52095688
  -OEChem-05122418523D

 40 43  0     0  0  0  0  0  0999 V2000
   -4.7222   -4.8231    0.3295 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.0656    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.5850    2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    4.5273   -0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.7397   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    0.7385   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -0.0789    1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    3.0832   -0.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    1.3042    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    2.2074   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -0.4866   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -0.8095    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    2.3813   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.6064   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.8429    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.5769   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.9615    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    3.3901   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    1.8302   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -1.2133   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.8467    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.6070   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -0.8126    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -2.2513   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -2.5671   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -2.8726   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -2.0783    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -3.1082    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    3.3635   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.8354   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.3321    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.9821   -2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    3.8678   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -2.1004    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.4364   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073   -0.0222    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -2.8145   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894   -3.3753   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -3.6639   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -2.2457    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 23 27  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52095688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 0.03
11 0.03
12 0.12
13 -0.15
14 -0.18
15 0.62
16 0.12
17 0.62
18 0.62
19 0.69
2 -0.57
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 0.11
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.24
7 -0.55
8 -0.49
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
6 11 12 20 21 24 25 rings
6 16 22 23 26 27 28 rings
6 6 8 10 15 18 19 rings
6 7 9 11 12 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
20

> <PUBCHEM_CONFORMER_ID>
031AEAC800000001

> <PUBCHEM_MMFF94_ENERGY>
105.3627

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.848

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18334299781201853147
11796584 16 18266178336434288206
11991303 11 17677044647874708223
12107183 9 18269014110419587899
12422481 6 18057625307530187643
12553582 1 18122339352972018431
12623949 98 17915469495681028214
12633257 1 16415480475740043726
12714826 92 18270688550005144608
12990986 174 18410291393863357118
13140716 1 18411979169887091953
13402501 40 18057602062306578950
13690498 29 18336279954909897022
13726171 33 18055107374041265532
13785724 45 18267036131582093815
14114206 34 17240481399164560737
14251751 18 18411139100438848474
14251757 5 18192717747804455764
14863182 85 17616533295047731356
14866123 147 18339367362423315923
15042514 8 18409170970240198925
15320294 125 17608641718085712802
15927050 60 17260744050309861757
17492 89 18337389456146429750
17913733 40 17130116893667580928
1813 80 18265337381468167491
19958102 18 17829886538621256012
20775530 9 18200878507647023654
21133410 62 14879159657682265694
21781051 124 18114191783538876129
22849339 104 18194132810684425734
23379529 103 18339934731460436318
23559900 14 18411412878686595044
3380486 145 17416944249478857372
3383291 50 18339075987599793891
44062 13 18409169874622865263
463206 1 18048313350001417290
508706 21 18270120093487282919
5309563 4 18265617761123495703
5385378 56 17188135592187892721
563151 74 16700870851853790848
56633871 153 18340496655365274795
574716 61 17313684667344413068
613672 6 18194659670159838831
6371380 46 18056760919112113729
70251023 43 18046632475995051027
7970288 3 18336548329783401467
9709674 26 18270949185547632884

> <PUBCHEM_SHAPE_MULTIPOLES>
543.75
11.18
5.41
1.41
1.49
0.55
0.39
-14.48
-0.07
-5.12
-0.9
1.46
-0.17
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.621

> <PUBCHEM_SHAPE_VOLUME>
297.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$