23551852
  -OEChem-05092405553D

 69 72  0     1  0  0  0  0  0999 V2000
   -3.7124   -0.8948   -3.3921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -1.6702   -1.5729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.1620    2.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    4.4689    1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -2.1816    1.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    3.1433    1.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -4.7206    0.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    0.9763    0.9023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2099    0.0406    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    2.3594    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.3200    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.3051    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7363   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -3.2615    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    3.2771    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    1.9011    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -3.6406   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -4.1669    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    3.7759    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    0.0294   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.0284    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -5.5806    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.5773   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.5799   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -0.6376    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.9134   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    2.3518   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.6243   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.9374   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.4824   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.7956   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.0680   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.2961   -3.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    0.3525    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.0625   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.4726    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    2.9522    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872    2.2338   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.8181    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.1621    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.9416   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -3.3086   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -3.8602    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.8380    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    3.8262    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    3.8570    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    1.3406    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.0016    4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -3.0393   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -4.0670   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -4.9824    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.5998    2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.2871   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.1665    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -5.0349    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -6.4107    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -6.0273   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    3.6003   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    4.4433   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.8914    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    1.9464   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    2.4887    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.8232   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.0899   -3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.3467   -4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -0.7499   -4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.8616    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    0.5728    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.7290    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23551852

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
82
28
21
92
31
35
49
88
11
16
57
70
68
25
7
89
15
94
18
22
78
64
79
75
85
39
29
4
67
69
24
44
76
12
74
90
77
42
84
50
53
58
71
8
23
65
36
54
30
1
48
81
72
38
96
63
73
19
13
43
47
37
51
33
80
59
95
56
2
93
87
27
60
91
9
55
41
86
26
34
20
45
62
14
61
32
46
10
3
6
40
66
17
52
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.3
11 0.27
12 -0.14
13 0.27
14 0.27
15 0.3
16 0.28
17 0.27
18 0.27
19 0.57
2 -0.18
20 -0.15
21 -0.15
22 0.27
23 0.2
24 0.18
25 -0.15
26 0.18
27 -0.14
28 -0.15
29 -0.15
3 -0.56
30 -0.14
31 -0.14
32 -0.15
33 0.14
34 0.14
4 -0.57
5 -0.81
53 0.15
54 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.81
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 cation
6 12 20 21 24 25 26 rings
6 27 28 29 30 31 32 rings
6 3 6 8 10 15 16 rings
6 5 7 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_CONFORMER_ID>
01675F6C00000005

> <PUBCHEM_MMFF94_ENERGY>
90.8164

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18341059609155058761
10721379 63 18410285913880524909
11285246 1 18125458633147993863
11513181 2 16178764040368545494
12156800 1 16195595669483395892
13149001 5 17979927325371399729
133893 2 17679605362420204714
13642711 20 18267318701353439415
13911987 19 18116166613020857156
14114206 34 17903681528577739700
14114207 22 17460006601438566650
15403338 16 16236798609013289545
15876981 60 17541387834684080542
16993438 75 16903829926695065324
19319366 153 18340481291861335127
20775438 99 17696748131365550630
21716022 299 18337383851519998959
25223398 141 17535465156291848339
27425 322 17689413307304655741
3027735 51 18262243217992550532
3380486 77 18261965145162824868
3504750 166 16456277524167504922
35225 105 17538318367522693758
3797600 57 13470417686116821508
44802255 64 16517682354207426342
45266715 3 18339089276207639310
463206 1 18410299111571571226
57527452 28 18041824204299036888
6669772 16 17979618354029955912
86090 222 17903656403398852699
9925002 15 17907016170986776209

> <PUBCHEM_SHAPE_MULTIPOLES>
676.76
8.46
6.42
3.32
10.99
5.87
-1.71
3.45
-5.44
-7.75
4.08
0.06
-0.44
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.225

> <PUBCHEM_SHAPE_VOLUME>
386.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$