54713811
  -OEChem-04192419533D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.2447   -2.9232    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311   -1.2076    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    1.4589   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.2090   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.4324   -0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    0.3268   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.0550    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    2.6432   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    0.7426   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.5592    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.8050   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -0.7273   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.9239    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.0694   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.4329    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    3.2806    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.8231   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.1287   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    1.8591   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -2.9966    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -2.1261    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    3.1534    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    2.8637    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    4.3552    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -0.2007   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    1.4254   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -3.1163    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.4441   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.05
11 -0.15
12 0.09
13 -0.15
14 0.1
15 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.4
26 0.4
27 0.45
28 0.45
3 -0.57
4 -0.48
5 -0.9
6 0.12
7 0.03
8 0.3
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 acceptor
1 5 cation
1 5 donor
6 4 6 7 9 10 12 rings
6 6 7 11 13 14 15 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>
30

> <PUBCHEM_CONFORMER_ID>
0342DDD300000001

> <PUBCHEM_MMFF94_ENERGY>
51.9399

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18340487858459544328
10967382 1 18337954596606661254
11132069 177 18411695465885164400
12382932 28 18410856533901654000
13027679 85 18340208608349869257
13132413 78 18410859892561233573
13140716 1 18265617576539518483
15196674 1 18409166575955859694
15442244 35 17976818680078281442
15490181 8 17691683385681169174
16945 1 18266175222081585347
19868273 325 18410574019611422894
20510252 161 18341332193342958792
20588541 1 18411140263815511046
21029758 11 18341607161644727837
21501502 16 18337669703020807162
22802520 49 17985563160177683438
2334 1 18410011026898414495
23402539 116 18342728637476955447
23419403 2 17469560420685067388
23463225 33 18334576832551327254
23557571 272 18342751727769316764
23559900 14 18341894074809378700
2748010 2 18410012096345271335
3312278 4 18409450258677596748
353137 74 18191583056062472312
7364860 26 17909269426783825201
81228 2 18337686225817854944

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
4.71
3.23
0.67
2.04
1.28
0.05
-0.66
-0.29
-1.13
0.6
0
0.22
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.039

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$