1369587
  -OEChem-05082403013D

 40 42  0     0  0  0  0  0  0999 V2000
    6.5503   -3.1124   -0.4924 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.2902    1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.3240   -0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    4.1074    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.4326   -1.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.9359    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    2.2545    0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.9762    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.6887   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.0123    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.9585    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.2123    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.2658   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    0.4293    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.4790    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    1.1938   -1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.2807   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    0.3636    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.5507   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.2856   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -2.2102   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.5659    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -1.8529   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -2.1739    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -3.4115    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.6182    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    3.1947    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    0.4910    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    1.8389   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -1.6467   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    1.3513    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.2401   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -3.2095   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -0.2719    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -2.4682    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.6648    2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -4.1078    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260   -3.1439    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -3.9216    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -1.3413   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1369587

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.11
24 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
40 0.45
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 6 7 8 9 11 rings
6 10 17 18 21 22 23 rings
6 13 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0014E5F300000001

> <PUBCHEM_MMFF94_ENERGY>
83.663

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17272259591715885927
11049842 53 16160131918456838693
11796584 16 17967523571536940514
12107183 9 18059303063521354001
12342043 65 18042978751500743115
12363563 72 18342176635437233052
12403259 118 12391216223821828202
12422481 6 16844739607939036110
12623949 98 17904787792052353387
12788726 201 17836917910975413008
13103583 49 16272210786135625290
13402501 40 18334020514170407795
13544653 18 18341611490908595284
14251740 79 17749118754944005578
14950920 106 17844266209809867787
15352361 1 18343014467692623612
15510800 12 18334853947999673891
17138139 8 17675928694769771402
17780758 139 17202760384935851952
17870717 6 17748825198725061007
1813 80 17917718997782162420
18927931 339 18057605374148441846
20693207 138 18113897212663346661
21307412 95 18186516623290271351
21315759 227 18260266356368234842
21401589 2 11815633964815437091
21796203 349 18058192646522979970
221490 88 18409450327413086224
22950370 63 18273214166937488660
23379529 103 18042697263233117291
23559900 14 17968370255905076989
25025965 108 17698415773163539278
314194 84 18272087236106431188
329604 57 18335146388581122878
4015057 19 18270101535856535221
4073 2 18335704884716859194
46194498 28 17895748612149120380
484985 159 18261684671050261491
5104073 3 17986947450307937624
5365585 94 18337398132070070914
5486654 36 18340778052494270153
58260988 647 18268421499512022119
6371380 46 18335139748947032673
6431902 208 18340768131394356598
6669772 16 17910114943522790068
7970288 3 18272642433554836646
9709674 26 18336537330941108421
9862886 166 18040155128204601978
9980921 52 17913483829944423183

> <PUBCHEM_SHAPE_MULTIPOLES>
486.99
13.57
3.97
1.56
11.5
0.53
-0.15
-14.86
-1.77
0.07
2.2
-2.85
-0.77
3.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.486

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$