58170723
  -OEChem-05102423503D

 23 23  0     1  0  0  0  0  0999 V2000
   -3.3373   -1.4076   -0.5671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.2627    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -0.1791   -0.6900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6993   -0.3913    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    0.1399   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454    0.9151   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.5361    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.7118   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -0.3906   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    1.5424    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.7563    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -1.1112   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.5261    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.6062    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.8792   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.6503   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.0529   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.4687    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.6936    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -1.3243    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6028   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    2.4473    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.0385    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58170723

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
9
7
15
14
2
11
19
8
18
21
4
16
5
12
10
3
17
6
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.16
11 -0.15
2 -0.62
21 0.15
22 0.15
23 0.15
3 0.14
5 0.17
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
6 2 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03779D6300000001

> <PUBCHEM_MMFF94_ENERGY>
18.884

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17632291285306208163
12423570 1 8102881619920487005
12932741 1 16343709772458513180
12932764 1 18261966171121652493
15310529 11 17822303387355464541
15852999 172 17697583403931104621
16945 1 18059584529338112081
18186145 218 14634855449674339719
20361792 2 17315074359847880890
20645464 45 16558464188962274770
20653091 64 18340484589973484376
20715346 28 16487258759427718349
21040471 1 17699304165287698673
228727 97 18265915707066983028
23552423 10 18333456430038969782
25610 171 17560792182850463483
2748010 2 17630902516432043183
3248919 1 17168145658501637025
369184 2 18339635638126671488
5084963 1 18186795876824001023
77492 1 18334585620107026012
8030462 33 18334303088357383468
81228 2 17774450378099094377

> <PUBCHEM_SHAPE_MULTIPOLES>
223.26
4.62
1.57
1.3
0.94
0.02
-0.1
1.71
-0.31
0.22
0.36
-0.74
-0.06
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.281

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$