56771691
  -OEChem-04192418123D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.6015   -0.8320    1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    3.0372   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    1.1207    0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    1.4266   -0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.5962    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.9084    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777   -0.6033    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.1322    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.1926   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    1.9378   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.3742   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.9990   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1766    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.3576   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.4648    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.0603   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.8362    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.2357   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -2.2639    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221   -1.4653   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.4849   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.4250    2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    2.6782    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.9796   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.5696   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.0958    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    0.4355   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -1.0338    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -0.4857   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -1.0817   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -2.4752    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    0.3777   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -3.2211    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6345   -1.8009   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.4948   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -2.9541   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -3.0986   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  9 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56771691

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.69
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.42
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.55
5 0.44
6 -0.14
7 0.09
8 0.54
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 4 donor
6 3 4 7 8 9 10 rings
6 6 11 12 13 14 15 rings
6 7 9 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0362446B00000001

> <PUBCHEM_MMFF94_ENERGY>
50.5297

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 11095892583372425196
10465860 71 18040991903750409421
10498660 4 12829489255255919510
10730089 88 18408042896768661711
10764073 3 16750769696157485817
10968037 57 18272094893885647743
11796584 16 18408877434473276506
12251169 10 12103566411157740073
12363563 72 18272939340306219528
12553582 1 18186804690186674129
12596602 18 14692281897931158647
12633257 1 15626224645348842350
12670546 177 17676483964630128406
12892183 10 12607415398530686589
13103583 49 16486988300884262675
13544653 18 17917711335333210936
13583140 156 15267343998497743777
13994607 96 12685105769120845263
14251764 30 18043549385151033763
14790565 3 17903906765690759629
15163728 17 15503204575942598335
15475509 35 16555363798723582455
15475509 8 18410008815665562109
16752209 62 18114170921927638849
17870717 6 18334581213317918023
193927 3 18342461468898988498
19862831 5 17312820498075132704
20374829 77 18409158935409331307
20645477 70 18270111460650015947
20871999 31 18040716973897669413
21307412 95 18411416241883586087
22393880 68 18113897126953716558
23227448 37 7781217938368229527
23379529 103 18338242681528127670
23403322 49 18343023267975241390
23557571 272 18337094757166005152
23559900 14 18262230122911597660
27216 239 8141785171853022332
2838139 119 14273728577629407310
3286 77 17561366205440628688
4259306 186 18272933825610604638
44062 13 18268151950815064414
463206 1 18271804648433355182
474 4 12251897109603172590
495365 180 11819538334278132120
56616090 284 18186241748775746747
59755656 520 17840308822448386009
7808743 9 8357959066717010678
9709674 26 18334018319573292954

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
10.4
2.44
1.51
4.26
0.1
0.27
-8.36
-3.79
-0.44
-0.59
0.43
-0.05
1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.782

> <PUBCHEM_SHAPE_VOLUME>
221.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$