68152909
  -OEChem-12282221243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4146   -1.7562   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    0.0753    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.5230    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.9663    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2940   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.9616    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.3793    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.4883    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.1742   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -1.7295   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    2.7784   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -0.8677   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    1.4079    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    2.0648    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.3986    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    2.0269    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.0487    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.2369   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -2.4405   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    2.3942   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    3.8224   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.7662   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.3063   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    1.9577   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    0.8626    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    2.1254    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68152909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
12 0.16
13 0.14
16 0.15
17 0.15
18 0.15
19 0.15
23 0.15
3 -0.14
4 0.14
5 0.31
6 -0.15
7 -0.15
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
6 1 2 5 6 8 12 rings
6 2 3 5 7 9 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>
040FEE4D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1234

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267303136132787601
11471102 20 18267580204926752741
12696612 119 18410293596864886850
13140716 1 18411980290640986705
13380535 21 18338249270155022649
13380535 76 18194393618426174554
14648413 74 18408326592021730089
15490181 8 18192147311775492538
16945 1 18411418375790611451
17990270 104 18410854352100809874
193761 8 18339360889111152059
19973954 147 18410855498941207523
20510252 161 17550112896977516608
20511035 2 18272643575862662214
20588541 1 18196092140410591534
20606313 2 18194679259558137509
21130352 189 18192426377096253981
21501502 16 18339922713999250723
21524375 3 17899974134324677712
22802520 49 17333961010454341924
2334 1 18267583704950630529
23419403 2 14505317328570980411
23463225 33 18265330604010014874
23552423 10 18410290358486003871
241688 4 17835243346318365034
2748010 2 18339079414086682839
3071541 158 18335986354897540108
528886 8 18268986496998720515
53812653 166 18270954666094240138
53812653 8 17760371384765601412
57177213 63 18047755085329177740
63268167 104 18340489945802892915
7364860 26 18343021112054555008
81228 2 17618796751602377490

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.17
2.77
0.7
2.59
0.79
0.03
0.83
-0.12
-1.4
0.45
-0.12
0.19
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.121

> <PUBCHEM_SHAPE_VOLUME>
144.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$