1275895
  -OEChem-04252408583D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.8730   -0.0161    3.8297 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    3.1560    0.6570 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    1.2539   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.2971    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -4.1365   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    1.5499    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.9458   -0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -2.2655   -0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.0090   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.7120   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -0.0099   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -2.2549   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -2.9830   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -1.2708    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -0.4676   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    0.4765   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.1298    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    1.2830    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -0.3486   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    0.6175    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.1856    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    2.2247    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    0.5932   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    1.8798    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    2.0855   -2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    3.3181   -2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -3.2321   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -2.6204   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.5833   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -1.7606    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.6398    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.3356   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.2236    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.3090   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    2.3921   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    1.5274   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    3.9745   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    3.0387   -3.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    3.8772   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619    1.5192    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1275895

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
3
4
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.62
11 0.12
12 -0.18
13 0.62
14 0.03
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.11
25 0.28
27 0.15
28 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
40 0.45
5 -0.57
6 -0.53
7 -0.18
8 -0.43
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 8 9 10 13 rings
6 11 18 19 22 23 24 rings
6 14 15 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
001377F700000001

> <PUBCHEM_MMFF94_ENERGY>
86.3596

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17240769441130540418
11796584 16 12175623953882816508
12107183 9 18341607132366246082
12128747 34 17241883186390919770
12390115 104 18057622042958858026
12403259 118 17749389325309598116
12422481 6 17894905231491828236
12549972 3 17533509919595824883
12769317 202 18270387309467456124
12892183 10 17385723603712383322
13103583 49 15285355115662851812
13402501 40 18261100851408137309
13544653 18 8574720100272967738
13583140 156 17967250922723480106
14178342 30 16443355243188513995
14468879 13 18187356589663989453
14790565 3 18200605786473071440
14848178 96 18202563999359359168
14950920 106 16009308841815401268
15131766 46 18059857247214441737
15183329 4 18059583507731929564
15324884 4 17898028858111565599
1768 210 17559943501919562272
19784866 34 18273502281659364786
20511986 3 16988002682861419177
21033648 144 18411134766426080022
21033648 29 18114179713688978156
21315759 148 17022911176864280360
21756936 100 17059794293901444747
22122407 14 17769118760564719657
22182313 1 18188503354158018015
23559900 14 17917720123991774694
283562 15 18055630870050922847
2838139 119 18262781991632624284
314194 84 10953464041965015762
3418910 222 16819392936316371836
350125 39 18056201508026835371
4169191 19 17915173740930115072
474 4 18202572752028448410
497634 4 17989208191953499149
5104073 3 18268147733874845338
5486654 36 8790614752936402767
57634706 280 17460869585171025421
57724786 102 18200039408644760563
633830 44 17632033978258418582
6679774 75 14575255614558592989
9981440 41 17967805016960751931

> <PUBCHEM_SHAPE_MULTIPOLES>
519.51
13.41
3.78
2.51
15.47
0.71
-1.79
-13.27
-3.96
1.16
2.72
-5.93
-1.39
3.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.989

> <PUBCHEM_SHAPE_VOLUME>
298.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$