17374543
  -OEChem-04262415103D

 37 39  0     0  0  0  0  0  0999 V2000
    4.8272    2.1856    1.7739 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540   -2.2103    0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.2644   -0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.7040   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -0.1450   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -0.4427    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    0.1484   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692   -1.0693    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315    1.1797   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402    1.2771   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.2241   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603   -1.1633    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.0325    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4403   -0.0374    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -2.1267    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    2.3797   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.1471    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.1540   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    0.5523   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452    0.7764    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -0.8793   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    0.3655    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.2901   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -0.6676   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    2.2289   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425   -2.1067    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5233   -0.1206    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -3.0941    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    2.9487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    3.0325   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    2.0940   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -2.1469    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -1.3719   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.3885    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    0.8383    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -2.0936   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.9874   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17374543

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
6
9
3
10
8
14
4
11
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 -0.15
11 0.47
12 -0.15
13 0.03
14 -0.15
15 -0.07
16 0.14
17 0.38
18 0.09
19 0.54
2 -0.16
20 0.11
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.06
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.51
6 -0.37
7 0.09
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 18 20 21 22 23 24 rings
6 2 7 8 11 13 15 rings
6 7 8 9 10 12 14 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>
2

> <PUBCHEM_CONFORMER_ID>
01091D4F00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1366

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17168144533884928274
10319926 262 18261109720314526211
10411042 1 17974574903981488811
10638233 991 15647062577107955734
10835480 77 18272928358391855384
11315181 36 17989491827034976673
11524674 6 17846779615675558783
11719270 70 18202282477444749494
12166972 35 18335706069843522300
12236239 1 17313107470562483638
13402501 40 18413389830351691004
13533116 47 14979684243707429094
13878862 14 17417796371465501832
14251764 18 17894351103337617222
14294032 229 17460032881431568829
14556957 393 15913336801169531705
14856354 85 15864079788615805763
14933364 13 18411702092930070224
15183329 4 18410296869925365698
15348495 7 18271241746092916922
15419008 47 18342454833781879456
15778101 99 18336267856456242737
15799311 1 14634870859684643498
17844677 252 18060146444283556080
19489759 90 18333450958704406291
20157964 124 17561365089397861044
20281389 69 18409449202073450633
21033648 29 18200579415473704648
21267235 1 18187936114028217811
21279426 13 18342174462247279673
21859007 373 18337945710493795732
220451 1 15068623803222431034
23198884 109 17560803217317798307
23522609 53 16733568047173176660
23559900 14 18412823611880684824
2838139 119 18272928319731562973
3004659 81 18040720285940038140
335352 9 18334296465929419517
3383291 50 18114747156911967035
3545911 37 18408323276428452526
4073 2 18113904918183173482
5104073 3 17677333955906837696
5385378 56 18041841688367444387
542803 24 16443347580708115278
559249 180 18333450945772064047
59755656 215 18408888404231259246
59755656 520 16443067214012510683
9995097 60 18341896303175115102

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
21.47
2.14
0.98
5.93
0.46
0.15
3.91
-1.07
-1.15
0.34
1.07
0.23
2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.84

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$