2823402
  -OEChem-09182623253D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.8289    0.9214   -0.9911 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    0.7421    1.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    2.2452    0.1860 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.9373   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.3268   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -3.5741   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    1.8169    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    2.1034   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.3786    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    1.0628   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.2806    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.6275   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.0358    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    1.4187   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -1.2342    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.9495    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    0.4559    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -0.8675    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.2108   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    2.5136   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.0807    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    3.1014   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.1111   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    2.4469   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -2.2776    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.7366    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -1.6190    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -3.8313   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.2766   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2823402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.14
12 0.31
13 0.17
14 -0.15
15 -0.15
16 1.16
17 -0.15
18 -0.15
19 0.72
2 -0.34
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.34
4 -0.62
5 -0.62
6 -0.9
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 donor
4 4 5 6 19 cation
6 10 11 14 15 17 18 rings
6 4 5 9 12 13 19 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002B14EA00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3509

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.496

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18262229027889765330
10493431 412 18341901766320664377
10608611 8 18341329015367924400
10616163 171 18339928233338460726
10967382 1 18338234860634612062
11132069 177 18410004442940357664
11578080 2 17200788084377180507
12251169 10 18408887334562518544
12403814 3 17676201372904015589
12500047 106 18412256255406855664
12553582 1 17691688209167521054
13132413 78 18410294748227560148
13140716 1 18410292553498934240
13380535 76 18342457015075976958
13544592 145 18129392510101700398
13583140 156 17167858651802247689
14178342 30 18266162011189373290
14790565 3 18267595619095821657
14965852 173 18339641256191872754
15042514 8 18337678619441654515
15196674 1 18409729595198216516
15309172 13 18337958896021860025
15375462 189 17967808324032738026
15442244 35 18409445912518748874
15536298 74 18413670210591724016
16945 1 18411705361226083236
17804303 29 18341899610347236740
1813 80 17024031450712559422
18186145 218 18341900649418079676
193761 8 18122343746502204268
19591789 44 18122065295477973070
20261772 1 18338249244306039491
20510252 161 18272093807242805627
20739085 24 17976568038170817368
21267235 1 18337399330740362946
21478907 32 18123184877578126815
21501502 16 18192434284447427180
21524375 3 18334857182394351339
22094290 62 18409166610536968696
23184049 29 18123754424278924886
23184049 59 18335707100450498360
2334 1 18266178520674484478
23402539 116 18271514321496619500
23463225 33 18407760322496523084
23557571 272 18129673022842056766
23558518 356 17972316493067383314
23559900 14 18272369781273758040
2748010 2 17688868644778245486
3091708 16 8981578997811430531
335352 9 18338233757112879998
34934 24 18334568049744036160
350125 39 18265901426806969953
352729 6 18412832395078385351
5104073 3 18338231669911677522
54173680 148 18338799047259215154
57005193 9 18337100203336977632
69090 78 18410852148718939085
6992083 37 18260833721379101660
74978 22 18338514248109653780
7832392 63 18410291449824285516
90525 40 18271246118069288190
9709674 26 18343586261221448118

> <PUBCHEM_SHAPE_MULTIPOLES>
354.25
7.05
2.78
0.71
2.58
1.51
-0.02
-1.3
-0.45
-1.54
0.21
-0.24
-0.11
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.276

> <PUBCHEM_SHAPE_VOLUME>
189.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$