395410
  -OEChem-04242412143D

 47 51  0     0  0  0  0  0  0999 V2000
    4.1895    1.1567    2.4931 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    1.0147    1.1791 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -0.5801    1.2071 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.8873   -0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.2003    0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.7783   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -3.5024    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -0.1937    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.7099   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    2.0352    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.7011   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    1.5644    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -1.5197    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.5482   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    3.4129   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -3.0594   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    2.4693    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    1.9302   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    4.3013    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    3.8391    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -3.5706    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -3.8111   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    1.3006    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    2.7153   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -2.6140    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4535    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    2.8682   -1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    2.2373   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -4.8506    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -5.0910   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -5.6107   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.7780    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.7723   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.5114   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    3.8037   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    2.1120    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    5.3716    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    4.5483    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.7128    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -2.9892    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.4188   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    3.2127   -2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    3.4783   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3681   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -5.2553    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -5.6829   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -6.6071   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 25  3  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  1  0  0  0  0
 21 40  1  0  0  0  0
 22 30  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
395410

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
13
10
11
14
9
2
5
3
7
4
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.34
10 -0.15
11 -0.03
12 0.23
13 0.11
14 -0.15
15 -0.15
16 0.03
17 -0.15
18 0.1
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.49
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 1.16
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.33
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.6
7 -0.56
8 0.14
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 cation
1 6 donor
1 7 acceptor
3 4 5 8 cation
5 4 5 8 10 12 rings
6 10 12 15 17 19 20 rings
6 16 21 22 29 30 31 rings
6 18 23 24 26 27 28 rings
6 4 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006089200000001

> <PUBCHEM_MMFF94_ENERGY>
98.0267

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17750216041889414723
10940486 97 18263652908791911484
11049842 53 18191894304211480692
11513181 2 18272368672666567334
11582403 64 17489010592027817556
12107183 9 18261670360040227120
12422481 6 17899682471738191640
12553582 1 17762902469059353590
12741549 16 16546618927047901659
12788726 201 18047761686751920876
12839892 36 18409169922173207321
13004483 165 17977383060128841377
13140716 1 18410019814137686783
14955137 171 17257114571068228745
15230672 131 18337686239652472822
15297060 5 18272652312242965576
15420108 30 18269540663849633463
15439362 3 18121506752008491189
15927050 60 18340219488150675487
16110190 28 18189601775681557754
16728300 4 17969209196088548139
17818456 19 18264768938198931204
17980427 23 16548890518298395433
21133410 221 16174196751478700330
23366157 5 18045515118572392781
23559900 14 18122921836310322573
249999 5 18124038927508480345
3380486 145 16031850591169321953
3493558 16 16692720949514376561
4017518 198 18342735179514202206
463206 1 17397544685425182338
5171179 24 17400350153536250245
5265222 85 18337971025595385100
5385378 56 18125448514231905409
79837 15 18409171012999747345
9896288 288 18410574028423384770
9981440 41 18410577275671530305

> <PUBCHEM_SHAPE_MULTIPOLES>
616.8
9.29
8.26
1.42
1.84
10.66
0.08
-12
3.97
-3.57
-1.65
-1.94
-0.42
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1392.07

> <PUBCHEM_SHAPE_VOLUME>
325.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$