1360731
  -OEChem-05092414323D

 38 40  0     0  0  0  0  0  0999 V2000
   -5.7172    3.4146   -0.6826 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    1.5121    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -2.7795   -0.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -2.0568   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.5933    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -2.3742   -0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.1313    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.1742    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.3538    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -1.9659   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.6026   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    1.1836   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956   -1.0111    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.6777    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045    1.6273   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172   -0.5676    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.2656    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    0.7515    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    0.7584    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.1324    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.5758    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.7175   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -0.9400    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    1.3532   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    0.0245   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.3622   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    1.8711   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -2.0181    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.7368    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -1.2430    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.6979   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    1.0823    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    2.1793    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -1.3648    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    2.7592   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -1.9728    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.1040   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.2587   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  3  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  3  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1360731

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.11
10 0.69
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
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
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 21 22 23 24 25 rings
6 5 6 8 9 10 11 rings
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0014C35B00000001

> <PUBCHEM_MMFF94_ENERGY>
101.6717

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187088322065376137
100830 39 18410293601297419953
10165383 225 18272373054160313169
10411042 1 17906172107837009271
11315181 36 17203050776359666744
11524674 6 17132115766266143423
11578080 2 17024571306009483351
11719270 70 18130786729595644302
12236239 1 18186519917139192936
12788726 201 17774723047870524865
13533116 47 17417816098345023094
14251752 14 18410854365354814512
14251764 18 18333448764071011510
14856354 85 16443073815451168691
14933364 13 18334577949485696608
15021287 119 17603590754851424709
15183329 4 18411976971079646318
15461852 350 18343576361748787325
15849732 13 18113338626132954324
15927050 60 18408601478477742555
17780758 139 11746937556453824861
18608769 82 18340209695736348083
19611394 137 17896616161905269403
20281389 69 18408322202829332760
20621476 66 18409169917672524500
21033648 144 18115862994058074829
21236236 1 18342456001769896991
21267235 1 18339645667413780475
21279426 13 18270686355044722142
22224240 67 14562530708633768368
23402539 116 18272647982657194820
23536379 177 18334012800609019384
23559900 14 18059569256724688312
23569943 247 11598079092507188308
2838139 119 18341607131363685725
3004659 81 18409450294065729944
335352 9 18341894120930600861
350125 39 18410854348116974976
3545911 37 18342740727952025834
4073 2 17968662743758144650
4938544 92 15647323114493410783
5104073 3 18116158771143622667
5265222 85 18339647870842337910
559249 180 18412823607596500694
59755656 215 18343304730488952534
59755656 520 17603301587366779906
6327066 14 18189889826211767021
6328613 192 18409730681735823928
6669772 16 17846505798440959839
7226269 152 18131071532501797617

> <PUBCHEM_SHAPE_MULTIPOLES>
492.86
20.59
2.71
0.7
21.38
0.31
-0.01
9.71
-0.6
-3.63
-0.63
-0.23
0.05
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.133

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$