70257207
  -OEChem-04232411413D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.0239    2.9416    0.7853 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.2919    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.2606    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.6071   -1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.2038    1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -3.2125   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    1.1974   -2.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858   -1.4088   -0.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.2000    0.9715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -0.5771   -0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8044    0.9443   -0.1549 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    1.5901    0.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4741    1.1338    0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8746   -0.9340   -0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2725    1.6638    2.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -2.4675    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    1.3567   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -0.9005   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.8807    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    1.6927   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -0.5046   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -0.9785   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    1.3670   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.3751    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.5087   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -2.0161   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.7060    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    1.2835    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    2.7580    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    1.5519    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -2.0835    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -3.7780    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -3.0949    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    2.6560   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9086    1.7642   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    0.9042   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -1.0632   -3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -0.7402   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.5712   -3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70257207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
37
28
20
33
29
14
22
5
18
27
6
17
13
8
19
11
24
31
12
25
21
3
35
26
34
4
15
30
10
32
16
9
23
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.3
11 0.28
12 0.34
13 0.28
14 0.56
15 0.28
16 0.57
17 0.66
18 0.66
19 0.06
2 -0.56
20 0.06
21 0.06
27 0.37
3 -0.43
30 0.4
4 -0.43
5 -0.68
6 -0.57
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04300A3700000001

> <PUBCHEM_MMFF94_ENERGY>
35.4516

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 16298374734754842702
10906281 52 18131062710955716840
11578080 2 18196115401874546772
12293681 25 18269263724490659191
12714826 92 18121813666044704526
12716301 132 18259989288112158403
13149001 5 18411703183815009341
13544592 271 18057580239615093344
14115302 16 18115591431238115642
14817 1 11199522155247767115
16945 1 18051160036954659542
18186145 218 18267291054843893589
18915476 22 17560801090639106206
19765921 60 17475538078563102024
20511035 2 17836611452263761720
20600515 1 18263063484006202712
20645476 183 17459196196253471171
20691752 17 18194396697728432505
21452121 99 17968645112473977011
22112679 90 16732974358038544670
22182313 1 18200600305698681626
23382010 3 18335992956151387709
23419403 2 18058469722993950974
23557571 272 18336271236025812124
23559900 14 18338802209347129878
2748010 2 18272092742117302578
298252 57 17169570531071249116
3250762 1 18267024045195437029
394222 165 16181046656767771552
59554788 248 17626657559698697496
633830 44 18199733762072733973
68419 9 16878219856852500707
81228 2 18115022051924367739
88987 49 18040994063707268726
9981440 41 17127291191006363057

> <PUBCHEM_SHAPE_MULTIPOLES>
378.83
5.78
3.18
2.5
0.09
1.81
0.58
-0.77
2.11
-3.14
-1.35
2.1
-0.29
3.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.986

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$