2181
  -OEChem-09032120503D

 26 27  0     1  0  0  0  0  0999 V2000
    1.3704   -0.9722   -0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.5827    0.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.2603    0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    1.1101    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.9693    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.1754   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.1567   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -0.1036    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.6229   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.6826    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.7483   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.1320   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -0.8679    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    1.5974    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.7832   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.4578    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.9594    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    0.7645   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -0.0030   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.6740   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.8106    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.4314   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    1.0961   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.2625    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    1.3097   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.1994   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2181

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
6
10
8
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.16
11 -0.15
12 0.16
2 -0.62
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 0.41
7 0.27
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000088500000001

> <PUBCHEM_MMFF94_ENERGY>
17.5517

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060701688954637908
10608611 8 18334288773237095900
10857977 72 17822292418008821605
11031198 65 18343585170146507620
124424 183 18260536806411361906
12932764 1 18408600361816815330
13581323 91 16877656876871134265
14144814 61 16200433571862905096
14993402 34 16487255473619656724
15219456 202 18408885139617822520
15669948 3 16950286251373487395
15775835 57 16558752342560467920
16945 1 18060416919780170280
17844478 74 18408610257532176665
18175812 5 18335421295951425270
18186145 218 18334859359636626916
190213 19 16343983610977908422
19422 9 16271928228827039142
20201158 50 18410575067631058754
20279233 1 18407755945518640634
20645464 45 18260823813195231929
20645477 70 18130220450229997166
20715346 28 18335701671411207257
21639500 275 17845640573163157776
22802520 49 18192992625742898828
23402539 116 17749096811950444935
23559900 14 17895191057254584782
3248919 1 18409164406997375232
474 4 16628532925743538656
57812782 119 18261106378840395548
6333449 129 18040432196491794415
7364860 26 17605538956111326202
77492 1 16415760829524379656
8030462 33 16271921627488756619

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
6.09
1.13
1.1
0.23
0.01
0
0.22
-0.28
0.18
-0.01
0.02
0.02
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.232

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$