6468
  -OEChem-05052403013D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.9929   -0.5820   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.7265   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.4795   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.5228    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.7878   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.8452    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -1.3644   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.3011    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    2.5659   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    0.5366   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.7172   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -2.6519    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -3.5028    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.4215   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    0.4812    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.2495   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.3094    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    0.1935    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    1.0170   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.4457   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    2.4865    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    1.0872    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    0.8594   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    2.3772   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.4754    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    0.9249    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -1.6038   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -0.8924   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -0.7829    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -1.5237    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    3.5625   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    2.7151    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -3.3017   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.5614   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -2.4916    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -3.1896    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -4.4182    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -3.8084    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.4602   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.5511    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.1591   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.2624    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.0588    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.81
10 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.41
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_CONFORMER_ID>
0000194400000001

> <PUBCHEM_MMFF94_ENERGY>
49.4395

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904474112956416543
11322862 65 18341347603522222950
11578080 2 17556860544319010681
12138202 97 18343580724823707724
12326174 3 17545039303897746121
12423570 1 8347578976559853957
12500047 106 18411696552865344020
12553582 1 17832999608348724270
12592029 89 17899969435476988121
12714826 92 18199487613111764438
12788726 201 18264484155875862839
133893 2 17543349354520846153
13538477 17 17968381246520438032
13681431 1 17400920198722065191
14181834 199 17257905136628609509
14617773 55 17823137998295725216
14817 1 14380705097417770967
15309172 13 18262802835035564869
15852999 172 18340765923511530742
15906896 17 18334015003568610907
16752209 62 18335128821816910843
16945 1 18410013281661110969
18186145 218 17916300533245590668
200 152 13326557541678166860
20361792 2 17833834146084688974
20567600 347 18266737979146398951
20600515 1 17321797078418369648
20645476 183 18334860476628940812
20711985 344 18337385071037353654
21524375 3 18266454304629701793
21731516 1 17976827806667410074
22112679 90 17760118449756629049
22956985 138 17682406845308128507
23419403 2 16197307793734409163
23557571 272 18198898296475828440
23559900 14 18272933779404882342
23728640 28 18337099095272819730
25 1 17701265719875431300
2748010 2 18123496915198659319
298252 57 16519855946228135871
305870 269 17909261386610633593
3071541 236 18412535505447913216
4340502 62 18123481488515311649
458136 41 18050866420031881377
576247 118 17905611360246281678
5845 1 8344292037934945551
633830 44 17701543904733490289
7364860 26 17548973356517967289
81228 2 18338229500314921227
81539 233 17974565802085289237
84936 31 17619047448716837679
90525 40 18040156184523573754
9981440 41 17057768998241934656

> <PUBCHEM_SHAPE_MULTIPOLES>
365.45
4.64
3.41
1.64
4.97
2.96
0
-2.23
-0.01
-3.96
-0.03
-0.07
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.784

> <PUBCHEM_SHAPE_VOLUME>
203.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$