5326893
  -OEChem-04252406243D

 30 32  0     0  0  0  0  0  0999 V2000
    4.4109    2.1434    0.0813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.6987    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.7740   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -0.1760   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5900   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.1588   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.2419    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -0.4702    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.9923    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -0.3953   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.8593   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.2888    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -1.1208    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.8998    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.6096   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.4414    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.9677    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -1.5576   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.2457   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    3.2833   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -2.5406   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -2.9428   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909    0.8102    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    1.8161    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -2.5824   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.8837    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -2.4567   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -2.7316   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    4.3558   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    2.9328   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326893

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.18
17 0.16
18 -0.14
19 0.54
2 -0.16
20 -0.3
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.15
3 -0.53
30 0.15
4 -0.57
5 -0.6
6 0.1
7 0.08
8 0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0051482D00000001

> <PUBCHEM_MMFF94_ENERGY>
69.8657

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.782

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261673662679926509
10411042 1 18122063363355061275
10595046 47 18335702767113248846
10608611 8 18412261722773616400
10616163 171 18412827988283995998
10646746 165 18411700950516255308
10670039 82 18261407684378198556
11405975 8 18337389314485868672
12107183 9 17758671157610772122
12173636 292 18410571773575713967
12236239 1 17894629257972532218
12390115 104 18127989515937303681
12403259 118 18411408502125008744
12403259 226 18341608252450642961
12403259 415 18059850675544947168
12916748 109 18409733979948648522
13073987 5 18335416842656161754
13167823 11 18409727348572085890
14508225 48 18339066199464376261
15042514 8 18267025149229521927
15196674 1 18410856521407168002
15442244 35 18337671884937884242
15536298 74 18412827993026862374
17492 89 18411700941652865047
17834072 32 18194683661989747849
17844677 252 18410863161384520060
200 152 18059856181387136586
20510252 161 18341896286126757673
20645477 56 18336831871113472381
20645477 70 18272375265520162662
21033648 29 17703209759665133184
21065198 48 18260544485771052994
21065198 57 18410575046340916510
21236236 1 18341894065961195553
21267235 1 18411708698774712582
21279426 13 18197502831647207718
21315763 129 18410572890541523560
21421861 104 17461714001188839530
21652331 79 18339643442182448929
21709351 56 18411415099300218812
221357 26 18343301482902787289
2297311 6 18271255987829956375
2306618 200 18202008703174900593
23227448 37 18339078177590198333
23402539 116 18341608252883003903
23557571 272 18343027678853841988
23559900 14 18413383246045494032
245318 6 16665725105013215092
283562 15 18408884023849836227
335352 9 18050285869260218302
350125 39 18411984658976388081
3545911 37 18412827954092562376
4214541 1 18410856521117141104
474 4 17604153756687013356
5104073 3 18410854318020452266
5281201 14 18201446856885675198
559249 180 18337668595130462354
573450 72 18261383399994283338
6327066 14 17972594395165054509
77779 3 18411139121507074162
90127 26 18335432248571671842
9709674 26 18411989043959064966

> <PUBCHEM_SHAPE_MULTIPOLES>
381.73
11.35
2.66
0.6
6.73
1.57
0
0.78
-0.14
-2.82
-0.14
-0.05
0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.029

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$