70043926
  -OEChem-04252407413D

 25 27  0     0  0  0  0  0  0999 V2000
    1.3194    2.4481   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.2705   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.1668   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -1.6511   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.1794   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.5793    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.7896   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    1.2491   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -1.0248   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -1.9206   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    1.4028    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.1728    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.2556    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.0798    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.5735    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -1.8810   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.4978    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -0.8817    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.7604   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    1.5357    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -2.9983   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.3809    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -2.1661    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    2.1084    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -0.1713    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70043926

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.18
12 -0.11
13 -0.15
14 -0.15
2 0.33
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.18
4 0.18
5 -0.24
7 0.06
8 0.59
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
5 2 3 5 9 10 rings
6 2 9 11 12 13 14 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042CC91600000001

> <PUBCHEM_MMFF94_ENERGY>
24.5638

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410007732510941829
10967382 1 18410856563940051127
10980938 120 18409731755324238282
11132069 177 18339073800669928602
11471102 20 18410569566031010887
12032990 46 18339648819629566886
12251169 10 18409166610352469427
12382932 28 18339917113488367672
12696612 119 18409171012709661620
13140716 1 17978510063552174618
13380535 76 18410854373512407670
13897977 150 18338796839909645709
14144814 61 18410575084705283578
14325111 11 18410575076089001061
14790565 3 15173631145663811246
15196674 1 18410573976566797792
15442244 35 18267022752257248202
15536298 74 18343582928342299502
15775835 57 18409175423546265469
16945 1 18339363070965035990
18186145 218 18271814471012056501
193761 8 18050567640357517902
19591789 44 15595562916856766835
19973954 147 18410577296787520689
200 152 18130211719225745671
20559304 39 18409731785272899864
21267235 1 18410865338590314098
21501502 16 18410012164832515975
2334 1 18411137996083243822
23402539 116 18272075072437230790
23402655 69 18269824338614400085
23463225 33 18335981978478664210
23552423 10 18263362649688733695
23559900 14 18198343949679647798
2748010 2 18267867181403258750
5104073 3 18410292514496102027
528886 8 18411694353198510418
53812653 166 18342734126666445840
63268167 104 18410859828125830241
7364860 26 18342738567715487664
8809292 202 18260272957717164275

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.33
2.13
0.62
0.73
0.35
-0.01
0.23
-0.25
-0.38
0.05
-0.05
-0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.979

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$