11415814
  -OEChem-04202406193D

 29 31  0     0  0  0  0  0  0999 V2000
    1.9198   -3.4258   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.3984    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0409    0.4381   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.9427   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.7944   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.5011   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1263   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    0.0139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6700   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.4610   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.9306   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.6111    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    0.5292    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.7969    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.3400    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.1594    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    1.4972    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.0370    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.3103   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    1.8889   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.3575   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.9263   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -1.5833    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    2.6842    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    2.2436    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -2.1806    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    2.4802    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.9030    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -0.5472    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11415814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.6
5 0.1
6 0.03
7 0.1
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 4 5 6 7 9 10 rings
6 5 6 11 12 13 14 rings
6 8 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00AE310600000001

> <PUBCHEM_MMFF94_ENERGY>
69.0738

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338020516624550
10608611 8 18336543824768084205
10616163 171 18339643442515381999
10693767 8 17987521416579108710
10967382 1 18410856538397198086
11471102 20 18411136918178256382
11578080 2 16879898639357097798
12107183 9 17621323438092426177
12236239 1 17775003475275913645
12403259 415 18336536192384852692
12592029 89 18410012126520968402
12644460 14 18334859368337650170
12730499 353 18409176510373678979
12788726 201 17202771384906344817
13009979 54 17414156802650326394
13140716 1 18338227293081636858
13836976 161 18335143107073024172
138480 1 17906170650882915650
14341114 176 18410018710605365651
14790565 3 18337397140360153468
15196674 1 18410855481602998274
15442244 35 18051976922359375667
15536298 74 18341896246918456110
15927050 60 18410291458942858138
17492 89 18339361856033259803
18681886 176 18339919424392081344
19784866 9 18412542094038573882
200 152 18131349722197505729
20645477 56 18187363199866649461
20645477 70 18200878370202795583
21054139 6 18271232936962616359
21267235 1 18411427214812051663
21421861 104 17897723154749039282
21524375 3 18342741861881524710
21709351 56 18409441518313667965
221490 88 18337118873333564275
23366157 5 18042128665513771866
23402539 116 18272082842022558765
23402655 69 18343582953610904557
23559900 14 18410571786149320787
335352 9 18410857677296696510
33824 294 18409449159319151226
34934 24 18412259528351569103
350125 39 18409449219596587828
351380 180 18410291440791382248
3545911 37 18409449185246937669
4072396 5 18336816525342893770
4214541 1 18410856564351865029
42630746 31 18341895169177102974
474 4 18334017215307924256
4990 188 18060427919228429892
5104073 3 18263087622169968211
542803 24 17385725811298978493
543358 83 18269278967175864563
58051976 378 18341895181998513015
59755656 215 18408605833631355630
6138700 20 18338521833871581926
633830 44 18342736359980731892
7364860 26 18340206276367367350
77779 3 18410856564261921413
8272917 22 18412266099245304718
9709674 26 18409173194954559251
9999458 23 18334576863085441150

> <PUBCHEM_SHAPE_MULTIPOLES>
380.23
10.98
2.55
0.61
5.97
1.88
0
-3.55
0
-1.97
0
-0.02
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.943

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$