9485713
  -OEChem-04172423393D

 46 48  0     0  0  0  0  0  0999 V2000
    2.3437   -0.8849    0.0824 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    0.3053   -2.1823 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    1.5997    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    0.1917    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3576   -0.3136    0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.6088    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.0627    0.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8193   -0.5842   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    3.0389    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -0.4286    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.0349    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.7562    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -1.2588    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -0.8771    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    3.7839   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.8952    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.5091   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.0080    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -0.1614    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -0.5347    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.1486   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -0.3624   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -0.7029    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -1.4240   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -1.7644    1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -2.1249   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625   -0.0698   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9869   -0.3295   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    3.4193    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    3.2114    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -2.3237   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    3.4321   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    3.6405   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    4.8564   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -1.1841    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.4898   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709   -0.5463    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.1622   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621   -0.4274    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.7047   -2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -2.3099    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -2.9514   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    0.8026   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297   -0.9669   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8056   -0.7759   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4861   -0.5900   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9485713

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.24
10 0.12
11 0.62
12 0.65
13 -0.18
14 0.03
16 -0.15
17 -0.15
18 0.18
19 0.08
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.34
28 0.57
3 -0.57
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
45 0.37
46 0.37
5 -0.57
6 -0.42
7 -0.63
8 -0.8
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 1 6 10 11 12 rings
6 14 16 17 19 20 21 rings
6 18 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0090BD9100000001

> <PUBCHEM_MMFF94_ENERGY>
77.4023

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11887947757488044146
10050765 1 18194400228528886851
11135609 127 17313673775845485732
11181472 205 14852430040752575575
11638347 137 14333413329008027646
12107698 1 18411697678099647165
12166972 35 17989205958175224129
12236239 1 17418374718643933595
13782708 43 18042696172533171987
13914758 101 17989210318004443953
14068700 675 18202565055510546192
14170010 4 18343862229564340113
14251764 18 18260830371995479835
146900 427 10953455245724274764
15183329 4 18342744004737733619
15419008 47 17821721728904681173
15849732 13 17561079202972909415
1813 80 18343592832864159196
18222031 100 18272376369489833120
18335252 114 18411128161162284069
20567600 234 13901903415028953058
21267235 1 18412826854934310602
21521721 280 8574422128226607454
21781051 124 18040725791761317595
21792934 111 18411407407214531200
21792961 116 17968097469758001826
221357 26 18335699433765290925
22224240 67 9295283941607866453
23559900 14 18335982081310232769
23569943 247 17557723368858215086
23576562 1 18191876827503938207
249057 25 17632306700503334697
249057 3 18342453764318750191
3103668 31 18189611640468225469
335352 9 18412263947809359974
34797466 226 12247680491633271474
4325135 7 9655575227459563530
4625314 4 18337667621006069855
5283156 175 16774080666059705307
54076057 255 15647057087960507276
58902169 19 18201711899744838253
59682541 35 10375859797774232511
59755656 215 18260829272004180835
59755656 520 18187076287583239387
9663363 56 18411132525107337666

> <PUBCHEM_SHAPE_MULTIPOLES>
540.25
22.33
2.33
1.33
31.83
2.86
0.23
-10.72
4.48
-4.04
-0.03
-0.39
-0.21
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.013

> <PUBCHEM_SHAPE_VOLUME>
303.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$