N-methyl-uncialamycin
                    3D
 Structure written by MMmdl.
 58 63  0  0  1  0            999 V2000
    2.8789    2.3185    0.8678 O   0  0  0  0  0  0
    5.4014   -0.3068    0.8678 O   0  0  0  0  0  0
    2.9552    2.6678   -2.4727 O   0  0  0  0  0  0
   -1.4260    1.6157   -3.0009 O   0  0  0  0  0  0
   -0.9438   -1.4345    2.2399 O   0  0  0  0  0  0
   -3.4210    0.3780   -2.2537 O   0  0  0  0  0  0
    1.3199   -0.0484    1.5957 N   0  0  0  0  0  0
    3.4414    0.9943    0.8678 C   0  0  2  0  0  0
    2.7218    1.5391   -0.3304 C   0  0  1  0  0  0
    2.7746   -0.1681    1.5804 C   0  0  2  0  0  0
    4.9414    0.9943    0.8678 C   0  0  1  0  0  0
    1.2733    1.1275   -0.5391 C   0  0  0  0  0  0
    3.5724    1.8220   -1.5738 C   0  0  1  0  0  0
    0.6091    0.3259    0.4353 C   0  0  0  0  0  0
    5.4414    1.7014    2.0925 C   0  0  0  0  0  0
    0.5602    1.5486   -1.6780 C   0  0  0  0  0  0
   -0.7587   -0.0709    0.2503 C   0  0  0  0  0  0
    3.1791   -1.3960    0.8658 C   0  0  0  0  0  0
    3.9398    0.5337   -2.1924 C   0  0  0  0  0  0
   -1.4428    0.3695   -0.9216 C   0  0  0  0  0  0
   -0.7741    1.1739   -1.8677 C   0  0  0  0  0  0
   -1.4911   -0.9430    1.2484 C   0  0  0  0  0  0
   -2.8665    0.0266   -1.2111 C   0  0  0  0  0  0
    3.5593   -2.1890    0.0170 C   0  0  0  0  0  0
   -2.9381   -1.2127    0.9957 C   0  0  0  0  0  0
    4.1618   -0.6466   -2.4189 C   0  0  0  0  0  0
   -3.5918   -0.7542   -0.1756 C   0  0  0  0  0  0
    4.0296   -2.7825   -1.2017 C   0  0  0  0  0  0
    4.3066   -2.0714   -2.3234 C   0  0  0  0  0  0
   -3.6755   -1.9555    1.9507 C   0  0  0  0  0  0
   -4.9635   -1.0460   -0.3699 C   0  0  0  0  0  0
   -5.0389   -2.2392    1.7490 C   0  0  0  0  0  0
   -5.6841   -1.7842    0.5868 C   0  0  0  0  0  0
   -7.1370   -2.0845    0.3662 C   0  0  0  0  0  0
   -7.9478   -1.0144    0.9400 N   0  0  0  0  0  0
   -8.7535   -0.3972   -0.1095 C   0  0  0  0  0  0
    5.9695   -0.5542    0.0829 H   0  0  0  0  0  0
    3.4866    2.8712   -3.2951 H   0  0  0  0  0  0
   -0.8744    2.1843   -3.6112 H   0  0  0  0  0  0
    0.8232   -0.6568    2.2431 H   0  0  0  0  0  0
    3.1460   -0.2207    2.6042 H   0  0  0  0  0  0
    5.3047    1.5081   -0.0222 H   0  0  0  0  0  0
    4.4993    2.3072   -1.2681 H   0  0  0  0  0  0
    5.0781    2.7290    2.0925 H   0  0  0  0  0  0
    5.0781    1.1875    2.9825 H   0  0  0  0  0  0
    6.5314    1.7014    2.0925 H   0  0  0  0  0  0
    1.0162    2.1767   -2.4256 H   0  0  0  0  0  0
    4.1593   -3.8550   -1.1997 H   0  0  0  0  0  0
    4.6557   -2.5824   -3.2089 H   0  0  0  0  0  0
   -3.1968   -2.3159    2.8514 H   0  0  0  0  0  0
   -5.4739   -0.7026   -1.2598 H   0  0  0  0  0  0
   -5.5887   -2.8066    2.4865 H   0  0  0  0  0  0
   -7.3898   -3.0295    0.8471 H   0  0  0  0  0  0
   -7.3349   -2.1567   -0.7032 H   0  0  0  0  0  0
   -8.5552   -1.3958    1.6511 H   0  0  0  0  0  0
   -9.3586    0.4016    0.3193 H   0  0  0  0  0  0
   -8.0975    0.0154   -0.8760 H   0  0  0  0  0  0
   -9.4061   -1.1479   -0.5554 H   0  0  0  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2 11  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3 38  1  0  0  0
  4 21  1  0  0  0
  4 39  1  0  0  0
  5 22  2  0  0  0
  6 23  2  0  0  0
  7 10  1  0  0  0
  7 14  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
 10 18  1  0  0  0
 10 41  1  0  0  0
 11 15  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 16  2  0  0  0
 13 19  1  0  0  0
 13 43  1  0  0  0
 14 17  2  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 21  1  0  0  0
 16 47  1  0  0  0
 17 20  1  0  0  0
 17 22  1  0  0  0
 18 24  3  0  0  0
 19 26  3  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 22 25  1  0  0  0
 23 27  1  0  0  0
 24 28  1  0  0  0
 25 27  1  0  0  0
 25 30  2  0  0  0
 26 29  1  0  0  0
 27 31  2  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 30 32  1  0  0  0
 30 50  1  0  0  0
 31 33  1  0  0  0
 31 51  1  0  0  0
 32 33  2  0  0  0
 32 52  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 53  1  0  0  0
 34 54  1  0  0  0
 35 36  1  0  0  0
 35 55  1  0  0  0
 36 56  1  0  0  0
 36 57  1  0  0  0
 36 58  1  0  0  0
M  END
> <s_m_entry_id>
99

> <s_m_entry_name>
Uncialamycin.1

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Uncialamycin.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
16744765

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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>
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>
00FF813D00000001

> <PUBCHEM_MMFF94_ENERGY>
124.0267

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.098

> <PUBCHEM_SHAPE_FINGERPRINT>
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>
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>
1455.625

> <PUBCHEM_SHAPE_VOLUME>
324.7

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

$$$$
