90469697
  -OEChem-10091916383D

 44 45  0     1  0  0  0  0  0999 V2000
    4.4283    2.8546   -0.9535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3534   -1.5688    0.6813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -0.9984   -1.4155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -2.3585   -0.7217 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -0.4773   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    3.1806    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -4.0341    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.5102    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -2.5866   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.7473    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1696    1.8376    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    3.0951    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    1.9247    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.1048    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    0.5717    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.9495   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    2.9212   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -0.0632   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    4.1789   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.8101   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    1.6225    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.5031   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    4.0919   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.5385    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    0.4191   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -1.2222   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -5.1314    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -6.4070    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -1.8157    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0826    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.1577   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235   -2.9137   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -1.9137   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    5.0931   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    2.0873    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.8720   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    4.9453   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829    0.1779    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803   -0.0406   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -4.9640    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -5.2097   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -6.5782   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -6.3370    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -7.2684    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  2  0  0  0  0
  9 20  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90469697

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.34
11 0.09
12 0.08
13 -0.15
14 0.08
15 0.63
17 0.18
18 -0.14
19 -0.15
2 -0.34
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 1.16
27 0.28
3 -0.34
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
5 -0.43
6 -0.17
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 8 acceptor
1 9 acceptor
6 11 12 13 17 19 23 rings
6 14 18 21 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0564754100000001

> <PUBCHEM_MMFF94_ENERGY>
68.8759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17764827611758071682
10928967 22 18125176947465009055
10940486 97 16894000817346521382
1100329 8 17979066412584363008
11014199 57 18050002190754755531
12107183 9 18054244133170626921
12553582 1 18122067502996204696
12788726 201 16101913288946796656
12969540 37 18265894658139237940
13122387 1 18268425724704572387
1361 2 18266742574571508283
138480 1 18410573937959584470
14251757 5 16828422640471711630
14659021 117 17471277466879672018
14844126 61 16967168917474245458
14863182 85 18337954597103046628
15110567 62 18267022954415980217
152267 14 17762896567711485315
15483637 11 17113257200545736747
16992727 255 11990120382917616389
17138139 8 17339549806388143557
17974551 9 14256026178159961795
19319366 153 18198053879555018951
19930381 70 18410012135121322403
20028762 73 18272089452689383868
20764821 26 18337405936157445346
20775438 99 17615920562402696013
20775530 9 18200592480236743259
21133410 52 18268408270733610454
23559900 14 18411407398297574313
3882209 13 17687144674923637275
4573279 73 17903936457100455134
463206 1 18055348291509112277
5080951 261 15948229472323891938
5309563 4 18412545375467629271
7097593 13 18270972219552349417

> <PUBCHEM_SHAPE_MULTIPOLES>
526.93
9.24
8.06
1.09
8.58
8.43
-0.01
5.79
-1.11
-9.35
0.18
0.55
-0.15
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1110.944

> <PUBCHEM_SHAPE_VOLUME>
296.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$