44465
 OpenBabel05082101303D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.2906   -1.9995    1.2375 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    1.8231   -1.9718 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -0.9652    2.2242 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    3.4555    0.7075 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    2.3871    0.8910 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    2.9555   -1.0743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -3.3713   -1.2836 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.2457   -1.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011    0.8245    1.3515 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1855   -1.2850    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    0.1330   -1.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -2.3159   -1.2162 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5707   -0.1957    0.8493 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.0445   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.1655    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.1562   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.1239   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    1.0858    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -1.2359   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.1149    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    0.7905   -2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    2.4657    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -1.0500    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.5529   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -1.3011    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.3018    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.6253    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.9667    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -2.1698   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    0.2500   -2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    1.8737   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.5605   -2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -2.0235    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.8272   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
M  CHG  4   7  -1   9  -1  12   1  13   1
M  END
>  <PUBCHEM_COMPOUND_CID>
44465

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.52
11 -0.57
12 0.91
13 0.91
14 0.1
15 -0.14
16 0.13
17 0.1
18 -0.15
19 -0.15
2 -0.11
20 0.13
21 0.37
22 1.16
23 0.11
24 0.11
25 -0.15
26 -0.15
27 0.11
28 0.15
29 0.15
3 -0.11
33 0.15
34 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.52
8 -0.52
9 -0.52

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 10 acceptor
1 11 cation
1 2 hydrophobe
1 3 hydrophobe
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 acceptor
1 9 anion
6 14 15 16 18 19 20 rings
6 17 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000ADB100000002

>  <PUBCHEM_MMFF94_ENERGY>
193.3267

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.059

>  <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18201444689061165291
10165383 225 17561081393332663250
10863032 1 17242189047838027937
10906281 52 18266199278900415729
1100329 8 18266461094899026985
11578080 2 17828729010538998076
12236239 1 18260554441462728668
12422481 6 18194127308873537009
12553582 1 18341609351792991524
12633257 1 17917699232473911488
12788726 201 18338532888516132056
12930653 34 17983571910070112552
13009979 54 18262509399297524026
13140716 1 18269549610255643314
13583140 156 17458614597662729791
13965767 371 17837794239159918865
14142880 1 17827332429266493716
14178342 30 18046344124527922424
14223421 5 18048315544101256130
14341114 328 18334021583474216131
14787075 74 18113903809506390259
14790565 3 18198929026735164473
14955137 171 18340218478353546619
15209289 33 18114170909707706698
15375462 189 18261392299039718281
1601671 61 18271822206723014273
16945 1 18201997746180493708
17980427 23 17202471381092753533
1813 80 17749671784319421390
19319366 153 17970358237426224484
20028762 73 18187080659142854154
20600515 1 17988923422093508496
20691752 17 17972303285921985916
20715895 44 17827070702745199965
21033648 29 16988575601834873731
21421861 104 18045244660197541009
22112679 90 18268420407703793838
22182313 1 18125443012103921239
229495 10 17677041459927546732
23366157 5 17831577944014096781
23419403 2 18043505339749690653
23559900 14 17982466896594213133
23598288 3 18335688438796569926
2748010 2 17909836435618322829
3411729 13 17843404230773812640
34934 24 18195538210062682436
350125 39 17984997989705018894
392239 28 18122595453883565688
394222 165 17825984603661589533
4072396 5 18410579457588626209
427121 178 17632587015258697487
4340502 62 17386866078092764505
439807 62 17679027239339747363
465052 167 18261403294894845003
484985 159 15435067728679025922
7471813 234 17553459776128981151
9896288 288 18194958544222821202

>  <PUBCHEM_SHAPE_MULTIPOLES>
513.23
8.66
3.08
1.89
0.75
1.14
-0.55
-2.91
5.68
-0.19
-0.4
0.84
-0.18
-2.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1086.269

>  <PUBCHEM_SHAPE_VOLUME>
296.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
