2733579
  -OEChem-05112413253D

 37 39  0     1  0  0  0  0  0999 V2000
   -6.0913    1.8107    0.8106 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.0693    1.1465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -0.6151    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.3736    0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    2.9908   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.6448   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.5093   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -2.0285    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -2.3514    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.2817   -0.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    1.7626   -0.6014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6653    1.7417   -0.0538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9260    0.6148   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0518    0.3454   -0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1726   -0.7051   -0.1381 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8556   -1.7770    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4878    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -0.3222   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -1.4717   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.6856   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.6834    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -1.6667   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    0.5022    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -0.6557   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7344   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    2.0873    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    0.8320    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0997   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -1.0570   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    2.9681   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    3.5225   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.3163   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -2.1950   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -3.1863   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -2.5678   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -2.7292    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -0.7960   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733579

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
44
42
46
45
31
30
33
51
24
20
52
18
23
37
12
29
35
1
41
5
19
38
53
22
14
17
10
39
4
9
21
7
25
40
15
49
28
43
32
50
47
34
27
11
3
8
26
16
13
48
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.03
11 0.28
12 0.28
13 0.28
14 0.56
15 0.34
16 0.66
17 0.06
19 -0.15
2 -0.18
20 -0.3
21 0.18
22 -0.15
23 0.11
24 -0.15
3 -0.56
30 0.4
31 0.4
32 0.4
33 0.15
34 0.27
35 0.15
36 0.5
37 0.15
4 -0.34
5 -0.68
6 -0.68
7 -0.68
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 hydrophobe
1 10 cation
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 8 9 16 anion
5 10 17 18 19 20 rings
6 18 19 21 22 23 24 rings
6 3 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029B60B00000002

> <PUBCHEM_MMFF94_ENERGY>
58.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.498

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272926137977918783
10595046 47 18268428108722307399
10906281 52 17969510475755324992
12107183 9 18195528078144731747
12236239 1 18411982455293967019
12553582 1 18189885440685998146
12633257 1 18341896247292846701
12670546 56 18271522086834394085
12788726 201 17845947255266096809
13073987 5 18339923822343425827
13167823 11 18411698811543647927
13533116 47 18339357573728579051
13583140 156 18114759208262372049
13785724 45 17907864993937870343
14341114 176 18334583447112290475
14739800 52 17844797269409674136
15042514 8 17686892822863504762
15183329 4 18412824673133096501
15196674 1 18413108385772047717
15250474 111 18341600564470161503
15442244 35 18411418393102297416
17349148 13 17989485225585924583
17492 89 18339361984497189303
17818456 19 18201722803923166201
17844677 252 18337116752004348115
1813 80 17822861857795354558
18335252 114 18335689513488323917
18681886 176 17917712452752519652
20511986 3 18272076232310788384
20645477 70 18409165528400772382
20715895 44 18198062470291957553
21033648 29 16732973229037107165
21065198 48 18411699915513474559
21267235 1 18340215166717334190
21421861 104 18114450194293118984
23402539 116 18060416915802026109
23557571 272 16701751470779300089
23559900 14 17775015561129262332
23598288 3 18057605563259352375
2838139 119 18116704120517016741
3004659 81 18343023281034093086
335352 9 18341332197996544413
345986 75 18044360644052912712
34934 24 18340205288809336108
350125 39 18340488876841735449
3680242 22 18341340985520841505
4073 2 18042411394377905034
4214541 1 18341896303101041157
474 4 17897726693812977932
5104073 3 18412262856961487963
543358 83 18410013251838978510
573450 72 18201433675573196635
633830 44 18186235143575000915
67856867 119 18341607170229550336
9981440 41 17328297459913608401

> <PUBCHEM_SHAPE_MULTIPOLES>
455.65
12.84
2.91
0.97
2.79
0.65
-0.18
0.68
-0.98
-1.02
0.09
-0.11
-0.12
-2.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.698

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$