3852223
  -OEChem-05072401223D

 30 31  0     0  0  0  0  0  0999 V2000
    4.7772   -2.1598    0.4017 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.6408    0.4877 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -0.3179    1.0882 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.2049    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.5079   -0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.4413    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -0.3795   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -1.7793    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.3218   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -1.7905    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    0.2997   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -1.1155    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.6988   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.6150   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.3045   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -0.8831   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.4895   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -2.2096    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -2.4329   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.1889   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.3581   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -1.2863    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -2.8258    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.7229   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.9396    0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -1.7117   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522   -1.0861    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.6085    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    1.1800   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.5240   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3852223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
14
39
21
20
12
13
36
38
9
32
31
19
35
34
22
3
30
28
10
4
23
17
16
7
25
18
24
29
27
26
5
37
11
1
15
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.06
13 -0.02
14 -0.15
15 -0.15
16 0.1
2 1.5
28 0.42
29 0.15
3 -0.08
30 0.15
4 -0.65
5 -0.65
6 -0.91
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
5 3 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003AC7BF00000002

> <PUBCHEM_MMFF94_ENERGY>
10.9179

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343587356026294317
10465860 250 18343298150145393586
10498660 4 7853569110690502362
10618630 7 18342740702182248062
10751810 167 18113340825309105871
12186901 62 17168133530199847799
12251169 10 13614245888171090919
12363563 72 18202848742516239318
12553582 1 17918001585186622454
12707595 3 18201443617994894172
12892183 10 13973967601266875294
13296908 3 18411416254008000512
14115302 16 18259703384876335750
14251764 30 17750253515922326515
14252887 29 17561088012088100262
16752209 62 18264197015979687573
17804303 29 18409450319276539927
18186145 218 13984664767241928806
20361792 2 18202566202160811973
20645477 70 18129377258245213559
20671657 53 18412266146532026064
21069387 34 16702296901771864501
21250096 35 18413669106337002458
21713013 43 17458341957286326575
22646028 28 18408887308951204158
23227448 37 9294128367899057170
23526113 38 17968662734276614376
23557571 272 18130224836166968496
23559900 14 18409720743487027392
25 1 13840265849632361432
3004659 81 18040998415052978270
3082319 5 17240484727489850102
328317 168 8790886250915009619
3286 77 18272085063137757743
465052 167 18265063594894996931
6333272 397 9943808889145062351
633830 44 14779268613627234719
7364860 26 17983578790681794465
74978 22 17986955343946305775
81228 2 17844544209677961576

> <PUBCHEM_SHAPE_MULTIPOLES>
326.19
8.27
2.32
1.28
1.2
0.3
0.09
-6.09
-0.75
0.23
0.57
0.46
0.43
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.726

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$