91461
  -OEChem-04252423443D

 31 32  0     1  0  0  0  0  0999 V2000
    3.1005   -1.4990    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.8015    0.3440 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2849   -0.2665   -0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2439   -0.5474   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0940   -1.5540   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.7543   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    2.0514    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.0733    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    1.8607    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.2929   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.1762    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.2053    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    0.0728   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.2313   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.9737    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.3146   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    1.0774   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.6059   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    2.8051    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    2.4582   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.4863   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.8256    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.6362    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    2.7989   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.2053   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -1.0130   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    0.0624    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.5127    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.1567    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.5674    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.9163    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
91461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.28
2 -0.81
3 0.27
31 0.4
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
6 2 3 4 6 7 9 rings
6 2 3 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001654500000001

> <PUBCHEM_MMFF94_ENERGY>
9.0018

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335984177486069635
11086676 242 18265631904302381201
12202030 40 16660938767286879731
12423570 1 9870653943790009734
12524768 44 18272102616305138631
12696612 119 18412263964683156908
12932764 1 18336555996610267237
14128692 85 18335422335634210534
14251711 518 18270400632297928247
15775835 57 18337967777961616965
16945 1 18192995048093780645
17990270 104 18201732772447041839
18185500 45 18410295813052109422
19021347 11 18193273233093881012
20559304 39 18411984680066089595
20653091 64 18335982051403340074
20871998 184 18055063272999980550
21501502 16 18412546548093810805
22344851 341 17983018044072664600
232386 152 18410859828379167782
23463225 33 18410577270806726871
23552423 10 18121503711265986853
241688 4 17334802793520546643
2748010 2 18412547587249218725
5084963 1 17489040283305156175
528862 383 18336261361495039425
53812654 25 18272364261169956087
57177213 63 18045790245107671453
63268167 104 18337111262708959785
66348 1 18196657504166989455
7364860 26 18272091642842980188

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.05
2.11
0.86
0.88
0.42
0.02
-1.12
-0.48
-0.66
-0.2
-0.16
-0.12
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.634

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$