5353574
  -OEChem-04252405393D

 20 20  0     1  0  0  0  0  0999 V2000
    0.8945   -2.0142    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.4247   -0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -0.1323   -1.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    0.6465    0.3731 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5548   -0.1705   -0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.2604    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.2034    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0987   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    1.9357    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.6350   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.6666    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -0.8139   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    2.1698   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    2.6995    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    1.8965    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    2.2529    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -2.7323    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.1636   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.2204    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.0825   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
4
3
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.54
11 -0.14
12 -0.14
13 0.15
17 0.15
18 0.15
19 0.36
2 -0.57
20 0.4
3 -0.3
4 -0.48
5 -0.45
6 0.11
7 0.54
8 -0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051B06600000001

> <PUBCHEM_MMFF94_ENERGY>
31.4921

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336262431369294287
12524768 44 17763183943967232491
12716758 59 18410294747910821475
12897270 3 18410006650305465517
13380535 21 18263375711122273683
13839132 238 18267860756185132644
15219456 202 18129944614898689104
15775835 57 18334296431152858300
16945 1 18342176622509886267
19973954 147 18268708483818508313
20201158 50 18131638884996877886
20645464 45 18270955872763895824
20653085 51 18201446886792197145
20871998 184 17334212823906734738
21040471 1 18334851714763664659
22802520 49 18342469165517208822
23211744 41 17984691483590095056
23552423 10 18261954149476295507
23559900 14 18341619184049305006
241688 4 17761767769070502691
2748010 2 18338794649349769665
5084963 1 18269846465520718833
5255222 1 18335694984284478805
53812653 166 18411413986318210905

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
3.89
1.97
0.89
0.02
0.13
-0.24
-1.05
-0.71
0.16
0.37
-0.59
0
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.397

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$