66605292
  -OEChem-04242419013D

 32 33  0     0  0  0  0  0  0999 V2000
    5.9050   -1.0198   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0249   -1.2476   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.6948   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    1.5155   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.2924    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.3638    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -0.3135    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.0949    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -0.9505    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -1.0381   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -1.0895   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.9983    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.0729    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.3303    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -0.3503   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305   -0.4792   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.0117   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    1.6860    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.9073   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    1.6832    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -2.0090    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.0990   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.1711   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.5538    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    1.7156    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.7075   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.7452    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    2.7639    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -1.9516   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561   -2.1817   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066    2.6244   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    2.4760   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  3  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 20  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66605292

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
31
14
43
15
25
29
35
9
38
42
5
30
6
23
10
20
28
33
8
37
40
7
36
16
27
24
2
32
21
41
17
44
26
11
12
45
34
3
22
47
4
18
46
13
48
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 0.08
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 0.09
7 0.03
8 0.47
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 6 10 12 15 17 18 rings
6 7 11 13 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
264

> <PUBCHEM_CONFORMER_ID>
03F850EC00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9287

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412543202235198403
12107183 9 17618784656932352267
12166972 35 18408046229421093061
12236239 1 18342175570206033919
12730499 353 18336273383335880746
12916748 109 18409169934894397042
13533116 47 17023456448563655818
13668630 136 16558758922835338220
14251718 22 18341894108314678631
14251764 18 18187359940118100282
14528608 73 18410008844838639895
14933364 13 18411704287832399265
15183329 4 18343308024686527330
15196674 1 18411418410097680313
15475509 35 12390968753188079092
15778101 99 18341898442622748993
17834072 33 18343862225364506799
17844677 252 18343027696049632713
200 152 17704072893277607683
20281389 69 17894346661687649557
20645477 70 18060145310739413030
21267235 1 18411422843432325051
22061861 79 17060342907243170468
221357 26 18273213097132098216
22224240 67 8574418795985931702
22289505 5 18343301440565212924
23402539 116 18343015593174417823
23402655 69 18343584057892253142
23559900 14 18271517684931116809
29717793 49 17489594428902551476
300161 21 17968089799151814475
3004659 81 18411139109234050058
335352 9 18409171009549097526
34797466 226 17846225495921053364
351380 180 18412545426822600832
351380 3 11455893550666960500
3545911 37 18335140869526944427
4073 2 18113904895996245538
4214541 1 18413389826251759537
4325135 7 18412823621071830799
474 4 17894915160717484281
4990 188 18202569462468283550
5104073 3 18114464462037229203
542803 24 17385724690396780167
59755656 215 18409733928588610118
59755656 520 17748542653811468170
633830 44 18335415803205549622
67856867 119 18263070046410042339
7495541 125 16773511182722561690

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
16.1
1.89
0.72
2.67
0.16
-0.01
4.05
3.7
-0.2
-0.11
-0.2
-0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.075

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$