60900
  -OEChem-04192403343D

 54 57  0     1  0  0  0  0  0999 V2000
   -1.4246   -0.4392    1.8339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -3.3316    0.4351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    3.1733   -0.4392 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.1111    1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    2.3236    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -1.8288   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -0.6793   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -0.2000    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.3263   -0.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0297    0.8641    0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3800    0.7965   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1487   -0.5285    0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2455    0.0866    0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2487   -1.6074    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    2.0896   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -1.7736   -0.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3447    1.6015    0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5944   -0.5553   -0.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1802    2.0774   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.4359   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    2.0364   -0.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3018    0.7885   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.6543   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.7271   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.7214   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910    0.8872    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654    0.1236   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.6238    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -0.3046    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.8488    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    0.7665   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -1.6122    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.4797   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    2.4007   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.9389    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.9531   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.8280   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.9544   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    2.2566    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.4177   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.3371   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -0.5032   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    2.0819   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    0.0268   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.7065   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -0.6540   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.7249   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.0664    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    2.2116    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    1.8469    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    0.4143    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    0.9963   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -2.5050    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.8849   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 48  1  0  0  0  0
  5 17  1  0  0  0  0
  5 49  1  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 54  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60900

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
12 0.29
13 0.34
16 0.29
17 0.28
18 0.28
2 -0.29
21 0.48
22 -0.28
23 0.45
25 -0.29
26 -0.14
27 0.34
28 -0.14
29 0.54
3 -0.34
4 -0.68
47 0.15
48 0.4
49 0.4
5 -0.68
50 0.15
53 0.15
54 0.4
6 -0.57
7 -0.68
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
5 9 10 13 15 17 rings
6 11 12 18 19 21 22 rings
6 18 22 25 26 28 29 rings
6 9 10 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0000EDE400000001

> <PUBCHEM_MMFF94_ENERGY>
105.1161

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.018

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530963605015257618
10675989 125 16679770845818643581
12107698 1 18408885139723544928
12236239 1 17632297908040406970
12403259 226 18410849979750366325
12403259 415 18343293765163470488
12403814 3 18272927250537628069
12422481 6 18341621395461739497
13140716 1 18191306198149322179
13224815 77 18335134310668973141
13402501 40 18411702088376523115
14223421 5 18263362491465916845
14341114 176 18411420617943004932
14790565 3 18408611361344403844
15042514 8 18263085590445370723
15196674 1 18411416249792342949
15209289 33 18408040710598659527
15788980 27 18410289220235073094
16945 1 18336250314892031615
17349148 13 17385443223904437705
1813 80 17386005109165133429
18608769 82 18335425707120676370
19591789 44 18409446964316367927
20028762 73 18342737472736925495
21033648 29 18335124402327484584
21267235 1 18408892836262546436
21279426 13 18195247716018614694
22182313 1 18058455309199744375
23402539 116 18342171185060424534
23522609 53 18120969228277546148
23559900 14 18341887546016334512
335352 9 18411138043211820471
3380486 145 17903089059113242883
3383291 50 18187075119041178922
350125 39 18410296899705449372
392239 28 18335149708680682723
469060 322 18263380139413235745
5104073 3 18341046410323990824
5265222 85 18269564982824765526
59755656 215 18334857182305005543
9709674 26 18339355400564700588

> <PUBCHEM_SHAPE_MULTIPOLES>
563.93
11.82
2.67
1.32
5.35
0.2
-0.12
-0.64
1.6
-0.82
0.03
-0.34
-0.14
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.524

> <PUBCHEM_SHAPE_VOLUME>
317.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$