16187414
  -OEChem-04182408323D

 31 33  0     0  0  0  0  0  0999 V2000
    1.6059   -2.4339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    3.0063   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -1.2576   -0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    1.4691   -0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -2.2786    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.8891    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.3006    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -0.0534    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960    1.1013    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.3389    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -0.5951    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    2.1542    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187   -2.9975   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -2.9991    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.4997   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    0.8854   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454    1.6191    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -1.6664   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    3.2367    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -4.0530   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -2.9555   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -2.5762   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -4.0239    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -3.0497    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -2.5195    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -0.1787   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    2.2810    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 0.31
11 0.31
12 0.19
13 -0.15
14 0.19
15 -0.15
16 0.37
17 0.37
18 0.19
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 0.15
23 0.15
3 -0.19
30 0.15
31 0.15
4 -0.19
5 -0.84
6 -0.62
7 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 cation
1 6 acceptor
6 6 7 8 9 10 11 rings
6 8 10 12 14 18 19 rings
6 9 11 13 15 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00F7001600000001

> <PUBCHEM_MMFF94_ENERGY>
81.0537

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16897646785071896107
10608611 8 18410574028159503721
10616163 171 18194967563358762542
10967382 1 18338516330989301285
1100329 8 18336823113574994338
11471102 20 18410570669458148565
11578080 2 16914807313268784571
11680986 33 18336836384649067594
12011746 2 18410296865487876366
12035759 4 18127661938929181983
12592029 89 18263084319055462603
13140716 1 18121779697079399064
13380535 76 18410574006631588363
13583140 156 16878208857805428073
138480 1 17834395618358318247
14178342 30 18123449825583187306
14790565 3 18338528451720190548
15196674 1 18410856546850067077
15230672 131 12858748952970927171
15309172 13 18339651048886047977
15442244 35 18410853265700592874
15536298 74 18342457015218395016
16945 1 18410855498798717700
18186145 218 18271531888160890101
19591789 44 18337954480553016391
20028762 73 18201715172368207359
20510252 161 18343866602142260817
20645476 183 17823720691944865783
20645477 70 18195521498830022461
20739085 24 18048061604334720145
21197605 99 18194978542219019691
21267235 1 18339369564923887015
21501502 16 18267017452256990446
21524375 3 18409729526236335095
2334 1 17689999359063910313
23402539 116 18271232820971709558
23463225 33 18265051336472109105
23558518 356 17754736362114436008
23559900 14 18272652385764005744
238 59 17540212542536510277
2748010 2 18266457594511217252
335352 9 18338797806224436244
34934 24 18410006680649908896
350125 39 18193846074251607049
352729 6 18339086019968047069
474 4 18267869389464815905
5104073 3 18410293596849238937
6138700 20 18051134692443154630
69090 78 18411978078917367111
7364860 26 18053101718691874671
7832392 63 18411416254461661734
81228 2 17976242858017729057
8272917 22 18125725587214907253
8809292 202 18335143115330909042
9709674 26 18340492269491184110

> <PUBCHEM_SHAPE_MULTIPOLES>
393.11
6.58
3.37
0.75
0.02
1.39
0
-2.87
0
-0.04
0
-0.18
0.5
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.769

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$