16622
  -OEChem-05112405023D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.9391   -1.2025    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.1493    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    0.3475   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    1.1987    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    0.3499   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.2142    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    1.3942   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.2790    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.2164   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    0.5497   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.1251    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -3.6131    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.6673   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.2429    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    0.5140   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.3426   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.3422   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    2.2002    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.0358    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -0.6426   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    0.5635   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    2.0279    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.2829    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    2.3975   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    1.3285   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -1.3597    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -2.1562   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.1720   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.6745   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -0.0910    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -3.8079    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -3.7584    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -4.3617   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274    0.8771   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.1223    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    0.6051   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16622

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 0.41
26 0.36
29 0.15
30 0.15
34 0.15
35 0.15
36 0.15
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000040EE00000001

> <PUBCHEM_MMFF94_ENERGY>
31.4275

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 16128647535854577344
12119455 92 17822565028257630989
12138202 97 18342179998444001190
12500047 106 18411978087897685342
12592029 89 17895747396857659987
12932764 1 17749674090452998196
13024252 1 14562524111379151005
13538477 17 18261954149813847280
14817 1 9002295720781486199
14993402 34 18333445443502350180
15219456 202 15647054841476410668
15279307 12 18187359948196780290
15309172 13 18333734585132671533
15775835 57 17967253113236058268
15852999 172 18342737407958358102
16752209 62 18264196079787996091
16945 1 18340488966529211185
18186145 218 18130506344696438844
18534176 82 18130232669712276764
19873495 37 17988362585717450133
20645476 183 18333733532881592814
20711985 344 18121782999841041334
21339142 149 17988635337198844515
21524375 3 18186800262191338505
23402539 116 18059282197931848108
23419403 2 16697781349071706979
23557571 272 18054790852130853840
23559900 14 15697720286424956740
25 1 17845384262188597156
2748010 2 18265919997882054655
276578 36 18269847423261574185
305870 269 18196370312594212457
3071541 236 18339636840744141378
3250762 1 17693077974811300145
633830 44 17988370256313243569
6992083 37 18040428919289336140
7364860 26 17768528292254515935
74978 22 18338236071936994668
81228 2 18123752216750351675
88987 49 18338517564177736764

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
5.32
2.33
1.4
1.98
3.65
0.07
-2.86
0.27
-1.5
-0.27
0.11
-0.39
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.131

> <PUBCHEM_SHAPE_VOLUME>
173.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$