69318487
  -OEChem-04192402433D

 43 44  0     0  0  0  0  0  0999 V2000
    0.2219    0.6504    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -0.4210    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -3.6743   -1.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -2.9446    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.2840    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -1.6232    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.8151    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    0.1199    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.9132   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.7341    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    0.9569   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.5582    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.1543    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1824   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -2.0699    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521    2.3484   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    3.1730    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    1.6083   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    3.5897    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.0250   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    3.0156   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -2.6789   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -3.0932   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    1.1610    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.2487   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204    1.5817    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    2.5575    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    1.4446   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    0.2436   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.6205   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.6078    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -2.8871   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.8552    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    2.3513   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.6861   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    3.0707   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    3.6264    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    0.8335   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    4.3606    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173    1.5774   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    3.3396   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -2.8864   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -3.9689   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 43  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  2  3  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69318487

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.42
12 -0.15
13 -0.15
14 -0.14
15 -0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.14
23 0.71
24 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
5 0.08
6 0.03
7 0.08
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 23 anion
6 14 17 18 19 20 21 rings
6 5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0421B75700000001

> <PUBCHEM_MMFF94_ENERGY>
71.4384

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410011061991824243
1100329 8 17907591224121601777
11370993 70 17909836762484340152
11578080 2 18113625590220352823
12173636 292 17834393801634176821
12422481 6 18116131394542452104
13540713 4 18260558840047732531
138480 1 18339933606479710874
14117953 113 18341046303762736926
14508225 48 17981613662823839454
14931854 50 18193306056109729542
14955137 171 17619949095549268771
15664445 248 18195811769267434418
167882 2 18410573998094531267
17980427 26 17896578662419940787
20554085 129 17987220296052402624
20612939 158 18338797811157875473
21279426 13 18340782532477423828
22393880 68 18198634404625378854
23419403 2 18042108895715732806
23559900 14 18341331102258287426
3298306 158 18340493386425059860
5265222 85 17902529408475758108
532947 4 18341060704576784742
5385378 56 18340219582291757689
59755656 215 18408887338900125932
9709674 26 17120589814196438948
9981440 41 18121498222092288714

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
11.12
5.41
1.06
14.52
1.99
-0.19
-9.22
-3.62
-7.01
-0.63
-0.22
-0.11
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.061

> <PUBCHEM_SHAPE_VOLUME>
253.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$