59698791
  -OEChem-04272400073D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0414   -2.2799   -0.0595 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.5120   -0.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -0.0723    1.4424 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.6429   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3985   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.0747   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.8905   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -1.0468   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.4668    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.3206   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.0586   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -0.0672    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.0029   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    1.6694   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -2.0410   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.1459    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.6976    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.5502    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.2338   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.9776   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    0.7596   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59698791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
8
2
3
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.16
11 0.34
12 0.36
15 0.15
19 0.15
2 -0.62
3 -0.56
4 0.14
5 0.17
6 -0.14
7 0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
038EEE6700000001

> <PUBCHEM_MMFF94_ENERGY>
21.7529

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335976545155195796
10857977 72 18113899355709427149
10980938 120 18272370862529408815
11132069 177 18338221756599714710
11471102 22 18334585641655702601
11769659 78 14996268224074120032
12251169 10 18410581720973185203
12346645 44 17846494854905687586
12382932 28 18411415146038508443
124424 183 17458887298058073861
12932764 1 18059851740401261917
13296908 3 18187928322588154359
14252887 29 18260276234871825395
14350558 41 15213017137379931056
15219456 202 18263637385872248143
15775835 57 17418099814772000761
161256 15 18268430144558060742
16945 1 18410005563515320060
17844478 74 18113620062497085765
18186145 218 17632858633322185732
19026448 4 15719658935816590244
19026448 5 16200144409005595668
201361 129 17489312957788375930
20279233 1 17967248689836351303
20645477 70 18267291054812225991
20715346 28 18261668164973782999
20871998 22 18188495674677247695
23402539 116 16516223194966352479
2748010 2 18193264192266792788
276578 36 18202005438625280090
568465 68 18263937681538094553

> <PUBCHEM_SHAPE_MULTIPOLES>
238.86
5.84
1.62
1.09
2.83
0.68
0.39
-0.26
2.83
-1.23
-0.18
0.32
-0.11
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.857

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$