13319577
  -OEChem-12282221193D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.4732   -2.1038   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.2618    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -0.8419   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.0148    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.5658    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.5958   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -1.2845    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.7829    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.7005   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.2994   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.0743    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    1.7253   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    2.4350    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -1.4267   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.5150    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    2.7916    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    0.8607   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -3.3352   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    1.3428    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    2.5013   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    1.4951   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
13319577

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 0.16
11 -0.18
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
3 0.31
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
6 1 2 3 4 7 10 rings
6 2 3 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00CB3D9900000001

> <PUBCHEM_MMFF94_ENERGY>
40.8783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411135814171233697
11206711 2 18051684744239904063
12423570 1 18193256512675285313
12524768 44 18262800649123635729
12696612 119 18122624950832593899
13380535 21 18339938064001233755
13380535 76 18410568500721047706
14614273 12 18261944236760640805
14648413 74 18120094979035708945
15775835 57 18342463642226364769
16945 1 18122624946780239139
17990270 104 18050846620021624147
193761 8 18411136922278467066
19973954 147 18267303123448410753
20871998 184 17910683381583740838
21040471 1 18340199786565807378
21501502 16 18340202995011833521
22802520 49 18056502727236685558
2334 1 18411416224043482289
23463225 33 18335130969474372488
23552423 10 18337951160754098255
241688 4 17042607509619403978
2748010 2 18410575071873174655
3071541 158 18047756992574154254
369184 2 16153694470706405881
5084963 1 18058443205876408651
528886 8 18339355391536961729
53812653 8 18336829822097353160
7364860 26 18199185096895117670
81228 2 17691965281781050338

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.85
2.45
0.67
0.04
0.67
0.01
-1.86
0.32
0.63
0.12
0.12
-0.08
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.52

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$