51361203
  -OEChem-04232417113D

 36 38  0     1  0  0  0  0  0999 V2000
   -6.2023   -1.8662    0.7869 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    3.0923    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    0.3559   -1.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.8670   -0.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.3246    1.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.1833   -0.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    2.7055    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0292    1.2978    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.9702   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.4735   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.7881    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.4092   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -2.1100    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    0.9220   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -2.7200   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -3.0663    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.2501   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -0.6879   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    0.5570    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3188   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -0.0738    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -1.0118    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    3.3599    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    2.7639   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    4.0195   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    1.4326   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    2.6174    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -1.1380   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.3890    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    4.0314    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -3.4832   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -4.0935    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -0.9374   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    1.2562    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -2.0466   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470    0.1712    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361203

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
16
37
26
28
21
22
32
29
30
34
20
10
7
3
33
12
23
14
27
18
25
9
36
17
11
5
8
15
31
35
19
24
13
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.11
10 -0.15
11 0.23
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.11
26 0.27
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 -0.57
6 -0.73
7 0.46
8 0.01
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 6 donor
3 4 5 8 cation
5 4 5 8 10 11 rings
6 10 11 12 13 15 16 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030FB5B300000002

> <PUBCHEM_MMFF94_ENERGY>
41.9499

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.854

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18339641148713118111
11140007 195 16630259029859795340
114674 6 18261106430327658971
11578080 2 17915717826548318120
12107183 9 18198073478234823297
12403259 327 15051728690032948439
12506688 2 18408602543834028192
12553582 1 18339353080971533774
12633257 1 16559031606140905699
12778500 126 18271825522822746473
13103583 49 18128271012272312851
13533116 47 18340209717237304979
13583140 156 18198614618349661189
13911852 28 18339080385224695167
14251731 5 18337671914649350839
14251764 30 18270132192605678622
14341114 176 18202290220890507867
14767858 380 18189354454253272966
14863182 85 18118683455472587468
15142526 21 16980105204630744769
15635459 17 17967810600186082715
15664445 248 16805603706649931181
17818456 19 18130797716132608593
1813 80 18341626883833656773
20291156 8 18339641131579642996
20645477 70 18042400399667828269
20715895 44 9943538370994407927
21521721 280 18195251242292603632
21731516 1 18339350864826112876
2255824 54 18265331905190108684
22950370 63 18338808805440833414
23379529 103 18054234224306638678
23466295 7 17549551704051022806
235170 7 16370729201227763998
23559900 14 18261108625799465801
3117164 225 18340496591098611801
31174 14 18339916103838983965
3421961 26 18410854390802780441
345986 75 18131915944852710321
3737641 26 18409735036568463238
46194498 28 17168429393074140911
465052 167 18343310270796700623
5309563 4 18409167671473687659
5486654 36 18338524023655504499
57527585 21 15577852615122609686
7097593 13 18201433726986021853
7970288 3 18338235946998691787

> <PUBCHEM_SHAPE_MULTIPOLES>
432.01
10.31
3.55
1.32
12.45
0.92
0.04
-9.55
-0.95
-3.52
-0.65
0.33
0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.645

> <PUBCHEM_SHAPE_VOLUME>
243.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$