16194533
  -OEChem-04232422473D

 40 42  0     1  0  0  0  0  0999 V2000
   -6.7062    2.4286    0.1868 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -3.1303   -0.2921 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6124   -2.0247    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.3481    0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    0.0658    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.7789   -0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.5562    0.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2002    2.0320    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.7811    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.3370    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    2.0171   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.6582    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.6097   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -0.7962    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -0.6173   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -1.7426   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   -0.1406    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    0.1690    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -0.0002    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.2141    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -1.3071   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9598    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526   -1.4501   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -0.2956   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    1.9620    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    2.3283    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.8565   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    1.6934   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    3.1100   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.6158   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    1.5639    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -2.5006   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -2.7373   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.6678    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.2275   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -0.8840    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.7405   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.1790    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -2.1891   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.4753   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16194533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
64
63
37
68
23
38
60
69
22
24
27
32
54
74
4
71
18
14
51
66
75
62
70
73
7
1
17
57
30
61
52
72
43
2
76
19
53
15
26
29
39
8
58
49
41
50
20
33
28
6
12
9
36
31
48
25
56
42
10
40
65
16
13
46
21
44
59
55
47
67
11
45
35
5
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.12
12 -0.15
13 -0.15
14 0.57
15 0.1
16 -0.15
17 0.06
18 -0.05
19 0.01
2 -0.11
20 0.54
21 -0.15
22 0.12
23 0.11
24 -0.15
3 -0.57
31 0.15
32 0.15
33 0.15
37 0.4
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.48
6 -0.6
7 0.3
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
5 5 7 8 9 10 rings
6 19 20 21 22 23 24 rings
6 9 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F71BE500000003

> <PUBCHEM_MMFF94_ENERGY>
77.3121

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124030398695512623
10595046 47 18409166644939021995
11315181 36 18260829319823379231
11524674 6 16271650087557879927
11719270 70 18131347475729851774
12107183 9 17761772867138329787
12166972 35 18335986457882192740
12236239 1 18409448106919957151
13167372 99 18411138008910357376
13631057 29 18342453794779263931
13785724 45 17907013972528880610
14251764 18 18259982700228191032
14341114 176 18335424581986599833
14528608 73 18410857702106495212
14933364 13 18410294709298398257
15183329 4 18341337721161151220
15196674 1 18411136952385137353
1577012 14 18335142015888015524
15778101 99 18413109438424196169
17844677 252 18412269471237418841
18681886 176 18271518780099953786
21130935 74 18413103953297870034
21236236 1 18412262861715494275
21267235 1 18412549833327301162
21315763 129 18411418423024721661
21315763 28 18410854374108318247
21709351 56 18410004446839627981
23081809 10 18260548956488863295
23402539 116 18409726275130611015
23522609 53 18192459482842120757
23536379 177 18410855455859607498
23559900 14 18343293739709716699
3004659 81 18408605851607666664
335352 9 18410294710232140118
34797466 226 17417541326883846797
350125 39 18410009914686683076
3545911 37 18411699859884770873
4073 2 18114186370993957771
4214541 1 18411981347814779801
4325135 7 18412543232658698335
439807 62 18340487872151717211
5104073 3 18410572890356953579
59755656 520 17167583778617558963
67856867 119 18409167748614021229
7495541 125 17632573911339552739
9996256 80 18411136960943540423

> <PUBCHEM_SHAPE_MULTIPOLES>
484.09
19.97
2.84
0.72
1.43
0.24
-0.12
-0.81
-0.1
3.55
-0.17
-0.38
-0.16
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.376

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$