33534
  -OEChem-05062400523D

 49 50  0     1  0  0  0  0  0999 V2000
   -5.1669   -1.0563    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    1.8373   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    1.0945    2.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    2.3107   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -1.8794   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -0.6009   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2819   -1.6524   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    0.7749   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -2.9328   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.5384   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -2.7488    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    2.1065    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.0256    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.7919    0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6721   -1.9009    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.1225    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    3.9086   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    0.2811    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    1.1050    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -1.8336   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    0.9496   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.1676   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.2221   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.5023    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -1.2429   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494   -1.9428   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201    1.3887   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.6444   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -3.6404   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -3.4125    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.9037   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    2.3692   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -3.7400    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.2063    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    2.8274    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    1.2986    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -1.0240   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -2.5621   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.2336    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.9015    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.4252    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    4.4228   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    3.5174   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    4.6443   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.8420    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.9209    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.7369   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    2.5792   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.2619   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 48  1  0  0  0  0
  5 22  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33534

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
24
16
20
6
8
22
29
15
27
28
9
34
19
17
26
35
23
31
14
5
11
3
32
25
13
7
30
2
33
12
21
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
14 0.28
15 0.14
16 -0.14
18 0.09
19 0.63
2 -0.43
20 -0.15
21 0.08
22 0.08
23 -0.15
3 -0.57
4 -0.53
45 0.4
46 0.15
47 0.15
48 0.45
49 0.45
5 -0.53
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 donor
1 5 donor
6 16 18 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
25

> <PUBCHEM_CONFORMER_ID>
000082FE00000001

> <PUBCHEM_MMFF94_ENERGY>
51.8694

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18341050705555225163
10498660 4 18262223483107968311
10616163 171 18266457599212470285
10759866 29 17823695265744098779
11578080 2 17417799682505135042
116883 192 18413394224404032118
12035759 4 18262518091947178506
12054548 360 18410287038666006235
12553582 1 18337659910806348785
12788726 201 18337110055981567922
13402501 40 18412262839882026831
138480 1 15744722995183361869
14117953 113 16967438302117413525
14251740 79 18339931394102139486
14251745 187 18267015248891230075
14251751 93 18194399996278484044
14251757 17 18269560450848544166
14251757 5 18409454665219623342
14289585 56 17025166107492853486
14363568 33 17687485858603573859
14790565 3 18195813968812929417
14931854 50 18336257973072084599
15081414 286 18266746968159729497
15210252 30 18041840747885475740
17093844 170 18267574900362924912
17357779 13 18342730866559590063
19591789 44 18409729552021943683
19930381 70 17040632267499017071
20775438 99 16977258522035201711
21141583 151 18412261752780209329
21634736 98 18410290298567289492
221357 26 18339640148296545639
22393880 68 18120088390898813868
22907989 373 17825988928951905076
23379529 103 18201164277955131502
23419403 2 17346018035973929986
23559900 14 18342452652059130128
23566358 2 18411698811791334180
2818148 4 17684118007549511043
2871803 45 18337382756261062317
3052486 1 18190160331145151794
6287921 2 17689436405353721859

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
8.33
4.12
1.13
0.57
1.66
0.26
-3.66
-3
-1.85
-0.26
0.12
0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.861

> <PUBCHEM_SHAPE_VOLUME>
254.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$