DOTA-p-Toluene isothiocyanate
     RDKit          2D

 38 39  0  0  1  0  0  0  0  0999 V2000
    4.5812   -2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    6.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -6.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030    1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -4.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1901    2.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235    0.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -4.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3216    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -5.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -1.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585   -0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.0537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 25  2  0
  6 26  2  0
  7 27  2  0
  8 28  2  0
  9 13  1  0
  9 19  1  0
  9 21  1  0
 10 14  1  0
 10 17  1  0
 10 22  1  0
 11 15  1  0
 11 20  1  0
 11 23  1  0
 12 16  1  0
 12 18  1  0
 12 24  1  0
 13 15  1  0
 14 16  1  0
 17 19  1  0
 18 20  1  0
 19 29  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
 29 30  1  0
 30 35  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 36  1  0
 34 35  2  0
 36 37  2  3
 37 38  2  0
M  END
>  <s_m_entry_id>  (1) 
84

>  <s_m_entry_name>  (1) 
Conformer3D_COMPOUND_CID_121841.1

>  <chiral flag>  (1) 
0

>  <version>  (1) 
0

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

>  <s_m_Source_File>  (1) 
Conformer3D_COMPOUND_CID_121841.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
121841

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
2
5
10

>  <PUBCHEM_CONFORMER_RMSD>  (1) 
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>  (1) 
1
12
14
3
17
10
21
7
2
19
16
20
13
5
18
8
11
6
15
4
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>  (1) 
32
1 -0.65
10 -0.81
11 -0.81
12 -0.81
13 0.27
14 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.27
2 -0.65
20 0.27
21 0.33
22 0.33
23 0.33
24 0.33
25 0.66
26 0.66
27 0.66
28 0.66
3 -0.65
4 -0.65
5 -0.57
53 0.5
54 0.5
55 0.5
56 0.5
6 -0.57
7 -0.57
8 -0.57
9 -0.81

>  <PUBCHEM_PHARMACOPHORE_FEATURES>  (1) 
16
1 1 acceptor
1 10 cation
1 11 cation
1 12 cation
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 1 5 25 anion
3 2 6 26 anion
3 3 7 27 anion
3 4 8 28 anion

>  <PUBCHEM_CONFORMER_ID>  (1) 
0001DBF100000001

>  <PUBCHEM_MMFF94_ENERGY>  (1) 
66.0971

>  <PUBCHEM_FEATURE_SELFOVERLAP>  (1) 
81.461

>  <PUBCHEM_SHAPE_FINGERPRINT>  (1) 
17492 54 18333724693870338575
17980427 23 16528298263190746473
18981168 100 17461433908410784666
20600515 1 17985797489266406110
20905425 154 17613968838947006417
238 59 18335128804900532511
2818148 4 17265851732221994454
3060560 45 18048558674169136745
35225 105 18193810709944461954
70251023 43 17477489703830063815

>  <PUBCHEM_SHAPE_MULTIPOLES>  (1) 
509.35
4.61
4.59
2.75
0.08
0.16
0.06
-0.05
1.45
-0.01
1.45
-0.05
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>  (1) 
1010.424

>  <PUBCHEM_SHAPE_VOLUME>  (1) 
296.6

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>  (1) 
10.4

$$$$
