49732
  -OEChem-06201304443D

 40 40  0     0  0  0  0  0  0999 V2000
    5.7853   -0.0047    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -0.0099   -1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.0033    0.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -0.0219   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    0.0022    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.2129    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.2030    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -0.0385    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.0122    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.0064   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -0.0046   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    1.2185   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -1.1976   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    0.0133   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    2.5205    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -2.5161    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    0.0263   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749    0.0246    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.9384    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.8200    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.8794    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -0.9071    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.8057   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    0.0275    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.8830   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    0.8997   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080    2.1524   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244   -2.1270   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.0176   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.5793    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.6463   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    3.3678    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.6474   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -2.5796    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -3.3579    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207    0.9305   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -0.8526   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998   -0.8676    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    0.8911    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    0.0482   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49732

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
25
9
22
2
27
5
19
26
21
17
31
28
24
20
16
15
29
4
6
8
18
14
11
23
13
12
30
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.57
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.14
17 0.28
2 -0.57
23 0.36
24 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
4 -0.9
5 0.12
6 -0.14
7 -0.14
8 0.27
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000C24400000001

> <PUBCHEM_MMFF94_ENERGY>
56.3679

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626322109361851
10968037 39 18407759244417494775
11315181 36 18186241748744046029
12091667 2 18334297573888400858
12107183 9 17615119988898056704
12236239 1 17749106686190937122
13288520 33 18412262861477883575
13885169 127 18411136905989569760
1420 363 17060625503638770710
14251764 46 18260266352721763131
17093844 174 18335698364745280050
17834072 33 18261395580774716124
17834076 25 16153708730366846818
17844677 252 18342182193620955160
18927931 339 18341336664767988735
19489759 90 18412263930233767336
20645477 70 16773524252888182326
21267235 1 18336267942255459483
2297311 6 18343304777554277065
23402539 116 18408601474239426661
23536379 177 18408604743453311362
23557571 272 18202289073749351785
23559900 14 18341325677735204577
300161 21 18113613474154455506
3545911 37 18411138026068802737
4073 2 18041565840784250738
4214541 1 18410012139015356345
58260988 114 15792595070379659787
59755656 520 16515685563064458234
6327066 14 17825660059449706429
67856867 119 18261397814142269324
7062679 117 18409168822287000562

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
18.22
1.69
0.82
43.06
0.01
-0.09
0.15
-0.91
-3.38
0.22
0.13
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.548

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$