65827
  -OEChem-04192407133D

 33 34  0     0  0  0  0  0  0999 V2000
    3.5205    0.4212    0.0268 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.4944   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -0.9467    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    1.0905   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    1.1178    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    2.7161   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.9366   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -0.8600   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    0.2449   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.3482    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -0.9416    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.1397    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.2618    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -2.1421    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -2.1676   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    1.6107   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.3701    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    0.5678    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    0.6309   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.1036    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.2318    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -3.0893    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -2.0513   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.7287    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -2.7801   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -0.9037    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -1.0941   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.8145   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871    1.3920    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -0.2954    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    0.1247   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    1.1589   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    1.3807    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  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
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65827

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
10 -0.12
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.71
17 0.11
18 0.14
2 -0.23
20 0.15
21 0.15
22 0.15
3 -0.27
4 -0.65
5 -0.65
6 -0.57
7 0.03
8 -0.17
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 2 7 8 9 10 16 rings
6 7 9 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0001012300000001

> <PUBCHEM_MMFF94_ENERGY>
50.6417

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761775461326164411
10608611 8 18340484448529551401
10646746 165 18413668006951650432
11132069 177 18408884036154073341
11578080 2 17025137541533836391
12107183 9 17757260484382161674
12173636 292 18412258415901902511
12236239 1 17822008735709006158
12390115 104 18200326402813104865
12403259 415 18131346449353409312
12596602 18 16950568817377457840
13140716 1 18048042062433567779
13214271 11 18413106186764876487
14251764 18 18187358849476072906
15042514 8 18193279813258786755
15196674 1 18338797922183388480
15536298 74 18341333279869711134
16945 1 18410854322790185303
18186145 218 17846502538691870642
200 152 14836409125206150058
20510252 161 18343303686537612611
20645477 56 18343021094568737219
20645477 70 16773246098169111334
21267235 1 18336835302391584123
21279426 13 18198346148422906326
21524375 3 18410293584080471562
23366157 5 17970352507745426298
23402539 116 18411976996454006462
23557571 272 18272658990421270406
23559900 14 18271803562307016096
2916195 48 18201992275125622168
3004659 81 18336831897648225710
34934 24 18336541630340502191
350125 39 18410013260075894464
351380 180 18343300388155553756
3545911 37 18411419492429172502
4214541 1 18410855460508073860
474 4 17821734931195733038
4990 188 17918280848344755326
5104073 3 18336547101506248586
58051976 378 18412826863212989607
59755656 215 18341054017312880606
7364860 26 18197778791385152798
9709674 26 18411989065539416062
9981440 41 18333734602328872459

> <PUBCHEM_SHAPE_MULTIPOLES>
365.51
11.18
2.25
0.73
10.88
0.11
-0.01
-3.29
0.14
-2.27
0.01
0.44
-0.12
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.052

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$