69925679
  -OEChem-05102400563D

 34 36  0     0  0  0  0  0  0999 V2000
   -7.0814   -0.3312   -0.1215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.3298    0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -2.2921    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    1.9234   -0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    0.3889   -0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    0.0594    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -0.4356   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2527    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.8939    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.1342   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.1167    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.5041    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.7693   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.6184   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.4343    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -0.2354   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    1.0949    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422   -0.5749   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4132    0.0904   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.6151   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -3.6057    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.9924   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    2.1922    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.1403    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -2.5035   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    2.2172    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.7625   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -1.6099   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    1.6209    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -1.3605   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399    2.4491   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -4.3074    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -3.8449    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.7557   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  2  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69925679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
47
64
26
32
37
41
62
36
66
44
20
34
39
61
43
56
50
19
4
46
49
63
59
58
71
38
14
30
22
70
31
60
15
29
35
28
9
67
65
7
40
11
13
33
18
12
21
8
73
25
24
72
69
2
48
52
45
57
68
27
3
42
51
55
53
6
17
5
16
23
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.42
11 -0.15
12 -0.15
13 -0.14
14 0.16
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.36
20 0.47
21 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.62
5 -0.62
6 0.08
8 0.08
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 4 5 20 cation
6 13 15 16 17 18 19 rings
6 4 5 7 9 14 20 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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_CONFORMER_ID>
042AFB2F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.1271

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261110763949309232
10411042 1 17832987140460052010
10595046 47 18343584040380425393
10693767 8 18058173817698227838
11545043 162 14045731665177669839
11578080 2 16413491562722696138
11796584 16 14549017693295207900
12107183 9 17478336331977854393
12236239 1 18060422391352591449
12730499 353 18334862714022266906
12788726 201 17346321428300335099
13167823 11 18272651216941654781
13540713 4 18054238902158156000
13583140 156 16515403005708613280
13631057 29 18271521018247718319
13836976 161 18333455348065920598
14341114 328 18343862208511672279
14528608 73 18411136939500352453
14617045 38 18412265039174346527
14790565 3 18412268336923389265
15537594 2 18131063840774552631
15885798 251 10087647000580998874
16993438 75 18116438240155575547
17834072 33 18273213101643141781
19141452 34 9151166545755738569
200 152 18201720643491267217
20028762 73 18272084938521318678
20645477 70 18262234413367427794
21054139 6 18341043099215896119
21065198 48 18272089336820225249
21267235 1 18272657839691554445
21344244 181 17775018872760908606
21521721 280 18341055210775452473
21623969 137 18334587853912325299
2297311 6 16702026379062322913
23402539 116 18272368668149604932
23402655 69 18343864394301898628
23558518 356 17539404745372450808
23559900 14 18338509859428829897
335352 9 18409454687849052526
34797466 226 16415201216966931936
3545911 37 18407760352555980421
42630746 31 18411136918357649886
4325135 7 18413671313833920917
474 4 18334297595115642108
474229 33 18335139808100537563
5486654 2 18410577318046228901

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
14.52
2.32
0.83
11.15
2.11
-0.06
-3.58
-2.07
-1.89
0.34
0.5
0
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.135

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$