20230413
  -OEChem-04242408133D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0295    1.8563    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    2.5525    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.5274   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124   -0.7981   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.2094    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5043   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.2348   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    0.0419    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    0.8145    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.6223    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -1.4822   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.9850    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.1783    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    0.1437   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -1.1362   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    0.1942   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -2.2790   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.7550   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -0.9265    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.7800    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.5379   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -3.0410    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -4.0110    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -2.5180    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    2.2200    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    1.1294   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -0.0027   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -0.6101   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.9204   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.2811   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
11 -0.15
13 -0.15
15 -0.15
16 0.08
2 -0.57
21 0.15
25 0.15
29 0.15
3 -0.53
30 0.45
4 -0.17
5 -0.12
6 0.03
7 0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0134B10D00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4059

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15960902391863143235
10608611 8 18342457024051091728
10967382 1 18411702071365549934
11132069 177 18339919419938656936
11578080 2 16411528998965796771
11680986 33 18053658359037911289
12382932 28 18340209695092516522
12730499 353 17970616404296025685
13140716 1 18195814200044142920
13221675 6 18412265042814887262
13380535 76 18412261731390171694
13538477 17 18187919616700053434
13583140 156 16877944957623928576
14115302 16 18260554466916060628
14144814 61 18411421670178071224
14911166 2 18411412934225218781
15196674 1 18340769230335836788
15442244 35 18195245516784290602
16945 1 18411145748472826320
18186145 218 18264491680626676885
193761 8 15025275965266546336
200 152 18060409206024454485
20510252 161 18200878370223888128
20588541 1 18412830204507641454
20645476 183 17676483964804337971
20871998 184 18201165445837868110
21029758 11 18273207608232615073
21267235 1 18340496637383318254
21339142 51 18336546143712657991
21501502 16 18197497329192551992
2334 1 17835521904833004736
23402539 116 18342165670443540949
23402655 69 18271799082492719693
23559900 14 18341049705545256768
2748010 2 17908982449985656833
3312278 4 18336549429557941682
34934 24 18410566323256998626
353137 74 18337666430281828561
43471831 8 18191587445677512491
528886 8 18412821417331712002
54173680 148 18265618851828410930
57005193 9 18336536170978016174
69090 78 18343578538416380639
81228 2 18410576222892755137
8809292 202 18335985375660872786
9709674 26 18343589521006582782

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.02
2.6
0.79
2.59
0.83
0.04
-0.94
1.06
-1.35
-0.64
-0.46
0.17
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.26

> <PUBCHEM_SHAPE_VOLUME>
173.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$