159809
  -OEChem-05042409113D

 32 34  0     1  0  0  0  0  0999 V2000
    4.3358    0.0618   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    0.0321    0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.3632    0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.1434    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5111    0.6168    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -0.7076    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.7742    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -1.1671   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.7743   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    0.5379    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    1.9317   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.8201   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.8515    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.2031   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.5189   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    1.4270    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.8195    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -2.5082   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -2.2996    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -0.9230   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -1.9223   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    0.3528    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.3680    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    2.3024   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413    2.8015   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.3274   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -2.8510   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.8921    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -2.3271   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212    1.4540    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.8431    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    2.0303   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159809

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.28
2 -0.9
22 0.36
23 0.27
27 0.15
28 0.15
29 0.15
3 0.03
4 0.45
5 -0.33
6 -0.18
7 0.18
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002704100000001

> <PUBCHEM_MMFF94_ENERGY>
36.1907

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261107461388847917
10608611 8 18410290285392497013
10967382 1 18411983537641627698
11132069 177 18410853261384533184
11471102 20 18340764849548179782
11543360 7 15051722123428716784
11806522 49 18339921640162715151
12500047 106 18410285883261956789
13140716 1 17978517764644944099
13214271 11 18412542136814166902
13296908 3 18271811176767177607
13380535 76 18410576184296506778
14144814 61 18411139104258698331
14325111 11 18411138008873109248
14897335 6 18411134701880212078
15196674 1 18411982442451379922
15219456 202 18338235968477731159
15442244 35 18123753058547993938
15536298 74 18343587313509365446
16945 1 18125162628080545171
18186145 218 18268718216177087990
200 152 17989479745592646775
20510252 161 18343305829768569313
20645477 56 18261393300295112789
20645477 70 18129098926842165990
21267235 1 18411992368041946022
21501502 16 18411415072960903771
2334 1 18411699880990465627
23402539 116 17822284708241806108
23402655 69 18271236124123365549
23463225 33 18409449172082473898
23557571 272 18411146822272770476
23559900 14 18198339555601043038
2748010 2 18412830157416215991
296302 2 18410857654861737798
3312278 4 18342460335080136169
335352 9 18050849922809212110
34934 24 18411132515715393755
3545911 37 18411985745523700260
474 4 17169557522349078404
4990 188 17917443012268826574
5104073 3 18410294674912280578
53812653 166 18272368689650406168
58051976 378 18412262856565796628
69090 78 18341328920968308087
8809292 202 18262522618748003347
9709674 26 18411707586098803022

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.8
1.99
0.7
3.78
0.12
0.05
-2.15
0.28
-0.52
0.23
-0.28
-0.11
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.453

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$