2151
  -OEChem-04252422493D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.7605    2.3531   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.1033   -0.1081 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2204    0.0393   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.5247    0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.6701    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.6673    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    1.1658   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.0081   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.2020   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.6422    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.1205   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -1.1346    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    1.0903   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.1648    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.0522    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.1430   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -2.3404   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -2.0270   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -2.2066   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804   -1.1457    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.3502    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.0173   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.0073    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    2.5227    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3904    1.1723    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    1.9539   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0510    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -0.0756    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2151

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.49
22 0.15
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.16
4 -0.9
5 -0.04
6 0.11
7 0.62
8 0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000086700000002

> <PUBCHEM_MMFF94_ENERGY>
58.1072

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133632570856232
10967382 1 18266177231946788908
11132069 177 18412262805005122377
12251169 10 18335704884120753689
12382932 28 18413110541318038321
12932764 1 17917705855234464042
13221675 6 18408885144313839854
13380535 76 18268709407737221087
13581323 91 18272651281113125550
14144814 61 18410291410990199402
14325111 11 18409731759413464248
15076042 46 18340486660263667976
15196674 1 18409167718786250144
15309172 13 18343309132339917803
15375462 189 18337113495923220395
15375462 478 18335138717184151718
15442244 35 18191864514286490938
15536298 74 18411700989518964608
15669948 3 18271241733102669302
15775835 57 18410579470093902008
16945 1 18191304866767235655
17804303 29 18341614776806333950
18186145 218 17822007597273829266
19050596 39 18333729109339415848
19422 9 18333734632424830146
200 152 18338223964387257767
20510252 161 18131357414056730305
20559304 39 18336265730051779332
20871998 184 18343865524004943759
21267235 1 18336555992131014802
21501502 16 18408605863648530176
22445834 79 18334289872996500634
2334 1 18410856594215805855
23402539 116 18201428212364156095
23419403 2 15260805323312432103
23463225 33 18408324384382140014
23559900 14 18271523092632142938
2748010 2 18270133322424046847
3312278 4 18407479963741772161
465052 167 18122637303903082739
474 4 17460602661110639612
5104073 3 18409446986186753328
57096353 35 18262241148113226262
69090 78 18339635659801915941
7097593 13 17971743381475086818
7364860 26 18269838601900232702
90525 40 18342457045193638550
9709674 26 18409454686894867754

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
6.38
2.13
0.75
1.73
0.08
-0.06
-0.21
1.01
-1.06
-0.23
0.05
-0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.734

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$