54690402
  -OEChem-04252411193D

 38 40  0     0  0  0  0  0  0999 V2000
    0.6402    1.8914    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -2.7108   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.3687    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -1.5257   -0.3903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.2963   -0.3546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    1.3550   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.2906   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.8303    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -0.4494    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.7189    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.6592   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -0.1682   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    2.0467    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -2.6882   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -0.5680    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    1.0441   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    2.1522    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    0.4517   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.3391    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -0.1935    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    0.7256   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -1.0191    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.4687   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.0069   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.9398    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -2.9370   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -2.4686   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -3.5646   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479    1.1189   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    3.0973    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.8980   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    2.6094    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.0679    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    0.8660   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358   -0.6896    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.9441    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566   -2.0685    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    2.1987   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.05
11 0.62
12 -0.15
13 -0.15
14 0.3
15 0.62
16 -0.15
17 -0.15
18 0.43
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 0.14
23 0.16
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.45
33 0.15
34 0.15
38 0.15
4 -0.48
5 -0.55
6 -0.62
7 0.12
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 7 8 9 10 11 rings
6 6 18 19 20 21 23 rings
6 7 8 12 13 16 17 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>
18

> <PUBCHEM_CONFORMER_ID>
0342826200000002

> <PUBCHEM_MMFF94_ENERGY>
81.4097

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041838544947294768
10411042 1 17981612555419012094
10498660 4 17604419688150940197
10693767 8 17702951323473896974
11497681 19 18129657655966621415
11595378 159 16226316037095170221
12236239 1 16845578608072213099
12403259 415 18261396628720180583
12730499 353 18411142450133303786
12769317 202 18342167886726046672
12788726 201 16629974230852685051
12916748 109 17676207978811584385
13009979 54 17057816101080191434
13402501 40 18333729134824831021
13955234 65 18343580729414327722
15081414 286 18412550907217110556
15961568 22 17530688735867729580
17844677 252 18342182103299820413
200 152 17704073979946668065
20612939 158 18271525308007008262
20645477 56 18333730247431921939
20645477 70 18272939288983149814
21033648 29 18335972151662667193
21033650 10 16516817926812905852
21267235 1 18272098154398750230
21623969 137 18411707603410131915
21792961 116 18261971682614206494
221357 26 18341887451326886245
22289505 5 18340482275345067860
23402539 116 17821722862448446711
23402655 69 18272084981158923525
23557571 272 17894635850715657285
23559900 14 17822581499257140702
2916195 48 18186798101849383185
335352 9 18341896303855350542
3545911 37 18410578408973066784
4072396 5 18340192034925272498
4073 2 18187089464204774107
42630746 31 18272370867346699974
4325135 7 18341330093700134511
4340502 62 18409732880532018174
495365 180 18131058386144844872
5104073 3 18187083897948095401
5281201 14 18338518543082205357
542803 24 16773800307384004137
59755656 215 18410858746384766054
633830 44 18335972065931509151
8272917 22 18273218577837136310

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
13.76
2.37
1.02
10.74
0.8
-0.03
-3.64
-0.63
-2.57
-0.27
1.01
-0.04
2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.773

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$