54676439
  -OEChem-04232413333D

 30 32  0     0  0  0  0  0  0999 V2000
    0.3199    2.0406   -0.1042 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    2.5554   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -2.1187    0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -1.4360    0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    1.1078   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -0.4704   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -0.3835   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.8050   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.9121   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.2906   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.0287   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.5540   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    0.3397   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    1.2296   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.4225   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.2146    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    0.2158    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768    1.6557    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -2.5734    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    0.3810   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -0.4309    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -2.3831    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -2.4519    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.3452   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -3.3867   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.3892    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    1.6570    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    1.8119    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    2.5125    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    2.6059   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676439

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.14
11 0.17
12 -0.15
13 0.14
14 0.12
15 0.14
16 0.62
17 -0.14
19 0.15
2 -0.53
22 0.37
26 0.15
3 -0.57
30 0.45
4 -0.49
5 -0.57
7 0.06
8 0.3
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
44

> <PUBCHEM_CONFORMER_ID>
03424BD700000001

> <PUBCHEM_MMFF94_ENERGY>
41.396

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.74

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343575257383275855
10411042 1 17042044560584529727
10608611 8 18409726300352009381
10616163 171 18340490091795292886
10967382 1 18410292475878344654
1100329 8 16536229589989725139
11132069 177 18409722971783782721
11405975 8 18410292505980214755
11471102 20 18410007724005163020
116883 192 18199193875850410500
12553582 1 18191012405454553818
13140716 1 18410572877055371690
13296908 3 18410011069563335271
13675066 3 18040440996900986929
14178342 30 18052239989248628682
14790565 3 18266747870456958545
14866123 147 16974777551097390522
15042514 8 17688586062127649618
15099037 51 18338515223378317047
15196674 1 18410574019516477263
15219456 202 18410011078153029507
15375462 189 17968371230635852082
15442244 35 18411138013162892736
15536298 74 18412824707218475944
16945 1 18265326209931111548
17492 89 18338517550818938579
17804303 29 18411422773831730983
1813 80 17095523993576578156
18186145 218 17676480653152457046
19050596 39 18408881854136652706
19141452 34 18411418389034203023
19422 9 18410856594099936655
19591789 44 16108686667040909596
200 152 17989199352636555711
20281475 54 18410009965904160509
20645477 70 18413387635512789126
21065198 57 18410575089153335523
21267235 1 18410582785566210679
21421861 104 17968648303655868690
21452121 103 18342728655205360008
21501502 16 18411135878643241943
221490 88 18335989761044067042
2334 1 18338233872639283102
23366157 5 18040713710365985764
23402539 116 18129090148561742653
23402655 69 18411982476927124052
23463225 33 18410573994047340974
23503953 91 18411973650589872504
23558518 356 18188778382763668811
23559900 14 18341609300744104578
2748010 2 18410007762723133294
335352 9 18338797793186683495
34934 24 18411975897037239396
3545911 37 18410293635498610453
4214541 1 18411136931226636549
474 4 17677617625717298996
5104073 3 18409728490816719883
543358 83 18411142420189696032
58051976 100 18410858762979248207
633830 44 17167865278868193905
69090 78 18411976949562637887
7364860 26 18412824707640637992
77779 3 18410575114944264235
7832392 63 18411699911039379957
8809292 202 18333734606518103763
9709674 26 18335986479420241898
9981440 41 17615967050902010072

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
8.73
2.53
0.62
1.84
0.11
0.01
0.15
0.54
-0.24
0.05
0.12
-0.04
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.901

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$