44554592
  -OEChem-04232409533D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.6179    0.0263   -0.2924 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -1.4639   -1.1833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -1.3801    0.9711 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -3.0896   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.8504   -0.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    1.0115   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.3129    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.9778    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.8109    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.6823   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.6231   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -2.0543    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -0.0931    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.3739   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.1817    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -0.8815   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    1.6816    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    1.7448   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.6487   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -0.5921   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    0.1833   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    1.4663   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -0.7996    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -1.3422    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.1663    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.6631   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.9051    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.8810   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    2.7023    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    2.1293   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    3.7161   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    0.0086   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    2.3030    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44554592

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
9
2
3
10
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 0.12
11 0.18
12 0.57
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 1.16
21 -0.15
22 -0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.55
6 -0.63
7 0.3
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 donor
1 6 acceptor
6 10 11 16 17 21 22 rings
6 9 13 14 15 18 19 rings
7 5 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02A7D96000000001

> <PUBCHEM_MMFF94_ENERGY>
71.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260545649374685694
10616163 171 18340487760118278167
11488393 25 17630062468021715606
11578080 2 16880462688922022879
11806522 49 18409167701395494828
11961588 58 17896626014723763670
12107183 9 17547574781758744504
121448 382 16950287316920801779
12236239 1 17846501426147719105
12403259 226 18336542699813992564
12403259 415 18272085015946410816
12403260 363 18408321060821530800
12553582 1 18340190978205250067
128620 24 18410856559697915901
13167823 11 18413107230156767884
13224815 77 18335138661423377929
13402501 40 18336270140867511931
14251751 93 18201996608019500270
14787075 74 18271243914909054248
15196674 1 18410293567127150372
17349148 13 17894634755383036560
173720 79 18114167671449629730
17492 89 18268148660728236270
18681886 176 18410289225326950368
19591789 44 18412543244884113144
200 152 18272651237978901280
20028762 73 18272365331287661622
20567600 347 17967814925213291058
20645477 70 18271810069240407510
21267235 1 18411427197595239751
21521721 280 18271532012461578808
21618674 54 18265049141743950753
21673915 165 18411419509651278812
21709351 56 18260546689031305844
221490 88 18338805489968849418
22393880 68 18265900146859282302
23402539 116 18408600383275704301
23557571 272 18272375239164770229
23559900 14 18052247397983181914
2871803 45 18409727348381733591
350125 39 18410857668116314104
3545911 37 18335703789310645333
4214541 1 18339924818285734684
4325135 7 18413951689425532900
474 4 17967259689078934252
474229 33 18409730690077461866
5104073 3 18339079285448921264
5486654 2 18339082686893947572
58051976 378 18411139142865885734
59755656 215 18409168792148396206
6138700 20 18192717731611257218
67856867 119 18190170201191091866
69090 78 18411419535996075930
7495541 125 17489582402851866880
77779 3 18340488868003809484
9709674 26 18337680715132370298

> <PUBCHEM_SHAPE_MULTIPOLES>
415.1
11.52
2.59
0.75
0.41
0.37
0.04
-0.55
-1.55
0.37
-0.01
0.23
0.16
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.852

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$