600234
  -OEChem-06042102423D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.7177    1.2124   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.4775    0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.7370   -0.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.2350    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.7035    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.6242   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -0.6190   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6871   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.0733    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -1.6338   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    2.9195    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.0545    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.2788   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    2.1093    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -2.6777   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    3.3499   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    3.2925    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    3.1805    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.3077    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -2.0534   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.4747   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -3.0576    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
600234

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.51
10 -0.15
11 0.26
12 -0.15
13 -0.15
14 0.15
15 0.15
19 0.15
2 0.05
20 0.15
21 0.45
22 0.4
3 -0.12
4 -0.4
5 -0.15
7 0.12
8 -0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
5 2 5 6 7 8 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000928AA00000002

> <PUBCHEM_MMFF94_ENERGY>
25.0169

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339359643554571620
12382932 28 18412822490915124744
12423570 1 9868426281666050341
12524768 44 18270683056372636630
13140716 1 18411416219922595160
13380535 21 18339938034094828622
13380535 76 18268985393255428918
16945 1 18267022765231716836
193761 8 18266739280194805717
20588541 1 18341895134585099988
20871998 184 18273496771021106407
21040471 1 17979635637305187996
21501502 16 18410009948740277918
2334 1 18339359798363220404
23402539 116 18125422147179255253
23552423 10 18333450962867400878
23559900 14 17695914320502906542
241688 4 18410855486066842440
2748010 2 18341044228733908796
3312278 4 18409450288937351778
528886 8 18412536592174840018
81228 2 18339075995324643217
8809292 202 18336267838606811410

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
3.8
2.63
0.65
1.07
0.58
0.02
-0.79
0.11
-1.27
0.25
-0.05
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.708

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
