2730442
  -OEChem-09192606193D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2917   -2.6061    0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -2.0294   -1.0824 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -2.0068    1.0921 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    0.4396    1.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.4382   -1.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.0936   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.1012    2.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.0985   -2.3448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.7774   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -0.2815   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.5374   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    2.0932   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.0246   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.7045    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.3500   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.2911   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.2170    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.2156   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    2.9306   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   -0.8329   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    3.3744   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    1.4913   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.0660    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.1880    3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -0.0686   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.1843   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2730442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.14
11 0.62
12 -0.15
13 -0.15
14 1.16
15 -0.15
16 -0.15
17 0.72
18 0.72
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.34
4 -0.62
5 -0.62
6 -0.62
7 -0.9
8 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0029A9CA00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6146

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16549116080984528752
11640471 11 17531544147260445812
11725454 13 16983164831604505808
12202030 40 17560256823978058510
12236239 1 17676489432123697280
12553582 1 17976546335917523803
12716301 132 18413112761868910442
13140716 1 18266739272053069561
13538477 17 18113617923392264968
13581323 91 18335692836679466201
13898156 1 17894347812960281396
14181834 199 17472953135637616005
14817 1 13498265441834711850
15219456 202 17418368095319384792
15279307 12 17603873320796943810
15309172 13 18336557001727923873
15342168 16 14853326296767722390
15375462 175 18410866433885816553
15669948 3 18334018323435815061
15852999 172 18200591393409440661
16752209 62 18335137600961938591
16945 1 18410856568567418721
17357990 137 17822580404108688188
18186145 218 17845939515692752857
19049666 15 17774729649403900616
19422 9 17458348532791196225
20510252 161 18272090483154935537
20645476 183 17676499362198589143
22112679 90 17967809466235718436
232386 152 18261943150450094624
23402539 116 18128509700874523813
23493267 7 17969247592842206107
23526113 38 17488757670415164030
23557571 272 18198349648494373488
23559900 14 18272374140465097148
23598291 2 17676210182224616654
2748010 2 18124310777584475101
276578 36 18266464196155695105
3071541 236 18335414673555024835
43471831 8 18263638473016283059
45790113 50 15864639353565285277
465052 167 17896342349255735659
5706482 22 18339344276641569689
7364860 26 17623565350849067455
77492 1 17676206874772952068
81228 2 18341047540354024201
88987 49 18410008845070956372
90525 40 18040718021996127797
9981440 41 17106814011675036516

> <PUBCHEM_SHAPE_MULTIPOLES>
323.71
5.58
2.17
1.5
1.27
1.05
0
-1.59
0
-2.3
0
2.28
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.029

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$