352400
  -OEChem-10101915103D

 27 28  0     0  0  0  0  0  0999 V2000
    2.2465    2.8368    0.9101 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -1.7956    0.6904 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    3.4094   -0.6457 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -0.5528   -0.0856 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -2.4209    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.8621   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.2463    0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.2299   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.0896    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.6966   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -1.1061    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.1159   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.1352    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -1.1437   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -0.6363    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    1.5856   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.7095    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.9433    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.3354   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.2920   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    1.1615    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.8141   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.0056   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497    1.0778    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    1.7555    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -2.3037   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.5685    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
352400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
5
13
6
15
8
11
10
7
14
9
12
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.54
11 0.08
12 -0.15
13 0.11
14 -0.15
15 0.11
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 0.11
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.11
4 -0.11
5 -0.53
6 -0.57
7 -0.55
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 donor
1 6 acceptor
1 7 donor
6 8 11 12 15 16 17 rings
6 9 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0005609000000004

> <PUBCHEM_MMFF94_ENERGY>
60.8021

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339633560327955728
10319926 262 18337095809717218914
10366900 7 17967533497106251962
10411042 1 18191309493412877851
10608611 8 18412259545214738741
11315181 36 17821451269896098030
11646440 116 17846500340122231170
12107183 9 17684357365644030618
12236239 1 17313105254749736030
12403259 226 18411978087676594033
12403259 415 18201432593188723256
12507557 5 18202002127073652344
12507560 40 18412542141288598980
12596602 18 16443635695651635009
13073987 5 18261388919449329682
13402501 40 18340764845317068276
13583140 156 18343015584231204919
14341114 176 18411141380686388672
14466204 15 18338792313193412216
14866123 147 17047402501846602066
15042514 8 18192153909378762739
15196674 1 18411699893922918248
17804303 29 18410014342407399853
17844677 252 18335427880516448828
19433438 28 18411135857110376864
200 152 17632857524999005779
20510252 161 18411982455969213409
20645477 56 18336829702128425781
20645477 70 17489312928172284070
21033648 29 17988063539861006272
21065198 57 18410572898788469362
21065199 12 18411135848594249688
21267235 1 18409737282678311274
21279426 13 18196657289782875246
21315763 129 18409728469663752820
21421861 104 17461430331483782146
21709351 56 18272644667100672132
21792934 111 18336829784376279041
221357 26 18413668023794097809
221490 88 18339646758340261352
22182937 141 18269559347564363913
2297311 6 18409176518841865463
23402539 116 18272644645240700629
23557571 272 18411426098210355748
23559900 14 18411975875404082569
3004659 81 18261960631785199494
350125 39 18411423942121143437
351380 180 18412823607648838891
3545911 37 18341895186404184914
4214541 1 18410293596864932305
5104073 3 18411134693174207786
6327066 14 17825379675304946781
7495541 125 18411140272706009144
77779 3 18409167701405855926
9709674 26 18413111675189924207

> <PUBCHEM_SHAPE_MULTIPOLES>
418.64
13.49
3
0.81
8.8
2.21
0.06
-2.59
0.69
-3.18
0.09
-0.09
0.17
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.502

> <PUBCHEM_SHAPE_VOLUME>
255

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$