469717
  -OEChem-04262411423D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.8529    2.5198    0.6883 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.5891   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    1.7444   -1.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -2.6182   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.6723    0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -0.8200   -0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.0315   -0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.2916    0.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9854   -0.0459   -0.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5889   -1.1562    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.4490    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.4614   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    0.6485    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -1.4344   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    1.2358    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.4352   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -2.3409   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.5075   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.5797    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.2124    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    1.9175    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.9634    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.1964    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    1.3576   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    0.5114   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.0032    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
469717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
6
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.15
10 -0.29
11 -0.29
12 0.28
13 -0.04
14 0.84
15 0.16
16 0.49
19 0.15
2 -0.56
20 0.15
23 0.15
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.57
5 -0.47
6 -0.66
7 -0.85
8 0.72
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00072AD500000001

> <PUBCHEM_MMFF94_ENERGY>
40.2857

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342457066731680925
11640471 11 18114186371188844044
11769659 78 10519993646828939406
12932764 1 17458336416788901694
13538477 17 18408876352173030090
13764800 53 18411142445843624507
13965767 371 17474101004186789824
14787075 74 17464832546207858555
15342168 16 17023761150465027252
15669948 3 18341887549630884735
15775835 57 18187649123954738060
16945 1 18272364291276990211
17357990 137 18264773147298315512
1813 80 17389095643452368914
18186145 218 17967526874409255254
19765921 60 17968940923724669200
20559304 39 18262794047848546922
20645476 183 18334855000466815823
20671657 1 18337957783947103054
21524375 3 18260554458953957476
22802520 49 17774457026518538374
22854114 111 17967530164448993576
23236772 104 18188492496311816922
23402539 116 18058146393550495406
23557571 272 17844802788405192874
23559900 14 18130785621161558070
2748010 2 17765147272487221615
353137 74 18335700610649380048
4340502 62 17022624187186426331
44154327 71 18411140199607376865
474 4 17677053563578247148
526903 126 18049729817019466968
537710 114 18412542107203388153
7364860 26 18127967503950466530
77492 1 18187634825760774162
9981440 41 17686339072899109688

> <PUBCHEM_SHAPE_MULTIPOLES>
289.45
5.79
2.18
1.1
0.68
0.12
-0.07
2.38
0.58
0.47
0.26
-0.87
0.01
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.176

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$