7490
  -OEChem-04242420543D

 28 28  0     0  0  0  0  0  0999 V2000
    2.8051    0.0014   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.0008    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0002   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0011   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.1633   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.1627   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -1.1638    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.1644    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    1.2124    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -1.2118   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    1.2093    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -1.2072   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0821   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    2.0809   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -2.0821    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.0826    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.8792   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    0.9867    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    1.7463    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.9869   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.7573   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.8677    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.7462    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.9813    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    1.8742   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -1.7339   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -0.9766   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.8824    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7490

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.84
10 0.37
11 0.37
12 0.37
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.84
3 0.1
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001D4200000001

> <PUBCHEM_MMFF94_ENERGY>
60.7958

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407761438718391732
10608611 8 18411415111673696624
11062470 55 18131351920666983752
11132069 177 18408879624885290649
11769659 78 18272365377903897959
11806522 49 18266453390160409519
12032990 46 18335708251359425827
12932764 1 17677043560119009282
14144814 61 18334856121310452635
14325111 11 18411981364330010712
14993402 34 18187645833698410095
15536298 74 18341894091219107970
16945 1 17240483610771849222
18186145 218 18334574616290082924
19026448 4 17275385404082650244
19026448 5 17346881147763180679
193761 8 17470444032480017542
19422 9 18343023289333883871
20645477 70 18272368633441785326
23402539 116 18412254022113402798
23402655 69 18265315233013172525
23463225 33 18334294228072090190
23559900 14 18413388718630277514
2748010 2 17972606755468157514
528886 8 18408599245388796299

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
6.5
1.58
0.67
0
0
0
0
0.01
0.01
0
-0.01
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.394

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$