10104064
  -OEChem-05062403253D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5165    1.3628   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -0.9371   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.5250   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    0.1774    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.1387    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.1692   -0.4437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1886    0.8781    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.5154   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.4805    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.7980    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -1.8209    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -1.1954   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.3071    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    0.4356   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.5495    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.1411    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.9103   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -2.2713    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -2.8540    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.2038   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -1.9967   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.4364   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    2.6675    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.9552   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.4472   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.7053    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.5253   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    1.4265    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -0.1495    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10104064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
6
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
13 0.14
14 0.56
18 0.15
19 0.15
2 -0.36
28 0.36
29 0.36
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 8 10 14 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009A2D0000000001

> <PUBCHEM_MMFF94_ENERGY>
27.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343858918271175018
11206711 2 18190754041701728564
11401426 45 18412538817010123344
11471102 20 18335139769450911645
12423570 1 12072296781447640195
13380535 76 18408325505864794850
14576447 43 18199738292920171207
14911166 2 18336555958082214126
14993402 34 18130790070304194807
15757776 16 18412537708681915543
15775835 57 18410011044194224575
16945 1 18335713710616131186
18186145 218 18186796984999475023
193761 8 17760087315638888312
200 152 18273211980471788382
20201158 50 18261395524576079371
20645477 70 18338233765502815487
21501502 16 18119813499779822760
21634736 98 17840853398409739999
221490 88 18121781892224665259
2334 1 18121227742548138978
23402539 116 18412820292224171982
23402655 69 18410853231472918453
23493267 7 17312828190419686520
23559900 14 18340492270477634060
25 1 18259982665325283099
2748010 2 18121796185838435434
353137 74 18262515892612621433
528886 8 18409446998623261627
63268167 104 18411983572185859161

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.98
1.84
0.85
2.42
0.27
0.04
0.11
1.64
-0.33
-0.08
0.37
-0.14
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.447

> <PUBCHEM_SHAPE_VOLUME>
153.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$