70368057
  -OEChem-04242414463D

 43 45  0     0  0  0  0  0  0999 V2000
   -1.6577   -4.2032    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.1018   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    1.1100   -0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.4138   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.5763   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -0.1785   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    1.7424   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    2.0348   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.0933   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.9303    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.1625   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.4574   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    3.4504   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -2.8935    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.5088    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.2901    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.0348   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779    4.1810    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.2997    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -0.5550   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -0.7223    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -5.1335    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    5.2538    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    2.5485   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.8599    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.8325    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    1.6431   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -2.2780    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.8857   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    3.4640   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    3.9804   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -3.1994    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.6133    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    0.1576   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718    3.8130    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -0.4306    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -0.8845   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -1.1819    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -6.1268    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -5.1651   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -4.9386    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    5.6647    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    5.7373    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70368057

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.15
11 -0.15
12 -0.14
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.29
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 0.28
23 -0.3
24 0.15
25 0.4
28 0.15
29 0.15
3 -0.62
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.1
42 0.15
43 0.15
6 0.31
7 -0.15
8 0.17
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 23 hydrophobe
1 3 acceptor
6 12 16 17 19 20 21 rings
6 3 4 5 6 7 8 rings
6 5 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0431BB3900000001

> <PUBCHEM_MMFF94_ENERGY>
82.4491

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268968966076108856
10411042 1 18049161365123437535
107951 10 18126572219088186957
11036077 51 18266456516659204729
11049842 53 17903664911622896150
11056379 131 18410863152841967596
11796584 16 18268434521953142350
12107183 9 17902222322597972578
12293681 160 18194935532242080477
12390115 104 18055361240604187249
12523318 42 18339063948521334792
12788726 201 18261967339605626856
12969540 37 17254834698763124303
13140716 1 18266740375231747953
138480 1 16464454566255853655
14790565 3 17834964061838668256
14866123 147 18411421687695713043
14955137 171 18118134795276150443
15042514 8 18336549421158067035
15230672 131 18048324341281968974
15250474 111 18187072954672748298
15927050 60 17981888532694360061
17844677 252 18410858759549788200
17980427 26 17404009332591487181
21033650 10 18190485825895631086
21065201 7 18413103936470661778
23557571 272 18272661112657360868
23559900 14 18338509871844122636
249999 5 17474394569765534873
283562 15 18340481150527976781
3091708 16 9201967294563137745
4409770 3 18261382352681399143
508706 21 18341341015549209310
5385378 56 17618792353488353401
59755656 520 18194965136650006100
77188 2 18050569848292448565
79837 15 18266464208919329705
9709674 26 18413672405225378974
9981440 41 18120656825552151553

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
10.43
6.31
0.99
21.08
0.54
0.06
-2.07
0.28
-12.65
1.96
0.95
0.33
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.555

> <PUBCHEM_SHAPE_VOLUME>
250.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$