57617815
  -OEChem-05102418523D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.8524   -2.9607   -0.3156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.9073   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.5020    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    0.1484   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.5192   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -0.3782    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.8059   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    2.5006    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.4971   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.4946   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -2.1976   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.3693    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -1.2686    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -3.0928   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    3.8820   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    2.4315    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -2.6309    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.1389    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -0.7776    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.8146   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.6435    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.3940    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.6992    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2906   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -1.7594   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -1.2035   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.6887    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -4.1674   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    3.9213   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    4.6276    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    4.1928   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    3.2329    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    1.4914    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    2.5499    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.3507    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.7266    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    1.0292   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.1880   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -0.2676   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    1.2641   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.1065   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    2.8673    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    3.1190    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 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  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57617815

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
5
16
6
18
4
3
13
11
10
7
12
9
2
19
20
17
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 0.57
11 0.1
12 -0.15
13 0.09
14 -0.15
17 -0.15
18 0.3
19 0.54
2 -0.57
27 0.15
28 0.15
3 -0.57
35 0.15
37 0.37
4 -0.48
5 -0.73
6 0.3
7 0.12
8 0.06
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
3 18 20 21 hydrophobe
3 8 15 16 hydrophobe
6 1 4 6 7 9 11 rings
6 7 11 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036F2D9700000001

> <PUBCHEM_MMFF94_ENERGY>
63.7846

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762056944491746590
10498660 4 18336539533837221318
10670039 82 18336273422549430940
10871710 139 18409453621726693077
11578080 2 14976630968578185369
11582403 64 16230523722530089229
11725454 13 16375212842796017173
12107183 9 17902780878673490066
12173636 292 18411131463670231942
12390115 104 18270979950239956248
12403260 363 18265315257944433034
12633257 1 18046056061002509040
12788726 201 18410848906235369899
12954195 1 18342471356578264478
13140716 1 18048889777371744011
13583140 156 16953095306119188313
14081887 123 18196638808317021856
14251751 93 18272653454656461732
14790565 3 18340770322070335585
14955137 171 17905340867928630931
15183329 4 17967822682915380958
15342168 16 18123473778537260025
18785283 64 17691697679807279043
20510252 161 18341894129583754507
20621476 13 17327171048874041116
21029758 11 18051686943527241199
21049683 271 17973158719871305791
22182937 141 18342464741938595744
23402539 116 18197210567027191606
23557571 272 18268720587242122502
23558518 356 18261115144795332979
23559900 14 18271527623975711998
238 59 17107309439898315077
2748010 2 15744996777895069215
283562 15 18339358668919073715
350125 39 18410572847212231026
474 4 17979912714056364441
5048184 11 18339084765827488880
7097593 13 17681252396500312274
7808743 9 18410579478910917240

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
8.47
4.57
0.95
10.21
1.82
0.1
3.53
-0.79
-3.49
0.07
-0.05
0.41
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.952

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$