40929196
  -OEChem-05102420493D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4076    1.8346    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.4843   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -2.6531   -0.4856 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.5853    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -0.4142   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.0968   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.0521   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    0.6501    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.2056    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717    0.8346   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -0.5908    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.6437    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    1.1825   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -0.2428    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.7865   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.1285    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -1.2223   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.8525    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5841    1.0145    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.6437    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.7454   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    0.4240    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    1.2545   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.2677    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7237    1.8708   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.6673    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    2.1871    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753    0.3177   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571    0.9922    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467    2.0299   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.6507    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    0.8230   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    0.2205    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40929196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.37
16 -0.1
17 0.77
18 -0.05
19 0.14
2 -0.28
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.86
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.24
6 -0.66
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 6 donor
5 2 18 20 21 22 rings
6 5 6 8 9 15 17 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
027087AC00000001

> <PUBCHEM_MMFF94_ENERGY>
90.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113621213332173113
10411042 1 17547573682290256231
10670039 82 18265348235257226716
11089746 13 17632573863984279032
11646440 116 18060147565164649129
12011746 2 18343586239276957048
12107183 9 16158178068808710000
12236239 1 17749389295709108684
12403814 3 17749100110648800295
12507560 40 17968093071500299183
12592029 89 18260267438905442834
12788726 201 17917714539389636752
12969540 114 18342729707018458983
13140716 1 18196087970192539248
13533116 47 17774725256206576190
13583140 156 16733526282858402959
14341114 176 16588025710179249412
14341114 328 17167861967353547872
14790565 3 18341620269542446249
15099037 51 18413108389740077916
15183329 4 15698006219087136004
15196674 1 18410855451812982039
1601671 61 18335420166623322908
1813 80 12324239408417588666
18222031 100 10665228150769295324
19784866 170 18187085044166311947
19784866 9 18187362125670956570
204376 136 18412544301810415559
20645477 56 18409726278882168461
21033648 29 18340472422458359201
21150785 3 16702013185086287413
21236236 1 18270678796277204199
22182313 1 18262514771699880812
22224240 67 18410855473925661011
23198884 109 16056882429479402941
23402539 116 18202278130119642013
23559900 14 17968383329785766202
23569914 152 16691607122898357445
23569943 247 17201097897823124958
25147074 1 18340468028622562055
293599 30 18413107259962952583
335352 9 18412544323585549468
34934 24 18411132550138792922
350125 39 18196656417994204027
3545911 37 18410576184174713189
4072396 5 18409157797533038026
5104073 3 18115594717267776113
5385378 56 18339929203594933339
542803 24 17603303769426060188
5486654 2 18413392037943801597
59755656 215 18342463595725373998
59755656 520 18272929436460048423
6669772 16 18130511851293354390
7226269 152 18201998850351443144

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
13.64
1.82
0.95
0.18
1.11
0.05
-5.76
1.25
0.3
-0.26
-0.08
-0.1
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.616

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$