1106143
  -OEChem-04182422023D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3961    0.7037    0.8410 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.8822   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484    0.4500   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.4084    0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.1269   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.9252   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.1370    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.2190    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.4353   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -1.4451    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.7315   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.9152    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -2.4784    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.1885    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    2.4683   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    2.2088   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -0.2911   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    0.1237    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    0.2406   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -0.0749   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    0.3399    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.7689    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -3.0349    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    1.6814   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -1.7064    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -3.4860    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.3198    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    3.4757   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    3.0307   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.5303   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    0.2032    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -0.1535   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    0.5810    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    1.7165    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -0.0532    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103    0.9031    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1106143

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
12
7
8
10
6
4
2
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 0.54
12 0.11
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.55
6 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0010E0DF00000001

> <PUBCHEM_MMFF94_ENERGY>
86.32

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18337944684676652279
10354089 29 18410013238943540072
10411042 1 17976819788644528738
10498660 4 15984831393619114355
10554248 39 17487895597992297501
10670039 82 16558485101047549176
10688039 33 17821726100664624884
11045977 3 18040723579604941330
11089746 13 17846211202908351440
11724838 91 18342173405969973047
12107183 9 17764593114447763953
12236239 1 17988920076361431758
12403259 415 17676202442888721647
12616971 3 18272364257428928991
12633257 1 17822003255204110474
12788726 201 17346607335572642449
13140716 1 18117833533595635600
13167372 99 18341898425142349025
13533116 47 18188210896976552091
13583140 156 18335142046195295139
13631057 29 18127118904702734271
13785724 45 17765720117893221662
14170010 4 18335421253603060890
14251764 75 18046916153963814004
14341114 176 18334297539423121847
14739800 52 17274521223104914978
15188451 53 16443634626932616875
15348495 7 17676776465220580209
15475509 35 16298934356910529002
15475509 8 18271540745375329204
17844677 252 18336550400494746725
1813 80 17912935985284824262
19377110 9 18130515206026302147
20157964 124 18409730643154535915
20511986 3 18059561486838614553
20715895 44 17696196898790223153
21033648 29 17458616809803015325
21033650 10 16199332952186425306
21859007 373 17023732413397798173
22122407 14 18271258174586151801
22224240 67 18114176471600469626
22956985 138 13552849064677496113
23557571 272 14476966674857341795
23559900 14 17168156619258436431
300161 21 18060134341002171735
312425 54 17748835094746287049
3178227 256 18113334224672450360
335352 9 18409165541965740670
3472631 163 16988276586027161648
34797466 226 14548731846305442753
3545911 37 18334015003420729395
4325135 7 18341610469307759047
4340502 62 18186803586338114795
4409770 3 15750387713059493470
474 4 18410855499131092138
5104073 3 18260542363877867699
542803 24 17989486308128646983
602551 16 15574718027488018296
8272917 22 18410857646551709550

> <PUBCHEM_SHAPE_MULTIPOLES>
441.97
15.37
2.05
1.19
16.18
0.15
-0.1
-5.61
4.79
-3.54
-0.04
0.97
0.03
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.818

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$