1593310
  -OEChem-05102404073D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.8013   -1.3842    0.2452 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.9172    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.2038    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    3.3408   -0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.6156    0.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    1.5290   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.2476   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.1900    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -2.0226    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.1955    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    1.7499   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    2.1534   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.9984   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -2.8147   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    0.3889   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9119    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -0.3237   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    0.1992    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -0.4187    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -3.8241   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -2.1440    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -2.3751    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    2.7963   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    2.1185   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -2.5650   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.4554   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.3891    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.7995   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.1349    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -4.3687   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -4.1227   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  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 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1593310

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 0.69
11 -0.18
12 0.62
13 0.03
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00184FDE00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8844

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822018622227986121
10616163 171 18341612685031193079
12107183 9 17838350588339138169
12236239 1 18059859502050867201
12363563 72 18043528309223967242
12553582 1 18339082562493117102
12596602 18 17060340781714783699
13140716 1 18193272116613394016
13533116 47 18272373088298563747
13583140 156 17489009484337555881
13836976 161 18261958564966511220
13862211 1 18334290938707422978
14844126 61 16533131166155055778
14848160 33 18261101933628768339
14863182 85 18409736157850586702
15375462 189 18060415837501302289
15635459 17 18187085048630266523
15848702 151 18408606938102523819
16945 1 18408604768659093276
17138139 8 17267195339910942127
17492 89 18341615863491569315
1813 80 18127143973756291382
200 152 18411414042685665457
20028762 73 18200873005878729502
20645477 70 18334289894623986549
21197605 99 17975705201370450731
21267235 1 18410017645184496362
221490 88 18336545997594332990
2255824 54 18338239374635190980
2334 1 17903921402553402800
23557571 272 16950273023533488589
23559900 14 18410005525287934113
23598288 3 17488743351200187073
2748010 2 18048023078741305804
3060560 45 18409732906612844324
33824 294 18335137639184043305
602551 16 15697432368654359077
7097593 13 18128545877136306993
7364860 26 18411140242509323688
81228 2 17472124086601187512
9709674 26 18334299760264482259

> <PUBCHEM_SHAPE_MULTIPOLES>
389.96
8.89
3.31
1.03
8.92
1.79
-0.04
3.36
1.05
-3.79
-0.92
0.64
0.09
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.341

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$