54705718
  -OEChem-04192406113D

 37 40  0     0  0  0  0  0  0999 V2000
    0.7377   -2.6538   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    1.2164   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -0.5713   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.8140   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    0.4047    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -2.1498   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.5123    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    0.7893   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    1.4312    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -2.0270    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -0.7970   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.4393   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.4527   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.7968   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    2.8366    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.5508   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.8345    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    3.5213    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.7874   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.4866    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -2.5444   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -2.8618    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.7369    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    1.3377   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -1.9526    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -2.9382    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724   -0.7701   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -0.8846   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.3897    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.4046    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    4.6069    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -2.5319   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -1.3158   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -1.7686    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -3.1907    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -3.0544    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.5736   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
12 0.03
13 0.56
14 -0.12
15 -0.15
16 0.05
17 -0.15
18 -0.15
19 0.14
2 -0.53
29 0.15
3 0.29
30 0.15
31 0.15
37 0.45
4 -0.33
5 -0.18
6 0.18
7 0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342BE3600000001

> <PUBCHEM_MMFF94_ENERGY>
40.7171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.83

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17835775536650560178
10411042 1 18411138017463784367
10967382 1 18339363092386923589
1100329 8 18123190104289367745
11578080 2 17531791477431815468
116883 192 18269278958522665543
12403259 226 18334851753866704919
12553582 1 18339371759826365535
13140716 1 18339641140196023138
138480 1 18338799017231562212
14178342 30 17695049398806364354
14790565 3 18049734206370866780
15042514 8 18049725109418318851
15196674 1 18411139134492287311
15442244 35 18412548712815324353
16945 1 18123474869263131364
193761 8 18123192307475390276
19591789 44 17545889685710160357
20510252 161 17983010051259612280
20645477 70 18192704773330545207
20905425 154 18341336625981336356
21267235 1 18411429392503434767
21501502 16 18338805494221495216
221490 88 18192156103758449611
23184049 29 18338234856371319262
2334 1 18339644541694141702
23366157 5 18114743861969923420
23402539 116 18197766713952499175
23419403 2 18044063870397529188
23463225 33 18410857684947620967
23557571 272 17842281363445520918
23558518 356 18189906313926304856
23559900 14 18339636742460715562
238 59 17761166224640862205
2748010 2 18412541045813417364
3091708 16 9138894917836662664
335352 9 18266741281818078797
34934 24 18340482369480530614
352729 6 17979638935444750813
43471831 8 17762334021737463427
5104073 3 18411984659023803187
54173680 148 18122344575646975338
58807428 26 17765696302752694368
7364860 26 18196936797332260985
81228 2 18125454011636426731
8809292 202 18334019363060851091
9709674 26 18265053724843756011

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
6.33
3.86
0.68
1.14
1.87
-0.05
-4.3
-0.28
-0.94
-0.33
-0.16
-0.14
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.418

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$