49792093
  -OEChem-04262414163D

 36 38  0     1  0  0  0  0  0999 V2000
    4.3787   -3.4080    0.9578 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -2.5192   -1.3769 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9463   -0.1705   -0.4145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -2.1378   -0.8194 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502   -1.4640    1.2284 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    2.7506    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    0.9013    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    2.4793   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    1.5007    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3646    1.6535    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.2709   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.4702    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.6877   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    2.2458   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.4451   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.6335    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774   -0.8501    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.8530   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -0.4399   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    0.8814   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.1973    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.7875    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.0844   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -1.4047   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752   -1.0425   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.1821    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.2066    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    2.7944   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    2.4785   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -1.2531    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.1444    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    1.8743   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    1.4885   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -2.2282    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    3.3640    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    0.2308   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792093

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.01
11 -0.2
12 -0.14
13 0.05
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.18
25 1.16
27 0.27
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.34
5 -0.34
6 -0.68
7 0.03
8 -0.57
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 6 acceptor
1 6 donor
1 7 donor
3 7 8 10 cation
5 7 8 10 11 14 rings
6 12 17 18 22 23 24 rings
6 13 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02F7C45D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6752

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17319000651794911138
117089 54 17843135697187751350
11796584 16 18195810661634701716
11991303 11 17753042796634036357
12107183 9 18127699231872042593
12166972 35 18272374217442615081
12422481 6 17703790340654801807
12616971 3 16343980334224375445
12633257 1 16343980338223670740
13383661 66 16268289761212823014
13402501 40 18409451371132564462
13533116 47 18201438129064016273
13551218 46 18412260666765608023
13673619 4 18412548682808822428
13685833 64 18343021094832442424
13782708 43 18202278126404702655
13911852 28 18337948996016935955
13914758 101 17703511013705076977
13955234 65 18129372869111241744
14123256 34 18272094851273611198
14211702 104 18195246852899473559
14216079 64 18410571786882777583
14251740 57 18341609343435126322
14251764 30 18272373027667965782
14347332 77 18409724046042701221
14617045 38 18335706061036920194
14866123 147 17908138772459417353
14931854 50 17968946275787338814
15183329 4 18335138661829403785
15238133 3 10879694504518439794
15348495 7 12535336922182365511
15537594 2 18343863346715033230
1813 80 17313096471146431941
19784866 240 18412550907464686169
1979834 28 17060338483791145086
20403669 9 18412546483537608118
20567600 247 18409166614631690330
20567600 254 10159696872104042480
20645477 70 18341610438857865904
21033650 10 16443904938509064324
21130935 74 18129382756331243187
21150785 3 13984664789434157585
21267235 1 18260834830429950313
21279426 13 18335410232701564565
21641784 216 15502647170559672845
21682296 61 18413112753838359231
221357 26 18409450263347156034
2215653 11 18335976528349717133
22849339 104 16443638990292413795
22950370 63 18335423426419136940
23016692 55 18335707138936314780
23522609 53 18124066539542652601
23559900 14 18335698412143329633
239999 70 18188203312465305432
270888 7 7997388513733973646
2838139 119 7853574578204741922
2916195 48 9439401328696577965
3004659 81 18113900429852249130
3089732 80 18334298682038007811
33382 64 18413109459102421864
3421961 26 18412537722083996744
345986 75 17846495894430250784
3472631 163 11963402851151301234
34797466 226 16081093692407533343
4073 2 18265333004564080000
439807 62 18187366476257010554
46194498 28 17386006221329691244
465052 167 18131354103027276796
474 4 9295287257480997908
5104073 3 17989485191015658024
5372103 7 15503238833091862430
54039377 194 18200882756551549246
543368 44 11097853000194542927
57724786 102 11527646593618028570
59682541 35 18201705247273143282
59755656 215 18260259742719660863
636775 8 17986404296228899926
7970288 3 18057607552108993110
8863177 126 18341048600789264794
960060 61 18040720264322510236

> <PUBCHEM_SHAPE_MULTIPOLES>
480.58
17.54
3.12
1.12
12.94
0.56
0
14.34
-3.19
-2.9
0.28
-1.12
0.1
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.062

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$