5338190
  -OEChem-04172420203D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1452    2.3211   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -2.3242   -0.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.0065   -1.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.0020   -0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.0036   -0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.6973    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.6966    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.1567   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.1589   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.4274    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -1.4246    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    0.7080    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.7026    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    0.0002    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.0007    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.0028   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.0049    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.0022   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0058    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    0.0019    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    2.5109    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -2.5082    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -0.0062   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463    1.2416    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479   -1.2343    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    0.0029    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.0077    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -0.0051   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    0.0090    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033    0.0023    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5338190

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
3
4
5
2
7
9
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.05
15 0.01
16 0.54
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.1
5 -0.52
6 0.09
7 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 15 16 17 18 19 20 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051744E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.4606

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17748828522623520608
11045515 52 15791727516412361149
12107183 9 16957016112997238072
12236239 1 17676207974289627348
12390115 104 18057895636818806633
12596602 18 17821731662768039984
12616971 3 17240489104172236085
13533116 47 17385718072231940432
13862211 1 18337389452674421167
14341114 328 17821449049471976291
14386348 63 17775289365420988950
14573314 32 17704078364971126889
15042514 8 18267868470542930455
15375358 24 17560799939972940670
17804303 29 18341614854126301409
1813 80 16877945984442930942
19489759 90 18413387635945013267
200 152 16153422844121171549
20279233 1 17632300085889506582
20645477 56 17775279478068695797
20645477 70 14779536860711114400
21033648 29 17131538466869132121
21267235 1 18335428997360699267
22646028 1 17603301548991076808
2297311 6 18341902878717180820
23175994 123 17132398332301619121
23366157 5 17754177797249264733
23402539 116 18342733035765819311
23557571 272 18200883889610317108
23559900 14 18200325329239813502
2838139 119 14907629926718641633
474 4 16951983970948119924
5104073 3 18336270153557215905
542803 24 17894632556559929196
59755656 215 18271249322616245854
602551 16 18341328989524481946

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
13
1.47
1.16
4.55
0
-0.01
-0.01
-2.21
-1.99
0.09
1.87
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.755

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$