54679388
  -OEChem-04242405053D

 41 43  0     0  0  0  0  0  0999 V2000
    3.3909   -0.9671   -0.7492 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    2.2359    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -2.3441    0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    1.1639    1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -1.7243    0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.2338    0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    0.6659    1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.5592    1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    1.1412   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -0.2072   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.6216   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -1.2575   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.5430   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -0.7583   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    0.9028    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -0.0304    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -1.4665    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    0.3734    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -0.5923   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.5227   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -0.0786    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -0.2612    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    0.1917   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4062    1.0578    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    1.8844   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933   -0.1130   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1139   -0.5301   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    2.4474    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.0261   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -2.1377   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -1.5796    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.6896    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    2.7254   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.8680   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -0.7591    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -1.5337   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224    0.6957   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    1.4633   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    1.0052   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -0.7239   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    0.0500   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679388

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
24
14
5
19
18
25
32
23
31
20
16
12
30
22
17
15
8
26
4
21
2
29
9
13
27
3
28
7
6
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.14
12 0.14
13 -0.14
14 -0.03
15 0.08
16 0.03
17 0.62
18 0.62
19 0.18
2 -0.53
21 0.44
22 0.2
3 -0.57
32 0.37
33 0.45
34 0.37
4 -0.57
5 -0.54
6 -0.49
7 -0.34
8 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 8 acceptor
5 1 7 8 21 22 rings
6 5 13 14 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
67

> <PUBCHEM_CONFORMER_ID>
0342575C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1329

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 7997963566825860502
10299344 5 12463570686727171324
10366900 7 17988648484769179098
11315181 36 18202571691740783648
11719270 70 18272647910535067406
12011746 2 18202566185487351486
12166972 35 15051730898358106938
12236239 1 16950276304207987899
12670543 26 18341890770919517203
12954195 1 18059855018084119417
13288520 33 17132113546379713797
13533116 47 18337101255757537498
13668630 136 16486972903621334982
14251764 18 10375865273931381134
14931854 50 18343028761892826622
15183329 4 18335138666119148266
15188451 53 13038904417646664256
15348495 7 10665525036442085956
15575132 122 17241035514523411013
15716309 27 13110962028748384534
17870717 6 18272656748463971070
1813 80 14333133008844867248
18335252 98 17748837323428547427
19784866 240 15913328008980936089
200 152 16630524029146838027
2026 5 16270822022521915990
20871999 31 18411699863647033961
21150785 3 17530965808491904559
21267235 1 17060624408121423414
21637258 2 14836115559500849263
22122407 14 15140970500173113885
2215653 11 18131345315049337600
22224240 67 12468639422061428777
2297311 6 18343867722901631033
23035841 295 13614521865779560660
23198884 109 17894912918839618342
23402539 116 18409157810296717869
23559900 14 18342170107255852360
2838139 119 16225764116781074983
300161 21 16805323310458681594
3004659 81 18342735226394344928
335352 9 18410287013840571965
5283173 99 18270957951544203201
542803 24 17240198828960438632
59755656 215 17917994962647979438

> <PUBCHEM_SHAPE_MULTIPOLES>
439.65
18.51
1.66
1.35
24.08
0.2
0
-2.03
12.01
-2.03
-0.17
0.96
-0.18
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.885

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$