593706
  -OEChem-12282222163D

 26 27  0     0  0  0  0  0  0999 V2000
    0.2814   -1.5273   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.0869   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.5744   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.4584    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.1877   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4857    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    1.9659   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    1.8852    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.1000    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    2.6225    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.2810    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.6616    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -2.2306   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.5860   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.9762   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.1510    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.4360    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.5478   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    2.4091    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.4184   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -2.0189   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.3550    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    3.7037    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.1938    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -2.2697    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -3.3052   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
5 0.31
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 5 6 11 12 13 rings
6 3 5 6 7 8 10 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>
00090F2A00000002

> <PUBCHEM_MMFF94_ENERGY>
32.0678

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420656650198299
108231 29 18408323263527889082
10967382 1 18338795740186962894
10980938 120 18339363097003722169
11471102 20 18410288155552682173
11471102 22 18337117855568136051
12032990 46 18339927004809054390
12346645 6 18267024036573814893
12423570 1 10640025097934654172
13140716 1 18051121798866215176
14251717 144 18339356491571095191
14790565 3 18121511407632201189
15501101 241 18261677068673154509
161256 15 18411135840015078956
16945 1 18340475751120641260
17990270 104 18407757045193740313
193761 8 18267300928789135996
20201158 50 18333450945719479123
20645477 70 18263353850065953567
20871998 184 17913481350960867494
20871998 22 18270125608251378335
21501502 16 18264497199638838760
2334 1 17762611094314614966
23552423 10 18046629997566643590
23559900 14 16902144900132246102
2748010 2 18196920094373083204
33824 294 18192991749912435723
528862 383 18264764544220507961
54173680 148 17762338011672780826
5493415 88 18336539417672514227
7364860 26 18341053037532517185
81228 2 17835233454819031337
8809292 202 17832988247875064914

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.82
2.64
0.72
4.85
0.84
0
-2.8
-0.85
-1.17
-0.01
0.17
-0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.573

> <PUBCHEM_SHAPE_VOLUME>
145.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$