925366
  -OEChem-05042413173D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.1904    1.7825   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -0.2979    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.8066   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    0.5945   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.2507    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -1.0065   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -0.1976    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463   -1.2307   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.2837    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    0.5088   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    1.0595    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -2.1376   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -0.4366    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.5439   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    0.0907    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -1.2308    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.9565   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.6411    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -0.6984    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -2.2094   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.2715    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.8713    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.9989   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.8506   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -2.4809    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -1.1539   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358   -0.8284    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340    0.4875    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -1.9621    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    2.0034   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507   -2.6665    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -0.9678    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
925366

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.02
10 0.43
11 -0.15
12 0.14
13 0.14
14 0.46
15 0.05
16 -0.15
17 0.16
18 -0.15
19 0.16
2 -0.57
20 0.15
21 0.15
22 0.15
29 0.15
3 -0.41
30 0.15
31 0.15
32 0.15
4 -0.62
5 0.05
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000E1EB600000005

> <PUBCHEM_MMFF94_ENERGY>
46.2593

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341895246449993926
10968037 39 18335422386894230374
12107183 9 17691408507942946496
12236239 1 18408324384777843921
12251169 10 18342739632498014573
12553582 1 18335404769228629906
13167823 11 18410572881629907138
13288520 33 18410575085253942133
13533116 47 14189308014592324756
13551218 46 18340769243374167799
13685833 64 18187088364661322259
13690532 89 18409449185199406433
13862211 1 18409727352719256115
14251764 18 18342462556432835419
15042514 8 18269557311981941559
15196674 1 18410292488742283906
15242433 33 18409730677255844014
17804303 29 18273495693142433969
17834072 33 18410856581362695304
1813 80 17603874364468598934
19141452 34 18342454872019295007
19489759 90 16415763011895397403
200 152 18411980260570985993
20281475 54 18409725192556168372
20612939 158 17822299027921708436
20645477 70 18335138649034568842
21033648 29 14692282885757559546
21267235 1 18409737244208202418
23175994 123 16515689948547859469
23402539 116 18060413617304040077
23559900 14 18130217271901424512
239999 70 18272657836066688886
2871803 45 18040432162274643426
300161 21 18412819201175968984
3004659 81 18333452015519633646
335352 9 18411418428126531565
34797466 226 17274549823139540420
350125 39 18412546501139671769
351380 3 18260827077455104314
3545911 37 18413109472161273328
4073 2 18041003998420591490
42 15 18411139129848997961
4214541 1 18411699859320476353
4325135 7 18260832614205785404
4340502 62 13901913332261498645
4463277 17 18335421265950191405
465052 167 18410580595138164614
5104073 3 18412545422395512328
542803 24 16917352540836879656
559249 180 18336260133366618291
59755656 520 12895349984575019461
77779 3 18411419509915029280

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
12.92
1.79
0.69
1.63
0.21
0
2.43
-1.59
0.07
0.17
-0.07
0.06
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.951

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$