70104229
  -OEChem-05112411213D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.7124    2.9961    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    0.7147    0.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.7724   -0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.6914    0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.5930   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.4921    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.5553   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.8361   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    2.0736   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    0.3070   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -1.6571    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.9844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.9772   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.8911    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    1.0762   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.8029   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -0.9278    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -0.2167    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.6347    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.9385   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.4271   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.0997   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -1.6094    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -3.9354   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -3.7815    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.8663   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.3819   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.7331    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -0.4476    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70104229

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.4
11 -0.15
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 0.37
2 -0.55
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.7
4 -0.62
5 0.09
6 0.12
7 0.28
8 -0.15
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 4 10 15 16 17 18 rings
6 5 6 8 11 13 14 rings
7 2 3 5 6 7 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10

> <PUBCHEM_CONFORMER_ID>
042DB4A500000002

> <PUBCHEM_MMFF94_ENERGY>
71.7768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409450306286630138
11357001 24 18410293652894796627
11578080 2 17912063243281641321
12035758 1 17763749788945578066
12173636 292 18342452608508258748
12251169 10 18335143050880058280
12553582 1 18122061180788865070
13004483 165 18266445693405013139
13140716 1 18123474036097829627
13538477 17 18335134323717236540
14081887 123 18125988597800126240
14178342 30 18336808850320524090
14787075 74 17542786864429846372
15042514 8 18338524139715053915
15295992 7 17632283545907263632
15309172 13 18265612074391103764
15375462 189 17972039403194636282
15669948 3 18410011069932347190
15906896 17 18272359863276432727
16110190 28 17975115558474743050
16752209 62 18339909485362965623
16945 1 18343024436153546343
19422 9 18260550047938141994
20261772 1 18337123327113767635
20291156 8 18048598410674218578
20510252 161 18201726153913118129
20871998 184 18411984675881814311
21524375 3 18197768904396219997
21634736 98 18045789141828343764
21731228 192 18194403294839929409
22112679 90 17909566273664772711
22445834 79 18186798071947960762
23388829 49 18118407486295283964
23402539 116 18272363218226412295
23419403 2 16985155150125639795
23557571 272 18201444718350839532
23598291 2 18114191860489247508
23598294 1 18410012143642581168
257057 1 17908416206129929751
2748010 2 18049464551538845295
3091708 16 9057008798206221553
34934 24 17836647792002463381
352729 6 18411707560539684141
427121 178 16912051722834640531
5104073 3 18337377285258367280
5706482 22 18340197484537176723
58807428 26 18121221974317182067
6992083 37 18187647981330024108
7097593 13 18116140096325574154
81228 2 18338502149028362951
84936 182 17410492083197885489
90316 7 18268998759510035323
90525 40 18409164394270826358

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
6.08
3.22
0.98
6.5
0.08
0.01
-0.17
1.38
-3.77
-0.2
0.09
0.04
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.603

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$