20230337
  -OEChem-04242408583D

 30 31  0     0  0  0  0  0  0999 V2000
    0.5640    2.0642    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    3.3989    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -0.6267    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.1554   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.3882   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -0.3312   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    1.0745   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.0940    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.7864    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.5707   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    2.2700    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    1.3837   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -3.3221    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.7080    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -1.6686   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -0.5289    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -1.1118   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -2.0715   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -2.4043    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.4189    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -2.4984   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    1.9763    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    0.4958   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    1.9582   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -3.0483   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -3.8218    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -4.0399   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.6046    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -2.6454   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -1.5589    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 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 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  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>
20230337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 0.71
12 0.14
14 -0.15
15 -0.15
16 0.08
2 -0.57
21 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.17
5 0.14
6 0.03
7 -0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 6 7 9 11 rings
6 6 9 10 14 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>
0134B0C100000002

> <PUBCHEM_MMFF94_ENERGY>
43.1565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266741461906654558
108231 29 18118966029665422818
10967382 1 18195525896090367860
11578080 2 16843019078859134019
11680986 33 18196922478248990713
12382932 28 18413388713544117066
12553582 1 18124315162245528814
12730499 353 17396976861064325341
13140716 1 18340767134418410760
13380535 76 18197491831481497502
13538477 17 18261104124225385738
14115302 16 18261117335233565309
14178342 30 18336252454276466170
14787075 74 17609774563075621858
14790565 3 17255977087524728325
15042514 8 18409732828918635667
16945 1 18339084774380168996
193761 8 18339078323371127253
19591789 44 16607172927814099164
20510252 161 17984418533981568488
20588541 1 18270117903085148589
20645476 183 17757017526413659534
20645477 70 17543336607522745863
20871998 184 18201719543842463575
20871998 22 18194119857131664683
21041028 32 18267309913918436147
21501502 16 18263089957904299613
21524375 3 17622716527609005181
2334 1 18195805391098009884
23402539 116 18269822130510644933
23419403 2 17684336809946298239
23557571 272 18343591724271928222
23559900 14 18341326679433261922
2748010 2 18197484319589140332
3071541 236 18191854635334046427
3091708 16 9060379883640164385
3312278 4 18409448068355039078
43471831 8 17616533952498863667
5104073 3 18341323449485786114
54173680 148 18410293588211759154
5493415 88 18337950224303684107
58807428 26 17619626878259509065
7364860 26 17690564503925006947
81228 2 18411415068824036121
8809292 202 18409166580314149986
9709674 26 18270962319752673206

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.51
3.49
0.69
2.8
0.79
-0.01
-3.32
0.45
-3.24
0.41
-0.15
-0.13
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.705

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$