24894087
  -OEChem-04252407133D

 25 26  0     0  0  0  0  0  0999 V2000
    4.5283    1.0500    0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.3534   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600   -0.7666    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.8672    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    0.2873   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    0.4886   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    1.5424   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    1.6431   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -2.0004    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.1852   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -0.0029   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.0993   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804    1.1094    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.2202   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.1946    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.8479    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.5805   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    2.4516   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    2.6203   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651   -1.8194    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -2.8041    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -2.3429   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.1155    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -2.1579   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -0.2719    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24894087

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.62
10 -0.07
11 0.07
12 -0.07
13 0.16
14 0.16
15 0.47
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.15
5 0.07
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 1 2 15 cation
6 1 2 11 13 14 15 rings
6 3 4 5 6 7 8 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>
017BDA8700000001

> <PUBCHEM_MMFF94_ENERGY>
31.1391

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114178606151976741
10616163 171 18411419522747917711
10680689 15 17894916200542824485
10912923 1 18113899351509554952
11287383 113 18411981381916061944
12107183 9 17689152310014197784
13167823 11 18410290302720163178
13288520 33 18411419527458940839
13675066 3 17989480806090918014
14123238 8 18411138043222265588
15196674 1 18410855460144012038
17834072 33 18408044030708476292
17844677 252 18412553114808993888
18186145 218 17894907412728403072
1986462 14 18408604742925881645
200 152 18272931630797601883
20300324 65 18410012152422341873
20645477 56 18263364694826883421
20645477 70 18342459188862419102
21065198 57 18411981321464889692
21267235 1 18410301319163441463
21426921 1 18409446973655479789
22485316 2 18408884018610317714
22646028 1 18186516592470534930
2297311 6 18272945920032729821
2306618 200 18130512942504651889
23402539 116 18335134302326770239
23402655 69 18412545397179673620
23557571 272 18342463603603535213
23559900 14 18412538808246440360
26918003 58 18272649021833487048
300161 21 18334569127263966613
3268164 11 16805595950244501253
3545911 37 18410857633413547956
42 15 18409730647106520998
4214541 1 18410855434511540201
5104073 3 18412825772138264208
542803 24 17275107223467331024
573450 72 18262228937304886785
7062679 117 18335424598834296095
7495541 125 17917989529139387640
77779 3 18411138021905769092
9709674 26 18409738356373065242
9971528 1 17748548134874935964

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
12.01
1.69
0.61
5.08
0.16
0
1.97
-0.02
-1.34
0
-0.05
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.444

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$