464135
  -OEChem-05082400363D

 23 24  0     0  0  0  0  0  0999 V2000
    0.9343    2.3731    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -2.8672    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.6577    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.6889    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.6774    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.1602    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.1707    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -1.6615    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.1450    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.6156   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -1.1202   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.1719   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.1932   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -0.1735   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.9095    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    2.6855   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -2.1796   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    1.6661    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    1.8920   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.5359   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    0.4586   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.7905   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.8173    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  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
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
464135

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.37
15 0.15
16 0.15
17 0.15
18 0.4
19 0.15
2 -0.57
20 0.15
3 -0.87
4 0.09
5 0.09
6 0.11
7 0.47
8 0.47
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0007150700000001

> <PUBCHEM_MMFF94_ENERGY>
38.939

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18272932751794979688
10967382 1 18410573946618233667
11132069 177 18411695474406566144
11471102 20 18338511942202761357
12032990 46 18411707573382225438
12423570 1 17703232922244567943
13140716 1 18050570934565902787
13380535 76 18408885109716906587
14325111 11 18410573972409149440
14614273 12 18188486848635668213
14993402 34 18408602573893576572
15196674 1 18410856538196614596
15309172 13 18411145727113950219
15536298 74 18199749150766196222
15775835 57 18408606933174599105
16945 1 18338516455601466091
193761 8 17834113426200787684
20201158 50 18410009918844116995
20510252 161 18272652342107354056
20511035 2 17912362327539447036
20588541 1 18336267847122522637
20645476 183 17823155560591338622
21501502 16 18194115223046523099
2334 1 18410855412952333666
23402539 116 18271515451494933550
23402655 69 18268977701860695149
23419403 2 16040754934108570056
23463225 33 18334853862426745186
23559900 14 18343024407175497740
2748010 2 18339082566598147862
43471831 8 18335699382421031194
5084963 1 18131071584083271617
528886 8 18410849941126854633
53812653 166 18342172250201699400
54173680 148 18120938562099867074
63268167 104 18339925900880750401
7364860 26 18053945047952068262
8809292 202 18188214315786194515

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.31
2.26
0.6
2.53
0.56
0
-0.78
0.03
-0.23
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.508

> <PUBCHEM_SHAPE_VOLUME>
146.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$