65434762
  -OEChem-04252412303D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.1957   -2.6422   -0.2219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    1.9440    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -1.8755    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    0.1477   -0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.2489   -1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.2835    0.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9850   -0.1705    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.0408   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.2065    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.9711   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    0.8181    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.1008    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.0767   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -0.3702    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.7761    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.9765    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.3447   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.3489   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -0.9723   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226    0.3744   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    3.2933    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.2445    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -2.1023    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    1.7879   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    0.8234    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    0.6514    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    1.8166    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.9431    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    1.9712   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.0082   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -1.0550   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -0.3469   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    2.3732   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -1.7310   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.6630   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    3.9264    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    3.4638    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    3.6017   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434762

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.54
16 0.08
17 0.19
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.36
32 0.36
33 0.15
34 0.15
35 0.15
4 -0.55
5 -0.99
6 0.41
7 -0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E6748A00000007

> <PUBCHEM_MMFF94_ENERGY>
68.7622

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17845924169932502571
10411042 1 18123187081476611303
10616163 171 18411420626559690167
11315181 36 18186522133199938156
12107183 9 17615684038421153986
12166972 35 17676773183712611381
12236239 1 17967812734568466250
12390115 104 17985840233129719161
12507557 5 18334011704928342981
12788726 201 18410289173449460321
12916748 109 18410579465788209768
13403585 85 18342450469878244232
14341114 176 18410296887005040398
14573314 32 18272657805600867798
15183329 4 18338243665924620262
15196674 1 18408322193948818984
16087824 20 18411978033039232213
17834072 33 18334576862890229644
17844677 252 18272376365126501864
18681886 176 18341046411025538650
18927931 339 18412832408353580231
19489759 90 18413388730934891888
200 152 18409444804253682263
20300324 65 18342457036951558025
20511986 3 18115569505282090882
20645477 70 16702029617657321854
21033648 29 17131254797506849128
21033650 10 18195274151484201604
21267235 1 18336835277085744139
2297311 6 18272377472710859229
23402539 116 18411414029494568351
23557571 272 17988648462592845744
23559900 14 18341606066122391816
300161 21 18335412456929991298
335352 9 18411416225088058957
34797466 226 17775289391549677172
350125 39 18408040693292508077
351380 180 18341893008702986408
3545911 37 18410012126183091551
4073 2 18114185285074100594
4214541 1 18409729551647325852
441001 317 18342737399083495672
474 4 17530971301744331620
5104073 3 18261675981830359256
542803 24 17458345247294175926
59755656 215 18341335509216278910
59755656 520 16950281823721349419
67856867 119 18262798604904339068
9709674 26 18411707568792326839
9965369 4 18262513694042994818
9981440 41 18333734589728774747

> <PUBCHEM_SHAPE_MULTIPOLES>
403.2
13.64
2.25
0.8
11.76
0.93
-0.04
0.49
-0.93
-2.81
0.3
0.69
0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.08

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$