54680746
  -OEChem-04192405103D

 31 34  0     0  0  0  0  0  0999 V2000
    0.7105   -2.2787   -0.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -2.3456    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    2.4135    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -1.7333   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4132   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    0.5953   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    1.3598   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    0.2791    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081   -1.0660   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.7741   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.0749   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.1191   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.2304   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.2382   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -0.9750    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.5515   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -1.0856    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    1.3961    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    0.0481    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    2.2029    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.7012   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781    0.2849    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974    0.4536   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.3011   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.8819    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.8271   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    3.1346   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    2.8650    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    2.3034   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.0335    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -2.2526    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680746

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.17
11 -0.14
13 0.3
14 0.06
15 -0.01
16 0.14
17 0.12
18 0.62
19 -0.14
2 -0.53
29 0.37
3 -0.57
30 0.15
31 0.45
4 -0.57
5 -0.49
6 -0.14
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 12 13 14 15 rings
5 6 7 8 9 10 rings
6 4 6 10 11 12 13 rings
6 5 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03425CAA00000001

> <PUBCHEM_MMFF94_ENERGY>
48.1876

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618222802170236823
10608611 8 18409727339749828340
10616163 171 18340207521607209463
10967382 1 18410574019690563574
1100329 8 16968294813101424859
11132069 177 18412256242426891433
11471102 20 18410852144471574591
12403259 226 18264202513701330940
12403259 415 18187081724351914349
12403260 363 18339071588677381522
13140716 1 18409168822250356883
13221675 6 18410291367866732363
13583140 156 16661185032005678497
13675066 3 18113341916341458339
14787075 74 18339078310765429979
14790565 3 18268718212684669145
14866123 147 16758887317712885714
15196674 1 18410855464850403503
15442244 35 18266740186622555954
15536298 74 18413108363774835406
16945 1 18266455412704896919
17492 89 18410573968020009683
17804303 29 18338240349481692118
18186145 218 17822005398044936391
19591789 44 18410855469098391739
200 152 18131062715334579383
20510252 161 18342176644169722529
20645477 70 18341331119458982854
21267235 1 18410582768407466471
21452121 103 18340759408252007432
21501502 16 18413107251378305714
21652331 79 18409730672739447493
221490 88 18409174294202189626
22854114 111 18335421261765818502
2334 1 18338797943404978430
23402539 116 18343012285975850847
23463225 33 18409448080954942047
23559900 14 18341327786991518394
2748010 2 18338520853600601935
3286 77 18261392179276655838
335352 9 18266458694123085095
34934 24 18340200907362341557
350125 39 18410013200415733812
3545911 37 18410013260334149444
4214541 1 18338516344159215169
4409770 3 16743947184042609196
474 4 17677054671679790044
5104073 3 18409731750960654651
537710 114 18410861000842150253
633830 44 18342175548805219687
69090 78 18412822499573923191
7364860 26 18413108342859304526
77779 3 18410857659446842459
8809292 202 18261398827701654043
9709674 26 18411705361168658647
9981440 41 17975973486538719800

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
8.57
2.55
0.61
1.81
0.31
0
0.73
-0.3
-1.4
0.03
0.07
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.038

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$