69756297
  -OEChem-04242422113D

 63 66  0     1  0  0  0  0  0999 V2000
   -6.7030    2.7066   -1.5178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    1.2482   -2.3020 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.2475   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0100    1.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.8755    2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -2.1739   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    1.4149   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -3.8766    0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.3308   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634   -2.5240    0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    1.4702   -0.9998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4466    2.6616   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    2.7290   -2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    2.7350   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.5312   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    1.0835    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.6723    3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.7740   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -0.7070    3.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.7341    3.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    0.6530    3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.6014   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.9829   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -1.6456   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -3.0166   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -2.8714   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.5381   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -3.6484    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -2.7063   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.3060   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    1.0972   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.1462    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196    1.7286   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    0.7775    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0597    1.5688    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    1.6174   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    3.5911   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.5965   -2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    3.6332   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.8717   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    3.6574   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037    2.7354   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    0.6039   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.6007    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.1146    4.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -0.7212    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -1.4094    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.6821    4.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    2.7412    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.6346    4.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.4035    4.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    1.6267    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -0.0767    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.3428   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -3.9560   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    0.0285   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -4.4620    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -2.7969   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -2.0360   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -3.6992   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.4523    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    0.6561    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    2.0554    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
  9 56  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69756297

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
11
24
35
99
110
59
43
44
49
41
75
109
17
105
56
97
87
77
20
91
70
98
39
54
37
53
82
58
104
63
60
6
100
16
108
68
95
76
64
62
32
12
50
65
23
103
38
2
66
22
13
107
21
85
34
45
106
51
71
40
111
101
112
10
84
31
86
27
90
48
42
93
47
36
80
81
30
73
61
79
52
69
8
67
25
3
92
7
83
55
89
26
28
102
14
88
96
57
9
74
94
29
46
15
19
72
18
5
33
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.62
11 0.58
15 0.3
16 0.78
17 0.28
18 0.08
2 -0.19
22 -0.15
23 0.08
25 -0.15
26 0.31
27 0.41
28 0.47
29 0.28
3 -0.36
30 0.1
31 0.19
32 -0.15
33 0.18
34 -0.15
35 -0.15
4 -0.43
5 -0.57
54 0.15
55 0.15
56 0.4
57 0.15
6 -0.36
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.62
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 8 10 28 cation
3 9 10 27 cation
4 17 19 20 21 hydrophobe
6 18 22 23 24 25 26 rings
6 30 31 32 33 34 35 rings
6 7 11 12 13 14 15 rings
6 8 10 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0428658900000001

> <PUBCHEM_MMFF94_ENERGY>
122.741

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.997

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 10087344686835094053
11115154 58 17057814996983107999
11578080 2 18267325255204234799
11763715 3 17042571771682649090
1200032 147 18042427805374551092
12107183 9 18187355537528714790
13726171 33 18122077651772544473
13965767 371 17748821938375268725
14068700 675 17557150497877719614
14114206 34 17200831927477561096
14347329 18 18268716180515791272
144659 39 17822008727092983897
14848178 96 18413392016743083437
15968369 153 16199889284054680379
17921350 177 17750216071885476741
20775438 99 15050861192918499349
21033648 29 18114467760725073493
22122407 14 17911821080826432505
23559900 14 18341616983844849374
244849 19 17315388966312790690
24941158 1 17532958016023560659
27425 322 17458913754819344116
513532 50 15338823266715349184
5252454 2 18272096019594171779
550186 83 17458624475755493684
57527295 17 17489595583795313975
57527573 199 17917414467573708672
5951187 136 17604991412685863765
6086070 43 17203327849026612326
7808743 9 18263934404504492565

> <PUBCHEM_SHAPE_MULTIPOLES>
671.48
12.38
4.24
3.39
18.13
2.91
3.74
-11.81
-3.97
-1.25
-2.05
-3.39
-1.96
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1436.789

> <PUBCHEM_SHAPE_VOLUME>
374.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$