11683556
  -OEChem-04252409123D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6882   -0.7294    2.8816 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -2.6662    0.2816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4182    0.2758    0.0149 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.1511   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.6322   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.2257   -1.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.2034   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.9762   -0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -0.5388    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.1698   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.6724   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.4155   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.5523   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.3815   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -1.0904    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    2.3491   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.7638   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0847   -2.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281   -1.8899    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    0.4242   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.3324    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    2.5632    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029   -1.4205    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.9563   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -1.2141    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    1.1627   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937    0.0775    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4941    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    3.4267   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    2.4486   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.2152    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.4777   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.0257   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -1.6498   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -2.4153    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.5072    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    1.8477   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    2.4801    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.9567    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    3.6081    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586   -2.0588    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    2.1676   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11683556

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.06
10 0.05
11 -0.2
12 -0.15
13 0.08
14 0.12
15 0.06
16 -0.15
17 -0.15
18 0.26
19 0.14
2 -0.19
20 0.69
21 0.12
22 0.28
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 0.19
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.37
35 0.15
36 0.37
37 0.15
4 -0.36
41 0.15
42 0.15
5 -0.57
6 0.31
7 -0.55
8 -0.71
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 6 8 11 15 19 rings
6 10 12 13 14 16 17 rings
6 21 23 24 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>
3

> <PUBCHEM_CONFORMER_ID>
00B246E400000001

> <PUBCHEM_MMFF94_ENERGY>
83.3186

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17417801878214266960
10299344 5 17458629986768031699
10411042 1 18266459811811626740
11524674 6 17703788116220789391
11719270 70 18060137626631606895
11991303 11 14201407109738765201
12166972 35 18040439888731418445
12236239 1 18272652368277811113
125118 31 11023838262379326931
12616971 3 18130497604580001117
13533116 47 18272651259822905616
13685833 64 18410576162720982254
13782708 43 18187363251258622267
14211702 104 18262805197684315963
14341114 176 18409171034728115853
14347332 77 17677041348448579733
14347424 109 18343861121679393576
15183329 4 18333452023956438179
15348495 7 17560509703157834731
15419008 42 17983854485043722485
15475509 35 17459170938114903920
1577012 14 18202281455152063181
17844677 252 18410299098976793685
17857418 61 18113896044052479731
18222031 100 18410862031997804538
1979834 28 17489873721930498078
20028762 73 18342739598297220438
20554085 129 11891627866699799118
21130935 74 18342177795542821619
21267235 1 18410578348927972740
21344244 78 17774995770453212928
21792934 111 17846772980499465625
23081809 10 17240767255208334301
23522609 53 17606708870906718229
23559900 14 18339356491961589449
23569943 247 17241596226925394323
239999 70 18343024389489330358
29717793 49 18202005421424234165
3004659 81 18333733511253574060
3411729 13 18337949125710376648
397830 11 17417233468208022931
4073 2 17823984630664974521
465052 167 18341615893613999294
5104073 3 18412266159712314681
59682541 52 14418133968488074802
59755656 215 18337393743009153039

> <PUBCHEM_SHAPE_MULTIPOLES>
515.38
20.85
2.4
1.43
32.87
0.64
-0.36
-6.6
-1.73
-2.36
-0.04
-3.74
-0.65
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.467

> <PUBCHEM_SHAPE_VOLUME>
290.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$