447912
  -OEChem-04162402493D

 43 44  0     1  0  0  0  0  0999 V2000
    3.1168   -0.4506    1.1166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -1.5274    1.6392 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.7877   -0.5271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.0682    0.4809 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.5136   -2.0543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    2.4268   -1.0233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    1.0117   -0.9050 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    3.2006   -1.6109 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    3.6023    0.0091 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    2.3953    0.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    1.1687    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.6208    2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.2798    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.8358    0.3269 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4497    0.4579    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.5565    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.7406    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.4186   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.3146    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -0.1093   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.4065    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.0173   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -0.9942    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.1104   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.8845    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.6634   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -2.2660   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -2.5882    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -3.3940   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -3.7161   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -4.1191   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.6808   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.6923   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.8497    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.6966   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    2.0003    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.5177   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    1.0725    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.7141   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -2.2917    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -3.7072   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -4.2800    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -4.9970   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 28 40  1  0  0  0  0
 29 31  2  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447912

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
16
30
27
7
24
19
18
34
26
22
10
33
21
15
11
12
31
2
17
3
4
14
8
20
9
6
25
29
23
5
13
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.45
10 -0.34
11 -0.68
12 -0.65
13 -0.65
14 -0.69
15 0.42
16 -0.14
17 0.2
18 0.36
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 1.02
24 1.02
25 -0.01
26 1.02
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
6 16 17 19 20 21 22 rings
6 25 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006D5A800000001

> <PUBCHEM_MMFF94_ENERGY>
73.8335

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18270675347914441997
11315621 136 18412833473131241462
11421498 54 17988934357502205592
12156800 1 17324681110540876910
12553582 1 17906462025716701554
12788726 201 17131005169966171057
13150687 139 18193285302775273436
13224815 77 17989202621011702891
13533116 47 17702653355600845675
13583140 156 17917413320806721513
13911987 19 18122923176182519029
14251757 17 18118962495345019091
14659021 117 17112413312872451098
14863182 85 18201995521983767178
14955137 171 18410568458509703832
15664445 248 18191303767798926946
17138139 8 17484490658755897863
17818456 19 17199391378298288081
1813 80 18052821347595735558
18681886 176 18339916108930413280
20645477 70 18408040701797579008
20775438 99 17399479392214566028
21033650 10 16374399220980850846
23559900 14 18268708324867613211
238 59 18337971025363230650
239999 70 18335138670282526346
25222932 49 16484401197579573757
38695281 34 18339358673641217980
394222 165 18115298016463345432
4280585 95 17977946779093080922
46194498 28 18261390014507650301
57724786 102 18339369548366971257
59755656 520 18121781901173335404
6287921 2 18272093773200071646
6443956 14 18193558870379088020
6669772 16 18200326536542082382
9709674 26 18337670798390441947

> <PUBCHEM_SHAPE_MULTIPOLES>
553.76
10.1
4.38
1.6
9.57
1.47
0.17
-2.04
-1.27
-6.31
-1.64
-0.09
-0.04
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1183.014

> <PUBCHEM_SHAPE_VOLUME>
311.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$