53968399
  -OEChem-04172420503D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8220    0.0021    1.5059 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    0.0002    0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.0015   -1.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -0.0007   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -0.0012   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.2083   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.2077   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2076    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    1.2084    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.0008    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    0.0001    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -0.8896   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.8856   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -2.1564   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    2.1553   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -2.1478    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.1492    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    0.0014    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.0026   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -0.0016   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53968399

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
2
20
6
10
15
14
18
17
16
7
9
5
12
13
8
11
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.38
10 -0.15
11 0.59
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.43
20 0.37
3 -0.8
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
03377E0F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0203

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342740740821077437
11132069 177 18344144799979335185
12932764 1 17632294571093482894
13024252 1 14634868639671645821
14144814 61 18187083957650245428
15669948 3 18336269049555357030
18186145 218 15267064757130918844
190213 19 17894629249266371234
19422 9 17603307046422660754
20279233 1 17775281664544692182
20645464 45 17917988382209097819
20645477 70 15357965768418547050
20715346 28 17704354381334392420
20871998 184 18200882884714596535
22485316 2 15574714711498919841
23402539 116 18342446055173681271
3248919 1 18335134289357621742
369184 2 17203328905630693511
77492 1 17676213480479866484
90316 7 18114457864387804213

> <PUBCHEM_SHAPE_MULTIPOLES>
219.37
6.97
1.16
1.08
4.82
0
0.1
0
1.99
-1.11
0.04
1.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.88

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$