39220800
  -OEChem-05072419053D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.5855   -0.1986    0.0224 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.0038    1.0316   -0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    1.3776   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    0.2832    0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7379   -1.1098   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.9278   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.4807    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -0.0681    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -1.1864    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.1805   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -1.0243    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.2671   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    0.1911    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.0759   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -1.8271    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.3738   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.7011    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.9296    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -2.1882   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.9504    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.5578    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -2.1981    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.1044   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -1.8812    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.4475   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39220800

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.84
10 0.16
11 -0.15
12 0.16
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 0.27
6 0.37
7 0.37
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
1 3 acceptor
5 1 4 5 6 7 rings
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0256764000000001

> <PUBCHEM_MMFF94_ENERGY>
33.6005

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411978027441056928
10608611 8 18410571820514691017
11062470 55 17988923353368510043
11471102 20 18410571760511450700
12932764 1 17458052759773437322
13380535 76 18412544301504440967
13571099 22 18202004283194674982
14144814 61 18411138034627101866
14325111 11 18410856585435980113
14897335 6 18412821399919597727
15442244 35 18195810661249449658
15775835 57 18408326583415945021
16945 1 18339645542432058130
17844478 74 17822298963502219901
18186145 218 18408321060193549511
200 152 17988634216576409911
20201158 50 18341614789195467590
20528008 55 18412258437260707037
20645477 70 18341048514916546335
20871998 184 18129668646102057975
20871998 22 18053100623749975454
21501502 16 18410853308391913462
23402539 116 18059565859410740613
23402655 69 18341889667297623173
23463225 33 18409729539015663974
23552423 10 18334294318029039574
23559900 14 18273211981157701130
2748010 2 18338802328640570646
3248919 1 17604430815883312562
5104073 3 18410574006642171338
528886 8 18411415120421568610
57096353 35 18268147750025669910
69090 78 18413384328825619511
7364860 26 18270680866419675150
93112 12 18412263938865828535

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
6.27
1.53
0.61
1.19
0.1
0.01
-0.89
-0.11
-0.02
-0.03
0.04
0.02
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.403

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$