3245564
  -OEChem-05072419373D

 26 26  0     0  0  0  0  0  0999 V2000
    2.7447    0.1850   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    1.6419    0.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    0.4217   -0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.1176    0.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.0261    0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2146    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -0.9054   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.2549   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.5433    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.3489   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    0.8356   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.1575   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.5638    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.5839   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -1.9115    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -1.6272   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -2.3086   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    2.3917   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    1.0641   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154    1.7292    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    0.0526    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    2.0632   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    1.4043    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    1.3025   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -0.3331   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.3152   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  3  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3245564

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.44
11 0.37
12 0.28
13 0.71
15 0.49
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.52
4 -0.62
5 -0.56
6 0.17
7 -0.05
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003185FC00000001

> <PUBCHEM_MMFF94_ENERGY>
37.0451

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18408326600928312030
10922049 32 18336833082141139122
11471102 20 18411975832691662885
12346645 44 18408321090258333458
12644460 14 18262805051354338491
13214271 11 18041000669905014151
13380535 21 18410577262628515331
13380535 76 18335137587665918043
14897335 6 18410007715388919519
14911166 2 18272652359012857732
14943859 89 18341896320238692776
15775835 57 18411138043222278589
16945 1 18341036476481352897
18186145 218 18130793407836837656
187816 3 18202008741866684816
200 152 16559034899821535605
20645476 183 17968945326446033470
20645477 70 18200312113372417791
21501502 16 18269271253741616027
21524375 3 18260829319459382346
23366157 5 17897169022569639586
23402539 116 18341889740623173732
23402655 69 18271236128555560829
23493267 7 17895191159737539179
23559900 14 18124587588074364634
25 1 18409727356919037570
2748010 2 17978782734030388609
3071541 37 18335702702498984718
3312278 4 18412545431491913315
366044 4 18336265725688279306
449060 62 18412544280377354801
4990 188 17917435336656054716
53812653 166 18341608230738059385
6138700 20 18266465313670579574
633830 44 18201150052907220292
7364860 26 18268989795634051302
81228 2 17402317669432633274
81539 233 18259981548528440526

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
8.08
2.11
0.7
1.88
1.56
0
-3.74
2.07
0.52
-0.19
0.22
-0.09
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.515

> <PUBCHEM_SHAPE_VOLUME>
158.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$