747597
  -OEChem-04252407303D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.7724   -1.3858    0.2513 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -0.8949    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -0.2455    0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    3.3333   -0.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -0.6254    0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.5050   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.2564   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -0.1819    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -2.0338    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.1692    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.7751   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    2.1455   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    1.0365   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.8316   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    0.3491   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9805    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.3695   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    0.2618    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.4134    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -3.8307   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -2.1660    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.3727    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    2.8228   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    2.0826   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -2.5955   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.3713   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.5008    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -0.8899   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446    0.2380    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -4.3802   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -4.1157   -0.1792 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  3  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>
747597

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000B684D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9137

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822018617906612577
10616163 171 18341612680741494031
12107183 9 17838349488832785145
12236239 1 18059578027074156537
12363563 72 18043246829978663074
12553582 1 18338799983699268358
12596602 18 16988284287188496547
13140716 1 18192990641626107872
13533116 47 18272091613332402587
13583140 156 17489009480021463617
13836976 161 18261958569245654268
13862211 1 18334290938702180714
14844126 61 16533130066627590762
14848160 33 18260820458662607195
14863182 85 18409454682858064782
15375462 189 18060134362529872881
15635459 17 18187085048646097275
15848702 151 18408325463131081411
16945 1 18408323293682395628
17138139 8 17266913864934231471
17492 89 18341615863502138307
200 152 18411414042675115945
20028762 73 18201155580345975446
20645477 70 18334289894645092069
21197605 99 17975423726404289595
21267235 1 18410017645173959850
2255824 54 18338239374635184492
2334 1 17903920298736238728
23557571 272 16877933950218607965
23559900 14 18410287000280469041
23598288 3 17488742255988794761
2748010 2 18048021979219122036
3060560 45 18410576223451865974
33824 294 18335137639199867561
602551 16 15769207388209216837
7097593 13 18128545872836084433
7364860 26 18411140238209068644
81228 2 17472122987084278480
9709674 26 18334019380509706843

> <PUBCHEM_SHAPE_MULTIPOLES>
389.96
8.78
3.33
1.02
8.77
1.83
-0.04
3.24
1.12
-3.72
-0.9
0.61
0.09
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.514

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$