N-methyl-uncialamycin
     RDKit          2D

 36 41  0  0  1  0  0  0  0  0999 V2000
    4.2389   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -3.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -4.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -3.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9969    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9094    1.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3967    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 11  1  0
  3 13  1  0
  4 21  1  0
  5 22  2  0
  6 23  2  0
  7 10  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  1  0
  9 13  1  0
 10 18  1  0
 11 15  1  0
 12 14  2  0
 12 16  1  0
 13 19  1  0
 14 17  1  0
 16 21  2  0
 17 20  2  0
 17 22  1  0
 18 24  3  0
 19 26  3  0
 20 21  1  0
 20 23  1  0
 22 25  1  0
 23 27  1  0
 24 28  1  0
 25 27  2  0
 25 30  1  0
 26 29  1  0
 27 31  1  0
 28 29  2  0
 30 32  2  0
 31 33  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
>  <s_m_entry_id>  (1) 
99

>  <s_m_entry_name>  (1) 
Uncialamycin.1

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Downloads\ADC_temp

>  <s_m_Source_File>  (1) 
Uncialamycin.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
16744765

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
10

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
2
5
10

>  <PUBCHEM_CONFORMER_RMSD>  (1) 
0.6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>  (1) 
43
1 -0.3
10 0.66
11 0.38
12 -0.03
13 0.57
14 0.1
16 -0.15
17 0.09
18 -0.2
19 -0.2
2 -0.68
20 0.09
21 0.08
22 0.4
23 0.4
24 -0.06
25 0.09
26 -0.06
27 0.09
28 -0.09
29 -0.09
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.15
37 0.4
4 -0.53
41 0.15
42 0.4
43 0.4
44 0.45
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.57
7 -0.87
8 -0.04
9 0.09

>  <PUBCHEM_PHARMACOPHORE_FEATURES>  (1) 
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 12 14 16 17 20 21 rings
6 17 20 22 23 25 27 rings
6 25 27 30 31 32 33 rings
7 1 7 8 9 10 12 14 rings

>  <PUBCHEM_CONFORMER_ID>  (1) 
00FF813D00000001

>  <PUBCHEM_MMFF94_ENERGY>  (1) 
124.0267

>  <PUBCHEM_FEATURE_SELFOVERLAP>  (1) 
71.098

>  <PUBCHEM_SHAPE_FINGERPRINT>  (1) 
10675989 125 16602360842414824204
1100329 8 16607720935903332270
11007060 377 18337390556564938408
11135609 12 17676499383747577712
11578080 2 13685759189667637985
12166972 35 18059005206710772338
12236239 1 17560799978633233078
12422481 6 18129671773112068626
12596602 18 17274819207598391586
12633257 1 18119280370048023897
12788726 201 17975121046920343664
13140716 1 18411140229904113580
13224815 77 18187654638713598404
14068700 675 17559942381054196207
14790565 3 18121504811501106772
15196674 1 18411691072450099492
15361156 5 18262246512923056844
15799311 1 18336560382083060990
17349148 13 18060418049187965670
17980427 23 17346884437850996360
19315092 285 17557977626821199575
21033648 29 17631429255542864522
21267235 1 18411417328251257742
23522609 53 18197243437303639404
23559900 14 18337936991620319221
335352 9 18339351960106454404
3383291 50 18040709307729758739
350125 39 18341609334834856877
392239 28 18338798919069495146
4015057 19 18261102028144526765
460360 51 18337686264546459268
497634 4 17988922279679719751
5081480 168 17056710009567585374
508706 21 17894910715484361856
5104073 3 18342165653759440258
57527295 17 17750769144200542391
6086070 43 17846775217945402424
9709674 26 18334851766108067644
9849439 229 15622883062303641755

>  <PUBCHEM_SHAPE_MULTIPOLES>  (1) 
638.93
12.04
3.07
2.05
15.38
1.3
1.78
-4.27
1.53
0.06
-0.57
-4.22
-0.38
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>  (1) 
1455.625

>  <PUBCHEM_SHAPE_VOLUME>  (1) 
324.7

>  <PUBCHEM_CONFORMER_DIVERSEORDER>  (1) 
1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>  (1) 
1.6

$$$$
