45257819
  -OEChem-04182420283D

 28 29  0     0  0  0  0  0  0999 V2000
    5.1223    2.7159   -0.3809 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -2.9309    0.3745 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -0.2586   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718    0.3850    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.2850    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -0.3038   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.4780    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -0.4903   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.9938    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    1.3815   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.1990   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.1764    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.0799    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    0.7883    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.2172   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.9669    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.0385   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.0535    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    0.2365    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    1.5002    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.4987   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -1.8621    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.3791   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.5129    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -2.0738   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.8203    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -1.7589   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -1.2061    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  3  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  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 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.11
12 0.11
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.07
19 0.48
2 -0.11
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 -0.56
5 0.03
6 0.03
7 -0.18
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
02B2945B00000002

> <PUBCHEM_MMFF94_ENERGY>
49.834

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18048314450061735930
10595046 47 18341331175504190197
10912923 1 18130791157083901547
11796584 16 17846500360975224846
12107183 9 17837214770608893472
12236239 1 18412825807036052421
12730499 353 18260556653677036258
12788726 201 17560812004356740825
12916748 109 15430032149790490964
13167372 99 18342178804812669913
13167823 11 18342174466352264830
13533116 47 18412543189028627834
13785724 45 17766285271460245534
13955234 65 18335134294227667258
14251764 18 18272650129940473523
14341114 176 18335425672960969057
14461889 52 18115870874294324098
14528608 73 18341334500104523492
15183329 4 18060142033515640617
15250474 111 18200296818830950694
17834072 33 18413388760878304604
17844677 252 18336551512327098845
18335252 98 18261961868397962987
19427546 62 18189338038650701610
19489759 90 15626508281242709307
20157964 124 18408605872338886472
20281389 69 18335420162797964437
20612939 158 18408327700730142108
20645477 70 18335137553781024122
21033648 29 17023171739138869949
21065198 48 18342743974725879209
21267235 1 18412269402491574798
21344244 78 18198607870966180200
220451 1 18201721777726493703
23081809 10 18060134345698033255
23402539 116 17775278379343084413
23402655 69 18341611572628693606
23522609 53 17915765191827394841
23536379 177 18410573968609859651
23557571 272 14620802573957671203
23559900 14 18059003003608989961
239999 70 18272376361005744694
29717793 49 17989492918025319700
300161 21 18342735247378596765
3004659 81 18201441342158385294
3014965 18 18262512594389123871
335352 9 18409172113292265694
34797466 226 15984827085841334288
3545911 37 18410575093263569509
4073 2 18115029722092588386
4214541 1 18342175553226761097
474 4 18116153453642358772
5104073 3 18342458144631277443
5281201 14 17822007575951785846
542803 24 18408602582425482341
54446538 1 18412546496195799561
59755656 520 17748824138063746755
6025842 7 18409732863816307830
67856867 119 18271519909549998680
77779 3 18411700988864901827
8272917 22 18411702080419961806
90127 26 17822295639129155889
9971528 1 17967534575454448428
9981440 41 17473258155209228321

> <PUBCHEM_SHAPE_MULTIPOLES>
392.05
16.66
2.27
0.74
15.87
0.4
-0.01
-2.04
-0.08
-5.13
-0.01
0.2
0.03
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.771

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$