32241
  -OEChem-04202400193D

 36 37  0     0  0  0  0  0  0999 V2000
    3.9878   -0.2227    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.2225    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.3691    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    0.6448   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.7654   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -0.7651   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -1.6369   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -1.7753   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    1.7755   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.4931    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    0.4932   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -0.4936    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -0.4934   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -1.2227    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430    1.2224    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.7569   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -1.7568   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -2.5307   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.7762   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    2.7765   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.5337    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    0.4981    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.0159    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -0.0156   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    0.4981   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    1.5338   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -1.5341    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037   -0.4986    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    0.0153    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    0.0157   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.4984   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -1.5340   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32241

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 1 13 14 hydrophobe
3 2 15 16 hydrophobe
6 3 5 6 7 9 11 rings
6 4 5 6 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007DF100000001

> <PUBCHEM_MMFF94_ENERGY>
43.5695

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341608239354354538
11401426 45 18411972564453763189
11471102 20 18409163303195957550
11806522 49 18341607135806105517
13140716 1 18194401319001784760
13221675 6 18411981355761311583
13380535 76 18408323280765923234
13583140 156 16009046028376457832
13760787 5 18334577927625511071
13862211 1 18410849975465831598
14252887 29 18131361786212195967
14576447 43 18200578302903504375
15196674 1 18338517430495608836
15209294 21 17846228704799836889
15375358 24 18259984864295778283
15536298 74 18270963432159628662
16945 1 18410575088958046214
18186145 218 17632857508341239776
200 152 18272079496928713829
20510252 161 18201438017352688105
20645477 70 18267576915040333319
21029758 11 18343294877665579505
21029758 27 18260557748640748853
21267235 1 18410303496717200262
21501502 16 18194683652977235552
22854114 59 18272930522754152920
23048698 100 16877662357856104248
23402539 116 18412535509906378637
23402655 69 18340761538645508925
23557571 272 18270411489917392916
23559900 14 18116710703942050330
26918003 58 18040154015918471899
2748010 2 18122344579662348565
2871803 45 18336543828651497487
34934 24 18339070506952336343
4072396 5 18189035560730194754
43471831 8 18263360309169408610
474 4 16661787646689324772
474229 33 18408885152724601858
4990 188 17561089081529468094
5104073 3 18266740190447928272
537710 114 18408047316337566580
57096353 35 18410575071778177564
69090 78 17846491560766199926
7495541 125 17241339091396337041
9709674 26 18338240353565903023

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
9.34
1.55
1.01
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.44

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$