11624499
  -OEChem-04192400253D

 29 32  0     0  0  0  0  0  0999 V2000
    5.6920   -0.4805   -0.3572 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.5154   -1.3518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    0.5246    0.5604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.2158    0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.7726   -0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -2.2689    0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    3.0220   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    2.6956    0.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.4112   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    0.8420   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -0.9805    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942    0.3155   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.5657    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.0797    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -2.3344    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -2.1033    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.4338   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.6786   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9556   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.6874   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187    3.5396    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6571   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    1.3183   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -3.1558    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -3.1185    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    1.4232   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625   -1.4132    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -2.8443   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    4.5626    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  2  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11624499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 0.44
11 -0.02
12 0.05
13 0.13
14 0.05
15 0.04
16 -0.15
17 -0.15
18 0.86
19 -0.15
2 -0.34
20 0.11
21 0.37
24 0.15
25 0.15
26 0.15
28 0.15
29 0.15
3 -0.34
4 0.33
5 0.31
6 -0.57
7 -0.71
8 -0.57
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
3 4 6 15 cation
3 5 8 13 cation
3 7 8 21 cation
5 4 6 9 14 15 rings
5 5 7 8 13 21 rings
6 11 12 16 17 19 20 rings
7 4 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00B1603300000001

> <PUBCHEM_MMFF94_ENERGY>
44.773

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.394

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18268434546598845420
10906281 52 18340225019556778118
10967382 1 18410293652810147058
1100329 8 18268998596164881713
11578080 2 16986557980596561201
11680986 33 18194118753267008417
116883 192 18197787596094184718
12011746 2 18409726261860723911
12403259 226 18263076785909710695
12553582 1 18410851057955670426
12788726 201 18336543799045584730
12954195 1 18125741006405891670
13027679 85 18410293622608472884
13140716 1 18265052620556509218
138480 1 14951812344944047880
14115302 16 18041007262326561518
14223421 5 17687751953281694811
14787075 74 18334013904341819798
14790565 3 18265907855978133201
15196674 1 18336549433900407678
15848700 24 18342167882341161662
16728300 4 12246021199732989420
16945 1 18338800146918484155
17357779 13 18410564076725313668
200 152 17988923374912450990
20510252 161 18267304231692300634
20600515 1 18261972789660728047
21029758 11 18411695482774883205
21267235 1 18409740568265249010
21641784 216 18115606863182419684
221357 26 18337655457215452925
221490 88 18120658195351397251
2297311 6 18340219518263062278
23175994 123 18411706503713822750
2334 1 17832143101300412140
23352939 185 18273501169378678624
23402539 116 18343859991955269158
23493267 7 16370718210986045719
23557571 272 18270690758029648862
23558518 356 17976550412120555690
23559900 14 18267858561351115689
23566358 2 18193276295732825550
25147074 1 17898018932806043666
2748010 2 17903073678771694543
3084891 72 18335981991184828922
335352 9 18409731763602897919
34934 24 18410569600328036730
352729 6 17619059538944300296
532947 4 18054222408845916496
6438718 38 17773316734202653885
68521 5 18410862023423804572
7364860 26 18123754424162665899
7832392 63 18341330106010192059
81228 2 18266193733501277680
8809292 202 18260269680810039634
9709674 26 17976536436191804403

> <PUBCHEM_SHAPE_MULTIPOLES>
398.66
7.75
3.34
0.82
3.76
2.76
-0.1
-3.42
-1.26
-0.42
0.84
-0.36
-0.01
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.947

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$