21380705
  -OEChem-04242400493D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.3673    0.5060    1.3020 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    0.9230    0.6011 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -2.6618   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -0.8820    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    3.4442   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.0635    0.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    2.1120   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.2936    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.0098    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    1.2850   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -2.2961    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.9616    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.3891   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.4473   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.4692   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.5598   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -3.6058   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -1.3279   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -0.8568    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.7421    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -1.0818    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -3.1894    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -1.8814   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    2.8454   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    2.3690   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.7591   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -3.8521   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -4.5228   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -3.1813   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -2.1827   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.2480    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21380705

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.03
11 0.28
12 0.5
13 0.62
14 -0.11
15 -0.01
16 -0.15
17 0.28
18 -0.15
19 -0.11
2 -0.38
24 0.37
25 0.15
26 0.15
3 -0.56
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.3
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 15 16 18 19 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01463E6100000001

> <PUBCHEM_MMFF94_ENERGY>
52.4468

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18196090160773968679
10967382 1 18261951967801818304
116883 192 18050275982066245661
12363563 72 18041273258209618907
12403259 327 16271914996629340859
12553582 1 18408606950481023431
13140716 1 17974290129298100897
13294875 104 13725938011910934160
13533116 47 17845930741786541707
13583140 156 16414329209708813627
14863182 85 18336273422143157894
16945 1 18115022029874693641
1813 80 18265066734067281643
200 152 18338789143708163329
20645477 70 18262506109320621639
20871998 22 18335422322538416097
21197605 99 17613169881011286555
2255824 54 18191874641482245461
22802520 49 18122902023636611624
23184049 29 17973433317892958818
2334 1 18261386707087569329
23557571 272 18117554024970135036
23559900 14 16971662622267670362
2748010 2 18190166902207841229
3060560 45 18340204210656448534
6287921 2 18202287982964977783
7097593 13 18270974466183780961
7364860 26 18410858797338973305
81228 2 17831567687542295721

> <PUBCHEM_SHAPE_MULTIPOLES>
371.14
6.98
3.5
1.22
3.79
1.24
0
1.69
1.68
-3.02
-1.92
0.15
0.35
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.171

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$