17039661
  -OEChem-12292206213D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4390   -1.2357   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.7209   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.2688   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.6781   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.4378    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.4854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    1.5341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    2.7467    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    0.9624   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -1.8412    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.0739    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.8580    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -2.5679    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.6187   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    3.2062   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    3.2058    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    2.9907   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -2.0912    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -2.7693   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.3678   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -0.7860   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -2.1646    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.7861    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 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>
17039661

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.14
11 -0.15
12 0.14
13 0.14
14 0.15
15 0.15
16 0.15
20 0.15
3 -0.14
4 0.31
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 4 8 9 11 rings
6 2 3 4 5 6 7 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>
0104012D00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2749

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335696174349278421
10967382 1 18266740362273012388
11206711 2 18334858264583497205
11471102 20 18410006654800912471
11769659 78 18411696569491461687
12032990 46 18340209574917996966
12696612 119 18411987944225280372
13140716 1 18267299824992772520
13380535 76 18120369023882449840
13897977 150 18122060068470995381
14576447 43 17697584851820822159
15375462 189 17970353615688142418
15442244 35 18340208496606515905
15536298 74 18343864437509904528
161256 15 18336262426652424493
16945 1 18338516455559177124
17990270 104 18410009940107976504
18186145 218 17676759938381506143
193761 8 18050568740127731938
19973954 147 18410575093432582465
20201158 50 18408321116044110955
20559304 39 18410856598521459032
20645477 70 18338509850559294407
20871998 184 17985821541188966542
20871998 22 18270968916838270438
21501502 16 18411144627639498761
21501925 9 18410562990251633330
221490 88 18335708303136540211
2334 1 18410855438917173356
23402539 116 18055056675655771007
23463225 33 18410576171295099102
23552423 10 18335985362670248405
23559900 14 17908698437643844262
241688 4 18265614277925461840
2748010 2 18339634534599690164
3071541 158 18261111850929762180
3071541 250 18411710880364508244
5084963 1 18272932721677116619
54173680 148 17978229357501210090
5493415 88 18410851027764123490
63268167 104 18410015433297490040
7364860 26 18341895255203049296
81228 2 17835810698850758352
8809292 202 18259992565214727963

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.07
2.38
0.61
1.97
1.07
0
-2.44
0
-1.27
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.484

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$