54678504
  -OEChem-04202411293D

 38 41  0     1  0  0  0  0  0999 V2000
   -2.3840    1.3038   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -0.9853    1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    2.4507   -1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.1350   -0.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4654    1.7317    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.9235    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -0.0157   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.5722    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -0.2564    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    0.7706   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.8127   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.3182    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -0.1849    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    1.5772   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.4481    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.8562   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -2.1134   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    0.3083   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892   -1.4258    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    0.1219   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -1.6257    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.8523    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    1.9185   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    1.1206    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    2.7046    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.4161    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    2.5790    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.7429    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.0030    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.6269   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473   -1.5257    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -2.4654   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -2.9273   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -2.0480    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8221    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    0.7264   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -2.3870    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -1.0104   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 -0.12
11 -0.15
12 -0.15
13 0.05
14 0.71
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.15
37 0.15
38 0.15
4 0.28
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
6 1 10 13 14 15 18 rings
6 15 18 19 20 21 22 rings
6 4 5 6 7 8 9 rings
6 7 9 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034253E800000001

> <PUBCHEM_MMFF94_ENERGY>
66.6732

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14158617849064006835
11370993 70 17846494885097552871
11582403 64 16464370191824680228
11640471 11 15554158285367137104
11796584 16 17898845747964125786
12236239 1 15697997465959591512
12293681 4 17771346361783955640
12363563 72 18187374237315317663
12553582 1 17603308154967419129
12596602 18 15769485525748658335
12633257 1 17632580456648503494
13533116 47 17846223284619791107
13544592 145 18410294692503585963
13544653 18 18273219676989944343
14115302 16 15864063316899072537
14252887 29 18413108393844920441
14289901 80 17560797758087291569
14386348 63 18409731754976254094
14790565 3 17395288019519539941
15422964 175 17773607013925579774
15635459 17 18342175553184764498
15848702 151 18201720652397589379
16752209 62 17240479182956018233
16945 1 17988648539928455332
17349148 13 13973959888138679089
1813 80 18113905983013029901
19141452 34 18341617053339818183
19862831 5 16008756809278086015
20600515 1 17822843290493653245
20645476 183 15140969482107433179
20645477 70 18202557388930066534
20905425 154 17971467407977052482
21756936 100 16125830772365059304
22182313 1 18335127701046471301
23557571 272 18260824890947556828
23559900 14 18186804677570673980
31174 14 18131631188515755552
3286 77 18201725037158167900
38570 142 16055469686150897000
394222 165 15840708654753381634
4340502 62 17202762743057818831
474 4 16557325249714265368
59755656 520 16772660200226707768
6669772 16 17844533404611156020
77492 1 15697990855920643652
81228 2 18187653440297020405
8272917 22 17489594488504715753
8988823 20 17846495954728571111
9709674 26 18411978083333666711

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.01
2.22
1.72
5.48
0.05
0.2
-4.14
-1.63
-2.19
0.31
0.07
0.28
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.743

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$