60511
  -OEChem-04192417533D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.1736    0.4015   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770    1.2321    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    2.6543   -1.4128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    0.0822    1.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7989    0.3943    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -1.1812    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009   -0.1022    2.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.6417    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -2.3949    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.0383   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    1.2947   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4274    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.9310    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -3.5412    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.1847   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.6221   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -3.4361   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.1997   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    2.1586   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.0932   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.4296    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.2713    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.5198    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.7551    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.8582    2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.0561    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -2.5252    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.0801   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -1.4373    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    2.7724    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -4.5165    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.1035   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    2.7586   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    3.4244   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -4.3288   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.0290   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.1658   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    1.2707   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    1.9449   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    3.5498   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60511

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
7
10
5
11
12
13
1
6
4
2
3
9
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.33
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.36
4 0.44
40 0.36
5 0.14
6 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000EC5F00000008

> <PUBCHEM_MMFF94_ENERGY>
63.0509

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 17469905727181524684
11578080 2 17253202611343638201
12173636 292 18115305708354016006
12592029 89 18339082566835505371
12617007 42 17045665784560026615
12788726 201 18046049721393565683
13132413 78 8285902640683236303
13149001 5 17702650198135375328
133893 2 17767134102778059067
13464514 151 17686908219635568865
13681431 1 17477764576829772711
14004458 79 17835489963308742053
14181834 199 17194568907508431179
14251751 93 18340759373696992853
14817 1 16688156133855220555
15163728 17 17972341536890337604
15210252 30 17541913808983507991
15502722 9 18052251796224689901
15849732 13 18046601449003761450
15852999 172 17845637197582327890
16945 1 18336261335730601730
17134986 127 18263352620972051436
17357779 13 17341523416643335063
1813 80 17403181894161895594
18981168 100 14491007430023157626
19868273 293 18411135866022103648
20602899 9 18131355215017565731
20645476 183 18408881832793879874
20905425 154 17187836524797030492
21285901 2 17914330427573138327
21304303 282 17544419471160521620
21421566 26 17621903288478439076
21524375 3 18114170887605174297
21860390 5 16888036039210282805
22889148 1 18129653243942652182
22907989 373 18197509625562686149
23114952 82 17833545700681914813
23419403 2 17471056542372499187
238 59 18269551641785840821
26353 1 17404567270243805023
298252 57 18335412422707474936
3060560 45 18194102041465162548
4175511 376 17831303800514489483
576247 118 17400914696753473106
5845 1 10197123715121685635
6138700 20 17907578026404623254
81228 2 17909251821992434611
9999458 23 16445313357190743065

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
5.34
3.85
1.75
4.22
1.63
-0.43
-4.13
1.84
-3.46
1.85
-0.7
0.1
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.417

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$