647455
  -OEChem-04202400223D

 22 23  0     0  0  0  0  0  0999 V2000
    1.9723   -1.7616    0.0861 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    2.0242    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.2483    0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.1037    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -0.0596    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.2410    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    1.1629    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.8341    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.1999   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    1.2038   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    0.3507   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -0.9840   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    0.0224   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.8204    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.9194    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.2002    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    2.0916    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    1.0169   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -2.1196   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    2.1556   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.5495   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    0.0544   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.09
10 -0.15
11 -0.14
12 -0.05
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.37
4 0.44
5 -0.14
6 -0.15
7 -0.15
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 8 11 12 rings
6 5 6 7 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009E11F00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6266

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18200604596502996334
11031198 65 16660646211146786955
11715629 250 18260537944340610813
12897270 3 18409730707035681027
12932764 1 18187082845316993531
13296908 3 15841263766317725354
13705890 14 18273498966266144734
13764800 53 16009044864498291097
14250199 8 18335425715578677221
15775835 57 17676767578600688213
16945 1 18409730655469647971
18186145 218 18333723603228343381
18522851 268 18272930544097075311
20201158 50 18412545405321325702
20361792 2 15841549678127567105
20653085 51 18187367580363967753
20671657 53 18131359566172825500
20711985 344 16486141569630150137
22802520 49 18408046220983444315
23402655 69 18335702689324036780
23552423 10 18336537236219803979
23559900 14 18200868466878330538
25 1 17968947374628423714
2748010 2 17543637885896468899
3082319 5 18409168787832310238
5262128 65 18129959926283026244
549884 4 18187082815110031312
7364860 26 18201712998649959928
74978 22 18412263908880172241
7832392 63 18338518517260095465
8030462 33 17822006506156834123
81228 2 15194460610976728955
93112 12 18411135827156356063

> <PUBCHEM_SHAPE_MULTIPOLES>
260.53
6
1.73
1.02
0.39
0.08
-0.1
-0.39
2.33
-0.33
0.02
-0.07
-0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.793

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$