53377050
  -OEChem-04262402533D

 30 32  0     0  0  0  0  0  0999 V2000
    3.8358    2.3787    1.6204 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.3406   -0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -2.6781    1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    0.8471    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    0.6487   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.6601    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.2998    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    1.1889   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.5247    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -0.9526    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.4612   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.1592    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    0.2037   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    0.9616   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -0.3459   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.6727    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.9367   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    0.0013    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -1.6080   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -1.1391   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -1.6181    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.8551    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388    2.4843   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -2.1754    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    1.5932   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.7324   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -1.3131   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    0.3471    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -2.4907   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.6608   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
13
14
5
9
18
17
2
6
15
3
12
4
11
16
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.14
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.4
23 0.15
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 -0.6
5 0.09
6 0.09
7 0.11
8 0.47
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 13 16 17 18 19 20 rings
6 5 6 11 12 14 15 rings
6 5 6 7 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
032E781A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.6904

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271231808456440112
10366900 7 18271534134818883788
11458722 379 18260833665876835899
12236239 1 16443063898302668344
12403259 226 18268426846255383180
12403259 415 18408599249647320917
12969540 114 18188752990905991647
13402501 40 18412825776944901102
13533116 47 17989209260809609632
13544592 145 18411421695974300618
13675066 3 18409731806663301419
14115302 16 17968387813477883246
14386348 63 18412830187665479934
14866123 147 17479466642536482816
15042514 8 18043539506963655579
15099037 51 18333453140421101215
15196674 1 18408887351552360293
15375358 24 18412542145509596402
15961568 22 17968938725256224644
16752209 62 17894627032878669233
17844677 252 17988929959134271705
18186145 218 18335416829296473445
19141452 34 18272937158832423311
200 152 17346598547563112722
20279233 1 18413114961187688318
20645477 56 18335982047055735713
20645477 70 17846785092074813222
21065201 7 18113897169476206090
21267235 1 18261401061495825099
21279426 13 18193276291089562119
2215653 11 18342738494331551518
23175994 123 17917715699278622169
23402539 116 18408880733250499983
23557571 272 18335423521055753424
23559900 14 18409450306439279740
3004659 81 18041846100269567190
351380 180 18341611503814401166
4214541 1 18412546470436441245
474 4 15194415677741054106
495365 180 17846206804808774808
5104073 3 18411982463857431176
5283173 99 18410571747579608597
59755656 215 18261109643743950119
633830 44 18270388413411435229
69090 78 18342737420563697807
9709674 26 18339080500797993098

> <PUBCHEM_SHAPE_MULTIPOLES>
406.81
11.21
2.35
1.08
0.23
0.46
0.16
0.18
-0.68
1.4
0.43
0.43
0.02
2.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.052

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$