54696644
  -OEChem-04192422263D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4453   -2.4277    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    2.2887   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -0.7691   -0.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.3073   -0.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.6822    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.5363    0.8142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.1297   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.0514    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.1013    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.2802   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.1598    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.5876   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.0558    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    0.1714   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.2622    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    3.1315    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.7396   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -0.9876   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.2054    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.3550   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    3.3204   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601    2.4855   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    1.0877   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -3.2344    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    3.2995    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983    2.4702    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    4.0928    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    1.4786    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -1.3961   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.9363   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -3.1111    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    1.0134    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -2.3774    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.62
11 0.05
12 0.3
13 0.1
14 -0.15
15 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.62
23 0.15
24 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.45
4 -0.48
5 -0.52
6 -0.41
7 0.12
8 0.01
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
5 5 6 13 17 20 rings
6 4 7 8 9 10 11 rings
6 7 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03429AC400000002

> <PUBCHEM_MMFF94_ENERGY>
70.3591

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18193835938635684202
10967382 1 18409169939374012956
11471102 20 18335421274692918534
11680986 33 18263369259648787610
11806522 49 18410011013733911814
12011746 2 18408609154184413854
12236239 1 18060137639906385191
12403259 226 18335414621699062188
12553582 1 18338232670243807526
13140716 1 18264204901882300882
13533116 47 18342738572237067913
138480 1 18410293610151079140
13862211 1 18335980870593944866
14178342 30 17978504566120791984
14251717 144 18409448089592544287
14347332 77 17979361855206586638
14787075 74 18261681389747831706
14790565 3 18336846237869229220
15042514 8 17761208809168092298
15196674 1 18337110055659528420
15442244 35 18340491066852861873
15536298 74 18343301508746612984
15848700 24 18410573942671465142
15848702 151 18130229250649647935
16945 1 18408604773206845926
17357779 13 18041549261519138549
1813 80 18199197200091989278
18186145 218 18408321116181092213
18222031 100 18341887450931117326
200 152 18343015580484792015
20612939 158 18335984246147686717
20645477 70 18261668263879304391
20671657 1 18340491170079640084
21029758 11 18410855421927266696
21033648 29 17530953697084926941
21267235 1 18411146800676965119
21452121 103 18339911714519837016
221490 88 18190748715979691851
22182313 1 18042383825020268628
2255824 54 18411142480345657588
2334 1 17904487655499958198
23402539 116 18268423547430524966
23419403 2 14643796617869763370
23558518 356 17682396197825426514
23559900 14 18340202003001073264
2748010 2 17975707391623357742
2871803 45 18187926123311873006
29717793 49 17988922276144037645
3091708 16 9358152912915113840
3286 77 18408039597991042636
335352 9 18409731724911359974
33824 294 18337105778125523512
34934 24 18337387240613081598
42630746 31 18341325707979316780
474 4 18266455601773375656
5104073 3 18340211877484276387
58807428 26 18121760980281985800
602551 16 15554152779261255711
7364860 26 18341049709402458656
7471813 234 18059845160727973289
77492 1 17988647406621299281
84936 182 18058168521417709816
9981440 41 17620181474728685576

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
8.3
2.9
0.78
7.48
1.43
-0.04
-2.27
0.41
-3.24
-0.25
0.27
0.13
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.258

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$