DOTA-p-Toluene isothiocyanate
                    3D
 Structure written by MMmdl.
 71 72  0  0  1  0            999 V2000
    1.8258    4.7128    0.8072 O   0  0  0  0  0  0
    2.4635   -0.3925    3.3453 O   0  0  0  0  0  0
   -5.9562    2.1638   -1.3010 O   0  0  0  0  0  0
   -4.1565   -0.8976    2.1582 O   0  0  0  0  0  0
    3.2880    4.6897   -0.9337 O   0  0  0  0  0  0
    0.8840   -0.9053    4.8980 O   0  0  0  0  0  0
   -4.8952    3.7587   -2.5256 O   0  0  0  0  0  0
   -4.1410   -3.0146    2.9872 O   0  0  0  0  0  0
    0.6994    2.5301    0.1891 N   0  0  0  0  0  0
    1.1370   -1.2659    1.3722 N   0  0  0  0  0  0
   -2.9254    1.6886   -1.0632 N   0  0  0  0  0  0
   -2.0181   -1.7746    0.6208 N   0  0  0  0  0  0
   -0.8341    2.7276    0.1220 C   0  0  0  0  0  0
    0.5738   -2.1514    0.2308 C   0  0  0  0  0  0
   -1.4938    2.2660   -1.2014 C   0  0  0  0  0  0
   -0.8405   -2.7572    0.4367 C   0  0  0  0  0  0
    0.6999    0.2187    1.3884 C   0  0  0  0  0  0
   -2.1813   -0.7493   -0.5207 C   0  0  0  0  0  0
    1.1920    1.0614    0.1891 C   0  0  2  0  0  0
   -3.0774    0.4499   -0.1452 C   0  0  0  0  0  0
    1.3173    3.2391   -0.9276 C   0  0  0  0  0  0
    0.8046   -1.8794    2.6547 C   0  0  0  0  0  0
   -3.8145    2.7412   -0.5803 C   0  0  0  0  0  0
   -3.2592   -2.5315    0.7564 C   0  0  0  0  0  0
    2.2661    4.2738   -0.3993 C   0  0  0  0  0  0
    1.3440   -1.0324    3.7689 C   0  0  0  0  0  0
   -4.9048    2.9742   -1.5838 C   0  0  0  0  0  0
   -3.8887   -2.2261    2.0832 C   0  0  0  0  0  0
    2.6920    1.0614    0.1891 C   0  0  0  0  0  0
    3.1920   -0.3528    0.1891 C   0  0  0  0  0  0
    2.8562   -1.2085   -0.8533 C   0  0  0  0  0  0
    3.3195   -2.5189   -0.8533 C   0  0  0  0  0  0
    4.1185   -2.9735    0.1891 C   0  0  0  0  0  0
    4.4543   -2.1177    1.2315 C   0  0  0  0  0  0
    3.9910   -0.8073    1.2315 C   0  0  0  0  0  0
    4.6052   -4.3500    0.1891 N   0  0  0  0  0  0
    5.3062   -4.7055    1.1286 C   0  0  0  0  0  0
    6.1999   -5.0269    2.4025 S   0  0  0  0  0  0
    2.4304    5.3622    1.1283 H   0  0  0  0  0  0
    2.7925    0.1362    4.0542 H   0  0  0  0  0  0
   -6.6342    2.3198   -1.9384 H   0  0  0  0  0  0
   -4.5517   -0.7188    2.9962 H   0  0  0  0  0  0
   -1.0619    3.7852    0.2666 H   0  0  0  0  0  0
   -1.2876    2.2423    0.9833 H   0  0  0  0  0  0
    1.2547   -2.9970    0.1171 H   0  0  0  0  0  0
    0.6360   -1.6368   -0.7271 H   0  0  0  0  0  0
   -1.5210    3.1149   -1.8870 H   0  0  0  0  0  0
   -0.8663    1.5416   -1.7176 H   0  0  0  0  0  0
   -1.0622   -3.4016   -0.4159 H   0  0  0  0  0  0
   -0.8121   -3.4259    1.2989 H   0  0  0  0  0  0
    1.0747    0.6775    2.3050 H   0  0  0  0  0  0
   -0.3810    0.2790    1.4681 H   0  0  0  0  0  0
   -2.5579   -1.2379   -1.4208 H   0  0  0  0  0  0
   -1.1968   -0.3796   -0.7850 H   0  0  0  0  0  0
    0.9119    0.5878   -0.7499 H   0  0  0  0  0  0
   -4.1199    0.1269   -0.1462 H   0  0  0  0  0  0
   -2.8813    0.7473    0.8850 H   0  0  0  0  0  0
    0.5437    3.7253   -1.5220 H   0  0  0  0  0  0
    1.8627    2.5305   -1.5508 H   0  0  0  0  0  0
    1.2474   -2.8740    2.7073 H   0  0  0  0  0  0
   -0.2784   -1.9583    2.7499 H   0  0  0  0  0  0
   -3.2465    3.6610   -0.4408 H   0  0  0  0  0  0
   -4.2540    2.4380    0.3700 H   0  0  0  0  0  0
   -3.0430   -3.5980    0.6937 H   0  0  0  0  0  0
   -3.9444   -2.2520   -0.0439 H   0  0  0  0  0  0
    3.0553    1.5753    1.0791 H   0  0  0  0  0  0
    3.0553    1.5753   -0.7009 H   0  0  0  0  0  0
    2.2341   -0.8546   -1.6648 H   0  0  0  0  0  0
    3.0581   -3.1852   -1.6648 H   0  0  0  0  0  0
    5.0764   -2.4716    2.0430 H   0  0  0  0  0  0
    4.2524   -0.1411    2.0430 H   0  0  0  0  0  0
  1 25  1  0  0  0
  1 39  1  0  0  0
  2 26  1  0  0  0
  2 40  1  0  0  0
  3 27  1  0  0  0
  3 41  1  0  0  0
  4 28  1  0  0  0
  4 42  1  0  0  0
  5 25  2  0  0  0
  6 26  2  0  0  0
  7 27  2  0  0  0
  8 28  2  0  0  0
  9 13  1  0  0  0
  9 19  1  0  0  0
  9 21  1  0  0  0
 10 14  1  0  0  0
 10 17  1  0  0  0
 10 22  1  0  0  0
 11 15  1  0  0  0
 11 20  1  0  0  0
 11 23  1  0  0  0
 12 16  1  0  0  0
 12 18  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 20  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 29  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 25  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 26  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 27  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 28  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 70  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 37 38  2  0  0  0
M  END
> <s_m_entry_id>
84

> <s_m_entry_name>
Conformer3D_COMPOUND_CID_121841.1

> <chiral flag>
0

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
Conformer3D_COMPOUND_CID_121841.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
121841

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
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>
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>
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>
0001DBF100000001

> <PUBCHEM_MMFF94_ENERGY>
66.0971

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.461

> <PUBCHEM_SHAPE_FINGERPRINT>
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>
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>
1010.424

> <PUBCHEM_SHAPE_VOLUME>
296.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

$$$$
