40467853
  -OEChem-04242408293D

 33 36  0     1  0  0  0  0  0999 V2000
    4.5655    0.2844   -0.3795 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6031   -0.0970    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.3609   -1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    1.3683    0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -0.5959   -1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.7868    0.4157 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2946    1.0522   -1.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -1.0950    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -1.7135    0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3117    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    1.9420   -0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    0.3304   -0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.8001   -0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7436    0.3868    0.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9407   -1.3627   -0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0650   -1.2166    0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8666    0.9358    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.0567    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -2.1306    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.3484   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.6504   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    2.1888   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -1.5507    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.1950    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.3998   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -2.0972    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.7924    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    0.1917    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    0.2924   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -3.1614    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    3.2333   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0313   -0.6326   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    1.0742   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40467853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.44
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.55
5 -0.68
6 -0.95
7 -0.95
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 12 cation
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02697D8D00000001

> <PUBCHEM_MMFF94_ENERGY>
58.2961

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130785655346826673
10498660 4 18336539418047612677
10646746 165 18410290307183558880
10759866 29 18261109639021409874
12011746 2 18342172267698138173
12107183 9 17683512941003951546
12173636 292 18337102376827748063
12236239 1 17313103059831537091
12390115 104 18200320897261331873
12403259 415 18059295473828384000
12596602 18 16732990854918524281
12670546 177 17417805166956565599
12670546 56 18114453522744963114
12730499 353 18202006516952514027
13583140 156 18202279230122165730
13911987 19 17131559452580466964
14251752 14 18411142420869996404
14739800 52 18116421739070234232
15183329 4 18334584499859235094
18186145 218 17775009015746926026
19862831 5 14549011083408915401
200 152 16128656336215809555
20645477 56 18409732850709768819
20645477 70 17131838633833632534
221357 26 17846778486077800497
23114952 82 17844256124656534831
23402539 116 18409442609509829799
23557571 272 18340495568369095047
23559900 14 18198904713104487370
3004659 81 18336548223442492242
3472631 163 18186522090261068677
351380 180 18343015593005599498
3545911 37 18409167697132124011
4028521 119 18411415090520366629
474 4 17312830393822168628
5104073 3 18410292518881006474
542803 24 17530964696021339874
59755656 520 16950001430781017835
633830 44 17458063785534858546
7808743 9 18261675883051729797

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
10.85
1.89
1.13
2.85
0.13
-0.06
3.1
-2
-1.5
0.05
1.13
0.08
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.484

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$