11434448
  -OEChem-10101915213D

 39 41  0     0  0  0  0  0  0999 V2000
    3.2688    3.1068    2.3498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    4.4901   -0.5503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -4.4981    0.0628 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -1.3472    1.2494 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -1.4630   -0.9222 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -1.9756    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.6660   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    2.4067   -0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    1.7451   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -1.2382   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.6179   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.3461   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.1524   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.4657    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.8793   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    1.5942   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -2.2147   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -2.9668    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.8965    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    0.7491   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -3.5636    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -3.9397    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9169   -0.5913    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    3.8479   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    2.2371    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    2.0898   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.8338   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    0.2913   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.0097   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -1.9417   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -3.3538    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.4304    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.1834   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -0.1895    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -4.9908    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    4.1451   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    4.2414    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    4.2090   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.5387   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 26  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 34  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11434448

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
36
35
33
40
39
31
17
24
25
37
34
32
19
20
15
21
42
41
38
16
22
26
3
29
27
2
28
30
7
5
9
12
11
8
6
4
10
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.12
12 -0.09
14 0.11
15 0.72
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.19
22 -0.15
23 0.86
24 0.26
25 0.18
26 -0.15
27 0.18
28 0.37
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
35 0.15
39 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.55
8 0.31
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 acceptor
1 7 donor
1 9 acceptor
5 8 9 12 14 16 rings
6 10 11 17 18 21 22 rings
6 13 19 20 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AE79D000000001

> <PUBCHEM_MMFF94_ENERGY>
66.3811

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17405113693463719552
10439779 11 18124303909689773784
10498660 4 18193280916769528117
10670039 82 18262528103516524084
1100329 8 17906457623644137961
11582403 64 16986286534811389968
11725454 13 16842460548337402496
12403259 226 18264487274132818215
12788726 201 16963786292006029250
13140716 1 18191303986711117914
138480 1 18265616472775056188
13911987 19 17975122451432340813
13965767 371 17968646246293167796
14466204 15 18338510855697296520
14790565 3 17905339768427337917
15297060 5 17978814602725375780
16087824 20 17184753489550645996
17492 89 18336549322474396779
18681886 176 18196926682495128594
19930381 70 18409448115758292181
20567600 299 18197491818654526820
20600515 1 17765720113855749524
20775438 99 17613949155581719949
21065198 57 18265896857030345211
21133410 127 17967816032983499756
21860390 5 17983292625489585855
22149856 69 18264507238122427795
23558518 356 18335419011646372531
23559900 14 18335698278840756487
249057 3 17978508638197973605
345986 75 16595328430288438266
350125 39 18409172129659790326
57124632 79 18411692214679525312
6287921 2 18335143098124393519
6442390 28 18122352529963408838
6443956 14 18122907521601133790
6700243 42 16178246823986703940
7808743 9 17761214710553896876
84936 182 18341897398328199208
9709674 26 18335425617195511851
9981440 41 18192427687303762562

> <PUBCHEM_SHAPE_MULTIPOLES>
516.75
9.44
6.21
1.17
10.5
1.84
0.35
-4.86
0.44
-6.26
0.14
-1.24
-0.99
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.843

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$