3982
  -OEChem-10171914113D

 37 40  0     1  0  0  0  0  0999 V2000
   -4.0767   -2.5572   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    1.8312   -0.0458 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8628    0.7756   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2597    0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6064   -0.2650    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    2.1034   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.3989   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1313    0.9437    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.4208   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.8849    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.0275   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.9906   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -0.3687    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -1.3708    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    3.1651    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.8667   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.2288    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.7040    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -2.6248    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779    1.3495    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    3.0955    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    2.2416   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -0.2378   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.4060    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932    0.7890    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -2.0381   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -0.9517    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -1.6306    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    3.1630    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    3.5461    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.8919    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    2.8515   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -2.9858    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.8108   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -2.0201    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -3.6750    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -2.3264   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3982

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.03
12 -0.29
13 -0.15
14 0.28
15 0.27
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.81
26 0.15
3 0.03
32 0.15
33 0.15
34 0.27
35 0.15
36 0.15
37 0.4
4 0.41
5 -0.17
6 0.18
7 0.14
8 0.27
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 9 11 13 16 rings
6 10 11 13 17 18 19 rings
6 2 4 5 7 8 12 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00000F8E00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4089

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412829062225877311
10967382 1 18265615570536329902
1100329 8 17977946782759521465
11578080 2 17703206482705696617
11806522 49 18337107968279243695
12251169 10 18195249901618787361
12553582 1 18270109262096635567
13140716 1 18266734676142553200
14178342 30 18266161843427205442
14223421 5 18410855438653331829
14576447 43 18126558166398643703
14787075 74 18045782548700330507
14790565 3 17832721436244393581
15196674 1 18410293605401976484
15442244 35 18194120716098652658
15536298 74 18342175527694093770
16945 1 18337115669366582424
17492 89 18410856525444503995
19591789 44 17472706200524525707
200 152 18341042008668450551
20510252 161 18271810163234283616
20559304 39 18410572898899239176
20645477 70 18409441497224264863
20905425 154 18342742909626529436
21267235 1 18338526239531996954
21421861 104 18260547775668522923
21501502 16 18337112259125574192
21634736 98 18410012117772810462
221490 88 18335990795978366994
23184049 29 18339644425666630351
2334 1 18409730634205859724
23388829 49 18409731789457279381
23402539 116 18340762757851634102
23463225 33 18337391530868445044
23558518 356 18334300825036316601
23559900 14 18340196389331046338
2748010 2 18337106761773124788
2871803 45 18409726304884178295
335352 9 17905608796261439756
34934 24 17829887642506932786
350125 39 18410858724445991472
352729 6 17974018541715575520
4409770 3 16744230849342065878
5104073 3 18411136913656436681
7097593 13 17975128743042782538
7364860 26 18340768148531455922
74978 22 18193837037693040269
7832392 63 18194965128191465912
90525 40 18131066000631347767
9709674 26 18408610253163759210

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
6.97
3.28
0.69
2.04
0.29
-0.01
-2.25
0.08
0.81
-0.16
0.1
0.02
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.724

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$