69491763
  -OEChem-04192419013D

 36 38  0     0  0  0  0  0  0999 V2000
    4.9993   -1.3091   -2.3324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4675    2.0756    1.4130 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    2.4145   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086    0.2868   -0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    0.2806    0.5905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -2.7965    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.0201    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -0.4426    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -1.5271    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -0.7614    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.8805    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956    1.1308   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -1.2477   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    0.0653   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    0.3512    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -2.9740    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.4233   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    1.1954    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -0.3534   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.2652    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.4909   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    2.9789   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    0.4396    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.7301    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -2.0696   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.0410    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.0743   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.8038    1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -3.9989    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.5557   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    3.0086   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    2.4064   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    4.0020   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    0.6152    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    1.2979    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0272   -0.4700    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69491763

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.41
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.1
16 0.47
17 -0.15
18 -0.15
19 0.18
2 -0.19
20 0.19
21 -0.15
22 0.28
23 0.28
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.6
6 -0.62
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
3 5 7 10 cation
3 6 7 16 cation
6 15 17 18 19 20 21 rings
6 6 7 8 9 10 16 rings
6 8 9 11 12 13 14 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
04245C3300000001

> <PUBCHEM_MMFF94_ENERGY>
98.6775

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17543909461396698771
10498660 4 18335977558662521701
10670039 82 17895766088660827836
12173636 292 18335414664717398039
12236239 1 17095519630285229402
12390115 104 18268156357937267785
12403259 415 18411139095600393269
12596602 18 16153716456739037056
12788726 201 16809566475848904274
12916748 109 18333733524170293488
13140716 1 18117281578457948225
13402501 40 18343299309749965336
13544592 145 18342184341109572670
13911987 19 16844173557388836152
14251757 17 18272935999037902304
15042514 8 18189902105222423291
15375358 24 18200876287855507858
15575132 122 17749393637683850877
18186145 218 18343588417104665296
200 152 16128381458562092482
20645477 56 18411701027614663720
20645477 70 17346888832177144014
21033648 29 18411407410760834313
21065201 7 18408605890046367394
21315764 268 18335128813348672300
221357 26 18060139808158325784
22224240 67 18409454696333609283
22393880 68 18341051826721297542
23366157 5 17534620413344453723
23402539 116 18339915030054858014
23536379 177 16558755594267299339
23557571 272 18196091260111120650
23559900 14 18272093820860904110
3298306 158 18270967847455146382
3545911 37 18342459257528888264
495365 180 17704064106460562578
5104073 3 18115868495431087761
5281201 14 18272940427291882124
5283173 99 18413107264864964744
59755656 215 18339648849741726527
633830 44 18129937879999669876
9709674 26 18200317748707100382
9981440 41 18186516584197384995

> <PUBCHEM_SHAPE_MULTIPOLES>
441.24
12.91
2.75
1.28
3.41
0.35
0.56
-5.54
1.77
-1.52
0.11
1.71
-0.23
2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.215

> <PUBCHEM_SHAPE_VOLUME>
243.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$