20230367
  -OEChem-04252408093D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.6229    1.9961    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -2.1109   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.0358    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.8186   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.1145   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.3101   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.1117   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    1.2701    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.7585   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.3737    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -3.0731    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.7142   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562    2.0124    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.0310   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    1.3544    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -2.5953   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.6449   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -2.8560    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -4.1505    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.8414    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -0.2609    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.7881    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.5337   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    3.0927    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.5316   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    1.9168    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.3440   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  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  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230367

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
12 0.14
13 -0.15
14 -0.15
15 -0.15
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.57
4 -0.17
5 0.03
6 0.14
7 -0.12
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0134B0DF00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9136

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16753813059024337663
10967382 1 18411418457331524141
12382932 28 18123470745957507274
13140716 1 17906732862101254417
13380535 76 18339636849486972262
13897977 150 18267300941642188085
16945 1 18338519762757932556
193761 8 18411419539900828486
20510252 161 18272653471573106505
20588541 1 18267586981947250399
20645476 183 18042426693251769582
20871998 184 18055359290498611175
21501502 16 18411698772746374556
22344851 341 18267862783282829787
22802520 49 18127714792522198598
2334 1 18411418380032681813
23402539 116 18269540797130490551
23419403 2 16177287494925835529
23463225 33 18265331694778395834
23552423 10 18337108938989136965
23559900 14 18271816709966878492
2748010 2 18338518534333924077
2897 32 18410293566852785420
528886 8 18340199670422550216
54173680 148 18192995043951989074
7364860 26 17908702834814246367
81228 2 18193551401082884985
8809292 202 18263363762386158146

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
4.39
3.03
0.68
0.61
0.95
-0.04
-0.94
0.01
-1.06
-0.37
-0.07
0.2
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.738

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$