129051174
  -OEChem-06202408573D

 49 50  0     0  0  0  0  0  0999 V2000
   -0.6771    2.3590    0.2676 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -2.2344   -0.4939 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    0.4142   -0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -1.4300    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1978   -1.2692   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.2068   -0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.7044   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    0.8412    0.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -1.1587    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    0.8364   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.7565    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    0.2121   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.0556   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.6379    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    0.5539    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    1.3547    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.9821   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    0.7613    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678   -0.7130   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872    1.7705   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.6162    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -0.7205   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.5786    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2718   -0.0645    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908    0.6116    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7277   -0.0873    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.9780    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -0.6256    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.5236    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    1.4093   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -2.3917   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.3836    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.9996   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.3776   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.4874    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -0.1451    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078    1.1453    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -1.5687    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.0292   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   -0.5335   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    2.6726   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    1.6444   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    1.9446   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    2.6335    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.5753   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435    1.8155    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    1.6796    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6816    0.4147    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7467   -1.1556   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051174

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
58
47
35
23
31
14
7
26
24
12
22
41
19
42
4
39
52
38
40
32
54
21
16
53
30
56
15
34
9
6
8
13
20
27
48
17
44
11
37
50
10
18
49
29
51
55
5
36
45
3
28
33
25
46
2
59
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.37
11 0.3
12 0.3
13 0.1
14 0.78
15 0.28
16 0.19
17 0.19
2 -0.19
21 -0.15
22 -0.15
23 0.12
24 0.62
25 -0.14
26 -0.3
3 -0.43
4 -0.57
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.57
6 -0.84
7 -0.66
8 -0.55
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 26 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 donor
4 15 18 19 20 hydrophobe
6 13 16 17 21 22 23 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07B12A2600000001

> <PUBCHEM_MMFF94_ENERGY>
82.8877

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822012025516967288
10050765 1 18050288068346621047
106641 1 18040436611422808233
10968037 39 18411138039565569335
11315181 36 18273217496354541409
11638347 137 16660640731222133426
11719270 70 18113337500983709722
12236239 1 18260266317692105291
12516196 113 18413388730671459489
12741549 16 15430031067442935214
12838862 33 18338500998562722613
13533116 47 18114457856462332914
13914758 101 15936404507859813309
14123256 10 18342175566174862600
14170010 4 17822013116422888524
14251764 18 18413388744130958565
14251764 46 17704072885120332502
15131766 46 15721672244929156358
15461852 350 16487245566438607341
15840311 113 18333735736738003356
15849732 13 18412545414348922271
16087824 20 18339361861093040173
16120349 18 18187082900951680261
18335252 114 10879986931081493899
18335252 98 18342744013966458879
19841028 212 17531241704069189667
21049683 271 18410013269156985233
21150785 3 15339119044007014587
21267235 1 18410299086033486303
22224240 67 17603586335113565283
23559900 14 18270674389118356689
249057 3 10159690296482706131
28498 318 9943811075404800417
3178227 256 18336840753553857195
335352 9 18341890810744990831
34797466 226 17560805433515888660
350125 39 18410011048283833581
3545911 37 18413389822146676918
4073 2 17968101966399097450
4325135 7 18412827984278626900
5104073 3 18263929825858281024
5486654 2 18412829101223259854
5758199 1 18413110550456787651
59682541 35 18408888464629417955
59755656 520 17095520734013411819
67856867 119 18262241147860564284

> <PUBCHEM_SHAPE_MULTIPOLES>
487.97
22.6
1.74
0.89
9.94
0.06
-0.1
2.89
-2.08
-0.62
-0.04
-1.14
0.06
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.269

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
