301798
  -OEChem-04262403293D

 35 37  0     1  0  0  0  0  0999 V2000
   -0.2162   -0.7698   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    2.9779   -0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.9274    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -2.8347   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -0.6488   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.3423    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351    1.6491   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.6389   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -0.6094   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.8622   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.0777    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.7267    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.4407    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.7728   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.6873   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -0.0573    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.0315   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -0.3610    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -0.3018    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.2760   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504   -0.4111   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.3952    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    2.4932    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    1.6401   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.7459   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.0252    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.0589   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.5138    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479   -1.2096    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.3256   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -0.4061    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.3615   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.8650   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -2.6597   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925   -0.6939   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  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 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
301798

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 -0.14
12 0.08
13 -0.14
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
3 -0.53
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 8 9 10 rings
6 11 16 17 19 20 21 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
42

> <PUBCHEM_CONFORMER_ID>
00049AE600000002

> <PUBCHEM_MMFF94_ENERGY>
65.8553

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194682567184576486
11471102 20 18409167744208082636
11796584 16 16515402954337674866
12107183 9 17553497885636938571
12236239 1 17846781832321047237
12596602 18 17132112459104414803
12670546 56 17775566450941474153
13134695 92 18411417327813699949
13140716 1 18123750022290984920
13533116 47 18272651272834187203
13540713 4 18053087434252867446
13544653 18 18335425625278466061
13862211 1 18410291381310829466
14386348 63 17894351094568399331
14790565 3 17759531358199219516
14863182 85 18412551990186984838
15196674 1 18338516326826332740
15788980 27 18260827107567036207
15848702 151 18343023250869212215
15961568 22 16153996866859232892
17349148 13 17989488524221132007
17357779 13 18114452397184223397
17492 89 18049156666872379458
17844677 252 18409735049685805061
1813 80 18271821072392790612
18222031 100 18342738485915956134
18785283 64 17970915685168363292
200 152 18343861104768205177
20028762 73 18130784534039733495
20645477 70 18335135392884661167
21033648 29 17968079954934187877
21065198 48 18059582364721951057
21267235 1 18412832365303654286
21641784 216 17969522445560343140
221357 26 18261384534451276837
221490 88 18336264527360761788
22182313 1 18262497239918269540
22224240 67 18272078457847471336
23175994 123 18113059333479762165
23402539 116 18341610373889686715
23559900 14 17312825999870080187
239999 70 17894631478639234680
26918003 58 18333453149011074987
2871803 45 18186802435481856570
314194 84 18413388735103654731
33824 294 18409164428983726314
345986 75 18059288743398353730
34797466 226 16515696553938528831
4073 2 18114185297932485787
42630746 31 18342457067153368628
46194498 28 17603307085029874853
465052 167 18342744013354497023
474 4 18198059389914163696
5104073 3 18196365927917744840
5281201 14 18040154002727836077
5283173 99 17896309234578446029
573450 72 17131835361358449539
602551 16 15051442873134133901
7495541 125 17822299027773586121
9981440 41 17263265736660899481

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.89
2.11
0.91
8.6
0.51
-0.06
-4.22
-0.15
-3.06
0.1
1.15
-0.05
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.516

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$