1104827
  -OEChem-05062403373D

 37 39  0     0  0  0  0  0  0999 V2000
   -6.6191   -2.6262   -0.1138 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.6016   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    4.0356    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -1.8815    1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    0.2022    1.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    0.9405    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    2.3162    0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.7432   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.5089   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    0.1268    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    2.8827    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8101   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.7025   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.0666    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.2369   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.6610    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.4162   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -1.1219    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.6389   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -2.0559   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.1579    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.4080   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -1.5165   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -3.0340    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    2.8094    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    2.7654   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -1.7417   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.7106    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    1.0055   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.8620   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -2.2281   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -3.1127   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.2776    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.9750    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -3.7368    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -2.7492    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -3.5249    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  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 25  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 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 31  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1104827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.11
24 0.28
25 0.37
26 0.15
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 0.45
4 -0.36
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <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 15 16 20 21 23 rings
6 13 14 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0010DBBB00000001

> <PUBCHEM_MMFF94_ENERGY>
88.6209

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17679008319022046458
10928967 22 18337401512383646819
11578080 2 17750496418135725668
11796584 16 18340208470820888012
12107183 9 18342469114980181505
12363563 72 18341339949927301245
12403259 327 14907902716601832247
12422481 6 17203329970788098815
12549972 3 16196497127552756472
12553582 1 18412832377945696791
12788726 201 18337967679261758792
13533116 47 18196092373061382083
13955234 65 17909550902467814401
14251764 75 11383246687243382450
14347332 77 18411133676248458199
14528608 73 10953731236302067715
14848178 96 8358273548264014639
15042514 8 18268431231058530065
15183329 4 18411704284075470015
15342168 16 9799696995583435883
15342816 4 18410582790156402116
15885798 251 18413674612437531709
16752209 62 18261393286914215201
17492 89 18266741290477201990
17857418 61 18407757032414742631
1813 80 18411704313491777797
18222031 100 18272656778961122629
1979834 28 17346611797848925727
20028762 73 17917151723261242431
20403669 9 18342179977085410695
20645477 70 18268152139893910605
21033648 29 16558750079550526947
21267235 1 18341625853632608967
21756936 100 12822139072318147018
22950370 63 18411145740136053877
23366157 5 18048036556386078261
23503958 8 18121208793347419770
23522609 53 18047508675304936893
23559900 14 18130797749674377060
238 59 15068623747614774632
25222932 49 18267581501801635438
3004659 81 18333456447387806870
314173 41 18339650052163484917
335352 9 18341619205376799237
3421961 26 18270681003631801449
3680242 22 18410018728059918459
3886686 26 17259618145569799674
44062 13 18334572413594449941
463206 1 18334292093273599115
465052 167 18271816764841422447
5104073 3 18130233765477538273
59682541 52 15285900491016805995
7164475 11 18114461154701686948
7970288 3 18409444773994557515
960060 61 17531249486602163439
9709674 26 18124319569583172039

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
12.84
3.45
1.33
13.48
1.52
0.19
-12.74
0.28
-0.02
-1.13
-2.41
-0.6
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.456

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$