51044478
  -OEChem-04192415373D

 36 38  0     0  0  0  0  0  0999 V2000
   -8.0563    0.1024   -0.2613 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.3204   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.6024    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.7361    0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -1.2809    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -0.6783   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.0615    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.3155   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.0372    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.1982    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -0.8785   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -2.3856   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -2.1482   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386    0.5279    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.5085    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.4106    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    1.5384   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -0.8091    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    1.4465   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247   -0.9010    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758    0.2268   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903    1.8779   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    1.7209    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.2032    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396   -3.3758   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -2.9763   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -0.2853    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    1.1457    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.5029   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    2.4968   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -1.7038    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093    2.3343   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -1.8566    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    2.4719   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    1.0873   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298    2.5342    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51044478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
4
11
2
5
8
7
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 0.12
12 -0.15
13 -0.15
14 0.46
15 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 0.11
22 0.28
23 0.27
24 0.15
25 0.15
26 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.03
5 -0.57
6 -0.55
7 -0.15
8 0.23
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
3 4 5 9 cation
5 4 5 7 8 9 rings
6 16 17 18 19 20 21 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
030AE07E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.7937

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187364350163342002
10411042 1 17835521523631656478
10595046 47 18341329994699355337
106641 1 17458628951111025785
10835480 77 18336259038714772261
10968037 39 18412542112020172663
11315181 36 18412546518778210673
11638347 137 16660358160954974232
11719270 70 18342167826676119418
12107183 9 17333937452574496051
12236239 1 18186236230090723114
12516196 113 18059851754109077049
12596602 18 17676485051663095104
12730499 353 18272936003301701582
14123256 10 18201719561111957705
14257110 125 18411139139219764828
15196674 1 18340486664585229971
15840311 113 17822295725978094420
15961568 22 18187086143905410932
18335252 98 18409453600885119067
19489759 90 17458063738458808849
200 152 17988920034118413139
20645477 70 18129098918605860495
21049683 271 18342737451404435825
21095086 128 15339119052802833965
21150785 3 17846780723576127813
21267235 1 18200879465551292023
220451 1 16988838363749721951
221357 26 17346882239297167936
22224240 67 17675923209347103026
23035841 295 10375872982907229421
23402539 116 18187359926758671839
23559900 14 18411410748725415529
300161 21 17603862274420633179
34797466 226 17989211429752211533
3545911 37 18413106148104564555
4073 2 18187651310246508155
4325135 7 18411417323966573485
4340502 62 16732980925697817946
5104073 3 18264774259958856203
5283173 99 18117552938903110989
5486654 2 18272933838257992995
5758199 1 18343866623495290683
59682541 35 18335424616662726531
59682541 52 17274835619222038766
59755656 215 18341898459243540070
59755656 520 17968089850222716498
67856867 119 18041848431972442917

> <PUBCHEM_SHAPE_MULTIPOLES>
432.01
20.48
1.94
0.7
2.77
0.43
-0.01
-9.3
-2.08
-1.74
-0.28
-0.12
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.427

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$