44143989
  -OEChem-04192420013D

 30 31  0     0  0  0  0  0  0999 V2000
    5.1491   -0.1734   -0.0857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    2.5414    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -0.5955    1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.0590   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -1.1443    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.1652    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -2.3331    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -0.9683   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    0.1596    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    1.4379    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.3506    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    0.0864    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.5992   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.4958    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    0.5152   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.0861   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.9287   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.4533    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.0207    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    0.3179    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -2.3060   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -3.2284   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -2.4483    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -0.9274   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.8440   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.0807   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.2880    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0624   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.9119    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.9071   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143989

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 0.49
11 -0.14
12 0.03
13 -0.15
14 0.16
15 -0.15
16 0.5
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
5 0.14
6 0.06
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
6 3 12 13 14 15 16 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02A1957500000001

> <PUBCHEM_MMFF94_ENERGY>
41.5011

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410014346734619738
10680689 15 17917711314121995014
11315181 36 18259982695943786232
11578080 2 17752732905720989908
11615757 297 17530965812733929406
12236239 1 18040437680864409584
12346177 29 18201430359599773637
12500047 106 18200589190107171656
12553582 1 18196089069868132203
12932764 1 17632574959132373862
13024252 1 11241969291923681595
13296908 3 17131834274272807110
13538477 17 18334012787507820033
13583140 156 17417226772696652906
14144814 61 18040714757926406496
14289901 80 17703503372309066394
15279307 12 18188491272383508787
15653759 3 17561083613793500434
15669948 3 18411980252181368409
16752209 62 18340755001541890191
16945 1 18413390930274606489
1741750 31 18057329388087544937
18186145 218 17167865266299673242
19026448 4 17917993867525828616
19422 9 18259707804556042762
19862831 5 17822284716895187110
200 152 17895191146884428123
20279233 1 16917351419924255484
20281475 54 18259696788128575994
20645477 56 18272093742966424249
20645477 70 15141226712267999842
21061003 4 16630245904476681515
21524375 3 17982447093149279457
22094290 60 18341896324291099507
22646028 28 18260829327806957682
2306618 200 17822282488239645029
23402539 116 18409728452800316940
23402655 69 17385715881461041534
23557571 272 18131355193696041360
23559900 14 18058452011408762894
23598291 2 18041292035917211988
2748010 2 18053649554940152953
465052 167 17979929520849560151
474 4 17387423556569724060
57096353 35 18042132110029655158
573450 72 18335413543983868578
6049 1 17560797766371420712
633830 44 17459209433785483950
7615 1 18113897169502800452
77492 1 18040436585721569616
9709674 26 18412554206042092438

> <PUBCHEM_SHAPE_MULTIPOLES>
311.15
7.76
1.82
1.11
6.5
0.42
-0.33
-1.21
-0.25
-2.67
0.2
0.08
-0.17
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.926

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$