646406
  -OEChem-05042400433D

 35 37  0     1  0  0  0  0  0999 V2000
   -3.1683    2.0595    0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    2.6619    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.0676   -0.9893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.3772   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1260   -1.1284    0.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689    1.0237   -0.5978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3428   -1.3135   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -0.7559    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.5570    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.3045   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.6548   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.5851   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.4663    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    2.0029    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -0.1403    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.1614    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.6879   -1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.1618   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.3207    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -0.9336    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.3858   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.1268   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.2292   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -3.4082    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    1.8387   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -3.5881   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.2702    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.7341    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.5567   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    2.6561   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.7456   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.0318   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    1.1982    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -0.4710    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    2.6939    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.1
11 -0.29
12 -0.14
13 -0.15
14 0.66
15 -0.14
16 -0.15
17 0.14
18 0.14
2 -0.57
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.87
35 0.5
5 0.28
6 0.43
7 0.14
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 14 anion
5 4 5 7 9 11 rings
6 3 4 5 6 8 10 rings
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0009DD0600000001

> <PUBCHEM_MMFF94_ENERGY>
56.8277

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.874

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18199178495166581752
12202030 40 16845309262209955254
12423570 1 14430818346663065613
12491281 212 18335703802036843658
13027679 85 18120655992164413003
13538477 17 18410854339184161912
14178342 30 18335971005106346162
14617773 55 18336273451970467396
14787075 74 17688860261266126400
15001771 113 18263356044029090895
15279307 12 18334861563150184610
15309172 13 18118122459333153072
15775835 57 18261115106346108688
15906896 17 18342461422192392487
16752209 62 18340757183443045711
16945 1 18411420643528081926
19868273 325 18270678791564927103
200 152 18263634242167599862
20510252 161 18271806796053250361
20525323 117 18410853278522340682
21041028 32 18120107331593949451
21197605 99 17321820855965073605
21501502 16 18262524805149821644
21524375 3 18195813968495827249
22112679 90 18127423464811558243
23236772 104 18333448724867608545
2334 1 17897452915586122460
23402539 116 18201710769751668615
23419403 2 16317442594252714010
23557571 272 18060421352286711584
23559900 14 18265324187861682928
2748010 2 15886279645186551562
353137 74 18114454677653477938
427121 178 17271198361484546217
430814 3 18123749747265085929
5262128 65 18265914616677923382
6992083 37 18045770196469216050
7364860 26 17261021642276842711
7832392 63 18335986368125060312
81228 2 18342737446681297451
90525 40 18411139099879562343

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.31
2.8
1.25
4.5
0.38
-0.13
-0.05
-0.51
-2.27
0.47
-0.13
0.12
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.437

> <PUBCHEM_SHAPE_VOLUME>
192.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$