54682633
  -OEChem-04202400293D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.5891   -2.4523   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.0180   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.6803   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -0.2421   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.5630   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    0.8253    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -1.0769   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -0.6591   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.2422   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -1.3765   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    1.3878    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -0.5281    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.8177    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.5621    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.0475   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.6871   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    2.6814    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -2.4587   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    2.4652    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -1.1554    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -0.8517    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.5025    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.4649    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    0.9928    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.7180   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682633

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
13 -0.15
14 -0.15
17 0.37
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.45
3 -0.55
4 -0.12
5 0.03
6 0.12
7 0.05
8 0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 7 9 rings
6 5 6 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342640900000001

> <PUBCHEM_MMFF94_ENERGY>
32.5174

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411704309191282179
10608611 8 18411411800338385344
10967382 1 18339077202384273196
11132069 177 18272081733957984363
11471102 20 18411132558575415503
11471102 22 18335717047615764387
12032990 46 18409453578587089774
12382932 28 18268147745751944170
12932764 1 17775556559494381196
13140716 1 17978226389562783872
13221675 6 18411136973928552094
13380535 76 18121209888411287461
14144814 61 18410853257036785906
14325111 11 18410853226977542828
15219456 202 18341049618696286660
15309172 13 18341899601578123091
15775835 57 18201161043490737976
16945 1 18338510962464875628
17844478 74 18259990383307563521
193761 8 17834957473242310983
200 152 18059561495655194797
20510252 161 18272651233768440792
20588541 1 18340771554002814670
20645477 70 18340196410896008655
21267235 1 18410018732238736938
21501502 16 18410572842948782188
2334 1 18410853231124726148
23402539 116 18341880922464490847
23463225 33 18408885122606816876
23552423 10 18333730195871163484
23559900 14 18199467655053348462
2748010 2 18338511928711256588
5104073 3 18338231570921857312
528886 8 18267294344440377200
7364860 26 18270400615693292668

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.58
2.01
0.69
0.44
0.02
-0.06
-0.26
-0.88
0.19
0.13
0.27
-0.04
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.639

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$