6918942
  -OEChem-04262421513D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.5992    2.8777    0.3406 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.1927   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -1.6454    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8650   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -2.8455   -0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771    0.3497    0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -0.6189   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -1.2374   -0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.5877    0.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9558   -0.8985   -0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6516   -1.0743    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    0.5331   -0.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5984    1.8874    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.6541   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.7014   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0922    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    0.0626    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -0.2818    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.7921   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -2.1126    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.4403    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.6005   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    2.1695    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.8984    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -1.8388   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    1.4536    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -1.9668   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    3.7190   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
13
9
7
15
5
4
12
3
6
8
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 0.12
17 0.62
2 -0.56
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0069931E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.584

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341610412597399768
10967382 1 18267021846013925837
12251169 10 18409442583718608490
12403260 363 18340477877314114501
12932764 1 17603853507938831198
13140716 1 18337387265707736907
13538477 17 18335979860790989327
14144814 61 18410009905700771882
14178342 30 18266719407708461074
14787075 74 16960977022016136786
15442244 35 18410290268629131920
15536298 74 18412825819836727120
15669948 3 18199185264082630231
15775835 57 18335144219237633276
16945 1 18411983554784619167
17802600 8 18410006602934542985
1813 80 17097496385111038210
18186145 218 17916313731711161513
20510252 161 18272933791435443745
20559304 39 18408604734430827504
20671657 1 18335991934376815580
21501502 16 18269269230432360806
21524375 3 18263927640147311367
22094290 62 18410572873066138392
22445834 79 18114455652532043674
2255824 54 17967814959836454650
22854114 111 18261109698929418608
23402539 116 18272075072869767031
23557571 272 17701538635156076138
23559900 14 18272087197462385502
2748010 2 17908706129054078159
350125 39 18338239267166043417
44154327 71 18337960102950322813
474 4 17678459886052518068
6333272 397 18411700959206351729
69090 78 18341607114347450503
7097593 13 18116421566596029874
7364860 26 18412544332085747942
74978 22 18410292519076080430
7832392 63 18337950091560429760
9709674 26 18413393141598007175
9981440 41 17758394463360274112

> <PUBCHEM_SHAPE_MULTIPOLES>
316.49
6.46
2.93
0.8
0.86
1.13
-0.06
1.13
-0.67
0.44
0.19
-0.32
0.04
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.331

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$