3037886
  -OEChem-05211309023D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.4059    0.7824   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -0.5909   -0.9131 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4922    1.2000    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4780    0.3080    0.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6428   -0.8425   -0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2583    1.5488   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    0.3208    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -1.9114    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    0.8672   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.1336    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    2.4969    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.0877    2.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.9534   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.9338   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -1.8775   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    0.1653   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -1.2262   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.8500    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -0.6341   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    2.6331   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.2526   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -2.3984    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -2.6873   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.9603   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    1.4608   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    3.2144    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    2.3092    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.9894    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.7810    3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.4743    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.8448    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -0.3952    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7761   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -2.0218   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    2.0138   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -2.9626    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664   -1.8183   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.1074   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 38  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037886

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.08
17 -0.15
2 -0.81
3 0.14
35 0.15
36 0.15
37 0.15
38 0.45
5 0.27
7 -0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 7 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
002E5ABE00000001

> <PUBCHEM_MMFF94_ENERGY>
131.488

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335697239016046422
104564 63 17984708818146790337
10863032 1 18339931518740132636
10922049 32 11314029067604548888
12119455 92 13840268104569293706
12423570 1 11944921237219184416
12725867 57 17988917894665835952
13134695 92 16702294667935410832
13581323 91 11095881557916816159
13693222 15 10087644792920232423
14115302 16 18410017623741185212
144361 1 18261398874629373785
14648413 74 18197495344912529593
14817 1 13010013967795304456
14911166 2 18412260610635432919
15219456 202 17988072413247283920
15775835 57 17675926503713398751
16752209 62 18266729195986271005
16945 1 18041288707196101238
1813 80 16736051732609205282
18186145 218 16515406304543975350
19765921 60 17531536493676242088
20233049 118 18408597041849274069
20645476 183 17822007610269767443
22112679 90 17752193999220597712
22802520 49 18122917691629997195
231179 274 17095517379442843791
2334 1 18121776403182094675
23402539 116 18411695466128030630
23419403 2 16038497602646013579
23493267 7 17822014194501845387
23559900 14 18343022195066620316
25 1 16877666768439247166
2748010 2 18121773096094245487
296302 2 16774077397125129058
353137 74 18264496083121194228
474 4 16371861818536927764
528886 8 18407760326438101510
633830 44 16805611390477863334
7364860 26 18056194906429810848
74978 22 18272369832254144361
81228 2 17629786503429379928
9981440 41 17249503132963801428

> <PUBCHEM_SHAPE_MULTIPOLES>
339
5.55
2.07
1.34
2.26
0.29
-0.69
-0.88
1.93
0.08
-0.13
-0.92
0.31
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.438

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$