23035
  -OEChem-04192418123D

 32 35  0     0  0  0  0  0  0999 V2000
    1.1223   -2.4120    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    2.4120    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.0838    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.0838    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -0.0377    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    0.0377    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.6637    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    0.6637    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.7317   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.7317   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.1354    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.1354    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.2919   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    1.2918   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    1.5336   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.5336   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.5026   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    0.5025   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.8882   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -0.8882   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.0367   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -2.0367   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -2.3748    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    2.3748    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    2.6164   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -2.6164   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -0.9816   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    0.9815   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    1.4819   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209   -1.4819   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -3.0158    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.0158    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.51
10 -0.15
11 0.06
12 0.06
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.51
20 -0.15
21 0.27
22 0.27
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.45
32 0.45
4 0.03
5 -0.15
6 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
5 3 5 7 9 11 rings
5 4 6 8 10 12 rings
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
28

> <PUBCHEM_CONFORMER_ID>
000059FB00000001

> <PUBCHEM_MMFF94_ENERGY>
35.2797

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.934

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338786932275020160
10616163 171 18411982485723300063
11578080 2 16880182304872728383
12107183 9 17689997834318781520
12236239 1 18410855464423129116
12403259 415 18410565198107877604
13167823 11 18410290311178190010
13288520 33 18412265025756272503
13862211 1 18410851074977459367
14341114 176 18409173207411550042
14528608 73 18411419544185142548
14790565 3 18411987978622260321
15196674 1 18410575088958046209
15788980 27 18259706700527693761
17492 89 18266457616203124058
17834072 33 18341894112366974918
17844677 252 18412270531609440536
1813 80 17168148922702981077
18681886 176 18411696625879846736
19489759 90 16587738729381382965
200 152 18201998828765388227
20645477 70 18342177722407038774
21267235 1 18410582785624070543
21421861 104 17898286108886840019
21709351 56 18334289872716705397
2297311 6 18272380749823835612
23402539 116 18412538829752698063
23402655 69 18342737407667908551
23557571 272 18342181037731329693
23559900 14 18411414025067946480
239999 70 18271812302855789398
26918003 58 18040716982693144179
2871803 45 18335417950272232206
3004659 81 18335140874006586470
335352 9 18410573950791713214
34797466 226 17203055187175392188
34934 24 18410006612051796871
350125 39 18410292510818779972
351380 180 18409166619290388234
3545911 37 18410013229942220341
4073 2 18041003976539683506
4214541 1 18410575063510327105
474 4 17749395913947867332
474229 33 18411136961043910038
4990 188 18059583481508322062
5104073 3 18410575071778177977
5283173 99 18114733833722778933
542803 24 17385445422901358548
59755656 215 18411986828167130894
67856867 119 18261957474166618020
7495541 125 17775280612140457456
77779 3 18411419505298243588
9709674 26 18410300181023904023

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
12.19
1.91
0.6
0
0
0
0
-0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.693

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$