528308
  -OEChem-12282222253D

 23 23  0     0  0  0  0  0  0999 V2000
    0.2836   -1.8411   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.7864   -0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -0.3209    0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    0.2357   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.1414    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    0.4989   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.0941    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.5393   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    2.0047    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    0.9697    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -2.8413    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    1.0549   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -0.6745   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.6754    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    1.0643    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.7246   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -1.0288   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -0.1585    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.0415    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.1459    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.7766   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.8184   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -2.7711    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528308

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
7
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.28
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
6 0.17
8 0.39
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 2 3 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00080FB400000001

> <PUBCHEM_MMFF94_ENERGY>
26.5041

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410854399281808863
10219947 1 18408323315109609929
14251717 144 18411131463897020087
15501101 241 18261679194618694989
15502708 68 18410854390897609027
161256 15 18268714904963044222
16945 1 18411129225670348220
17990270 104 18263641771218532003
193761 8 17906731402081522156
20201158 50 18333452028167035411
20645477 70 18410286979159287887
20871998 22 17982454797640185014
21040471 1 18122904497654059092
23530152 11 18266464393471112919
2748010 2 18192997242753399758
29004967 10 18335420132157862129
528862 383 18411131424888905891
81228 2 17329137486833469826

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.24
2.41
0.7
4.97
1.53
-0.01
-0.45
0.75
-1.98
-0.01
0.15
-0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.148

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$