53867827
  -OEChem-07212422523D

 36 37  0     0  0  0  0  0  0999 V2000
    4.0844   -3.2673    1.0035 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -2.0747   -0.0569 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -3.2183   -1.1647 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.5312    0.0490 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    3.2940   -1.0147 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    3.2438    1.1535 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.6812    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.5163   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -1.2474   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.1465    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.3284   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    0.0422   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.4328   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    0.9611    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -2.4283   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.5254    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.4662    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    0.1531    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -0.1418    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    0.6385    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -1.1608    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    1.0015   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7222   -1.6266    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791    0.5361   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7581   -0.7780   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.1867   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -2.4400   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.8586    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -1.4902   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -1.2236   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    1.7205    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -1.8513    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    2.0285   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -2.6482    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2859    1.1966   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820   -1.1401   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  3  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53867827

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 -0.14
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 1.16
16 1.16
17 0.62
18 0.03
19 -0.14
2 -0.34
20 -0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.55
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 donor
6 18 21 22 23 24 25 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0335F53300000001

> <PUBCHEM_MMFF94_ENERGY>
57.3554

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338234847444677500
10411042 1 18194965133262269918
10595046 47 18341332279891170409
10673678 19 17972892632935021044
10835480 77 18408316701683179893
12107183 9 17982178825075763289
12236239 1 18273215301293930385
12616971 3 17917419926645556941
12730499 353 18339929328227904688
12788726 201 17275116024382874297
13073987 5 18413111676075985145
13533116 47 18413671322587392233
1361 4 18339079427959015751
13955234 65 18341889731911926520
14170010 4 18412542111772350344
14461889 52 18190458453546834315
14565420 104 18056750156066417048
14933364 13 18408605873109104205
15183329 4 18187363178434193083
15475509 35 16951107496976884490
15483637 11 18122626321255306703
16991971 28 18199479783756363934
16993427 108 17534603934109081058
17492 89 18269275672898999106
17844677 252 18410580552863620805
18335252 98 18263931093744194299
19427546 62 18190744330854434088
20028762 73 18272087150150044111
20157964 124 18410575114786086753
20645477 70 18410012121988493890
21033650 10 16516246211469705741
21049683 271 18335426738767116668
21130935 74 18411704309988185931
21267235 1 18341616971038925518
21315763 129 18338516331580404965
21344244 78 18130775721335567160
220451 1 17917433176941508959
22061861 79 18333728005870554375
2303208 19 17968106317764983259
23081809 10 17846498137162814177
23559900 14 18187366523759723979
239999 70 18410293592559831338
255183 451 18199477575921166614
3004659 81 18260266326556489547
34797466 226 17095529530327466781
4073 2 18114466776935190347
465052 167 18271527507025535047
5104073 3 18343867689132782585
59755656 215 18336270119561447876
6025842 7 18412266159822804558
9971528 1 17966972733845241077

> <PUBCHEM_SHAPE_MULTIPOLES>
460
19.36
3.33
0.75
33.34
0.2
0
-4.47
0.46
-7.94
-0.03
-0.28
-0.01
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.843

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
