18338253569829132260
2871803 45 18333449820517129778
3004659 81 18040714758169486738
314194 84 18342457075316548519
3421961 26 18340768246888708928
34934 24 18268987764520377406
46194498 28 17459187555005950157
465052 167 18343589555155558470
5104073 3 18199461074804170802
5283173 99 18114454557558138789
7164475 11 18336270046441612828
8863177 126 17897459495740485771
9709674 26 18046066231738936387
9971528 1 18341887554273940225

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
12.31
3.01
0.73
8.5
2.55
0.02
-9.5
0.57
-1.23
-0.21
0.56
-0.1
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.371

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$