44118304
  -OEChem-04242409053D

 24 25  0     1  0  0  0  0  0999 V2000
    5.0793    0.0217   -1.2139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.7372    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.1111   -0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8705    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.4613    0.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    0.6128   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.3684    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.5174    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.8671    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.1070   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    1.4309    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -0.9538   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    0.1952   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -1.1834   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.2805    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    1.6546   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.0827   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    2.4858    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -1.7733   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    2.3294    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -1.9439   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -1.0645   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.8641    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -1.5941   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44118304

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
3
11
5
12
10
4
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.14
10 0.53
11 -0.15
12 -0.15
13 0.08
14 0.28
18 0.15
19 0.15
2 -0.22
20 0.15
21 0.15
3 -0.36
4 -0.51
5 0.42
6 0.06
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
5 2 4 5 6 10 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02A1312000000001

> <PUBCHEM_MMFF94_ENERGY>
43.8912

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 16805323288809680790
11543360 7 16588302830428263439
12032990 46 18272931665574123475
12119455 92 14490188332193325896
12236239 1 18186801366261612718
12251169 10 10447930555512447344
13288520 33 18060144219268762164
13581323 91 18272646835763711532
13675066 3 10447931671818991532
13690532 89 18408881823971752259
13760787 19 18040149613587776699
13760787 5 17895196567064369657
14115302 16 18260833747148723486
14144814 61 18336263461908172600
14251718 22 18341335565208660908
14576447 43 18334574663714239998
14911166 2 18410009957551602821
14943859 89 13839983326288017664
14993402 34 18113901567311681548
15501527 24 18260272987971365230
16945 1 18272363162043372249
17834072 33 18334296491709623174
1813 80 13901647233526481904
18186145 218 18334568070934165965
19422 9 18261391088070035098
200 152 18113336414129733985
20645476 183 17968099758601167015
20871999 31 18411703162150372589
21119208 17 18187087264906938884
22926399 37 17023191538911840948
23402539 116 18342737399178447853
23402655 69 17749384836820860333
23557571 272 17917721162208107508
23559900 14 18272929457934813064
23598291 2 17970348114188197450
474 4 17532382052952799700
57096353 35 18187367631666068638
7364860 26 18057882639968148464
77492 1 18114180791999907176
8030462 33 18259987063313726672

> <PUBCHEM_SHAPE_MULTIPOLES>
277.34
9.17
1.29
0.95
2.34
0.23
-0.01
-2.46
-3.2
-0.94
0.04
0.84
-0.1
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.22

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
