4237347
  -OEChem-05231322553D

 23 24  0     0  0  0  0  0  0999 V2000
    4.9191    0.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.8905    0.0013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.5165    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.6251   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    0.9438   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    2.7801   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.9182    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.6981   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -0.6112    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.6134   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    0.0004    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -0.0017   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.3053    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.2809   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    1.3806   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.3979   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -0.8469    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.8508   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.2393    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    0.2355   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -2.3526    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    3.3892   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    3.1561   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4237347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 0.72
16 0.5
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.4
23 0.4
3 -0.17
4 -0.62
5 -0.62
6 -0.9
7 0.08
8 0.39
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0040A82300000001

> <PUBCHEM_MMFF94_ENERGY>
47.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18338798914231572485
10608611 8 18271525295306800532
11132069 177 18411140216808156749
11715629 250 18272368642189474998
12236239 1 17676485068647797730
12932764 1 17489295365555014567
13764800 53 18338807710440282145
14739800 52 18192418883470950272
15775835 57 18186802457077966816
16945 1 18410573976994273575
17802600 8 18410290337164304100
18186145 218 17846229804121488534
200 152 16008743636924709947
20510252 161 18341897355368054881
20645477 70 14634856544748588586
21486144 27 16558456586722623987
21652331 79 18410290358660311128
22169311 14 11674882212187345438
22802520 49 17630337328626541508
23048698 100 17022620879565871970
23402539 116 18339916116792574774
23402655 69 15482680052178549746
23557571 272 18202007633153023909
23559900 14 18270120102419790174
26918003 58 14490188327687335805
3268164 11 18342447145610194837
474 4 17169279332953647588
57426455 114 10809342256307605895
7364860 26 18196089937277446206
77492 1 17676205775366799842

> <PUBCHEM_SHAPE_MULTIPOLES>
293.91
7.93
1.65
0.99
0.68
1
0
0.92
0
-1.41
0
1
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.72

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$